公開セミナー情報

化学システム工学専攻公開セミナー
化学システム工学科・専攻では、様々な分野から講演者をお招きし、 最新の研究トピックス等についてご講演いただいております(不定期)。 他学科・専攻や外部からの参加も歓迎しております。 講演題目・内容一覧をご覧下さい。
 

2017年度のセミナー

第305回化学システム工学専攻公開セミナー(第1回レジリエンス工学インターナショナルセミナー)

主催:レジリエンス工学研究センター
共催:化学システム工学専攻

日  時:2017年9月19日(火) 10:00~12:00
場  所:東京大学工学部8号館2会大小会議室(226号室)

 
講演題目
マルチスケール・マルチフィジクスシミュレーション
講演者
Keynote Lecture
"Scale-up of particle flow, mixing and segregation using DEM simulations"
Dr. Benjamin Glasser
Professor, Rutgers University
Director of the Catalyst Manufacturing Consortium Director of the Pharmaceutical Engineering Program

General Lectures
"Simulation-based design of pharmaceutical manufacturing processes"
Dr. Hirokazu Sugiyama (Associate Professor, UTokyo)
"State-of-the-art modeling on a gas-solid-liquid flow in a complex-shaped boundary"
Dr. Xiaosong Sun (Project Researcher, UTokyo)
概 要
米国Rutgers大学のBenjamin Glasser教授をお招きしてのセミナーを、レジリエンス工学研究センター(担当:酒井幹夫准教授)主催、当専攻共催という形で開催します。Glasser教授は粉粒体の流動・プロセスの専門家で、Rutgers大学での触媒製造コンソーシアム、ならびに製薬工学プログラムのディレクターを務めています。当日はDiscrete Element Method(DEM:離散要素法)に基づく粉流体シミュレーション、とりわけスケールアップに注目した研究をKeynote lectureとしてご紹介いただく予定です。他にも2件のGeneral lectureを予定しています。詳細はこちらをご覧ください。

Glasser教授のプロフィール :
Prof. Benjamin Glasser obtained his PhD from Princeton University (1996). In 1997 he joined the Department of Chemical and Biochemical Engineering at Rutgers University where he is currently a Professor. His honors include the Merck Excellence Faculty Development Award, the Bristol-Myers Squibb Young Faculty Award, the Rutgers University Scholar-Teacher Award for excellence in research and teaching, and the PSRI Lectureship Award in Fluidization from the AIChE. Professor Glasser serves as Director of the Catalyst Manufacturing Consortium and Director of the Pharmaceutical Engineering Program at Rutgers.
世話人
杉山 弘和(内線27227)



第304回化学システム工学専攻公開セミナー
日  時:2017年8月25日(金) 10:30~12:00
場  所:東京大学工学部3号館6階6B04室

 
講演題目
Zeolitic Materials with Hierarchical Porosity: A Comparison of Different Preparation Pathways
講演者
Prof. Wilhelm Schwieger
Lehrstuhl fur Chemische Reaktionstechnik, Friedrich-Alexander-University Erlangen-Nurnberg, Germany
概 要
Hierarchical zeolites do not only offer the possibility of reducing mass transfer limitations, but they also allow the catalytic conversion of large molecules over zeolites. However, the extra porosity in hierarchical zeolites often leads to low selectivity of the product. Thus, introducing additional pores with an optimal size and specific surface properties is very crucial in the preparation of hierarchical zeolites to minimize the mass transport limitations and preventing the formation of unwanted bulky products. Therefore, novel synthesis routes are required to prepare hierarchical zeolites with tuneable porosity. Starting from an attempt to classify different hierarchical system the talk will provide an overview and comparison of such preparation pathways. A special focus will be laid on the recent work of the Erlanger groups.
世話人
大久保 達也(内線27368)



第303回化学システム工学専攻公開セミナー
日  時:2017年8月4日(金) 10:30~12:00
場  所:東京大学工学部3号館6階6B04室

 
講演題目
Publishing in Wiley Materials Science Journals: Success toward Publication in Top Journals
講演者
Dr. Guangchen Xu
Deputy Editor: Small, Advanced Energy Materials, and Advanced Science Wiley
概 要
A highly competitive research environment with increasingly limited research funding has created a “Publish or Perish” attitude among scientists who are judged on the quantity rather than quality of their research articles. This presentation provides a brief overview of current trends and challenges in scientific publishing, some ethical considerations, how publishers and authors interact and influence each other, and how the publishing arena is being transformed. Tips will be presented on how to select an appropriate journal for your paper, what aspects of preparation and presentation to focus on from an editor’s and referee’s perspective, and hints for increasing the discoverability of your paper after publication.
世話人
大久保 達也、チャイキッティスィン ワッチャロップ(内線27368)



第302回化学システム工学専攻公開セミナー
日  時:2017年7月21日(金) 15:00~16:30
場  所:東京大学工学部3号館6階6B04室

 
講演題目
Recent Advances in the Textural Characterization of Hierarchically Structured Nanoporous Materials
講演者
Dr. Matthias Thommes
Quantachrome Instruments, Boynton Beach, Fl 33426 ,USA
概 要
In recent years, major synthetic efforts have been focused on the introduction of hierarchical pore structures into many different materials such as zeolites, carbons, silicas, MOFs, hybrid layered and pillared structures. Nanoporous materials which consist of hierarchical pore networks with pore widths spanning the entire micro-mesopore range (i.e. up to 50 nm) allow one to overcome accessibility and diffusion limitations associated with classical microporous materials for catalysis and separations.

In this talk, recent developments in the structural characterization of these materials will be described. An accurate textural characterization is crucial not only within the discovery process of novel hierarchically ordered nanoporous materials but also contributes to advance their application in a variety of areas including heterogenous catalysis, separation, battery devices, drug delivery. Among a variety of techniques, gas adsorption is widely applied because it assesses a wide range of pore sizes, spanning the entire micro- and mesopore range.Within the last two decades major progress has been achieved in physical adsorption characterization also because of the development of advanced approaches based on statistical mechanics such as molecular simulation and density functional theory (DFT) [1]. This progress, coupled with the availability of high resolution experimental methodologies for the adsorption of various subcritical fluids (also allowing one to couple adsorption techniques with complimentary techniques such as small angle scattering), has led to major advances in the structural characterization of nanoporous materials. However, major challenges still exist concerning an in-depth characterization of complex pore networks. Application of characterization techniques to hierarchical materials has revealed new phenomena, such as cavitation processes during desorption, and led to significant refinement of these techniques [2].

[1] M. Thommes, K. Kaneko, A.V. Neimark, J.P. Olivier, F. Rodriguez Reinoso, J. Rouquerol and K.S.W Sing, (IUPAC Technical Report), Pure Appl. Chem. 87, 1051 (2015).
[2] K. A. Cychosz, R. Guillet-Nicolas, J. Garcia-Martinez, J., M. Thommes, M. Chem. Soc. Rev. 46, 389, (2017).
世話人
脇原 徹(内線27368)



第301回化学システム工学専攻公開セミナー
日  時:2017年5月30日(火) 10:45~12:00
場  所:東京大学工学部3号館小会議室1(6C02号室)

 
講演題目
Computer Aided Process Engineering in the Pharmaceutical Industry
講演者
Dr. Salvador Garcia-Munoz
Computer Aided Process Engineering, Small Molecule Design and Development, Eli Lilly and Company
概 要
Trends and changes in the regulatory environment have driven the pharmaceutical sector to embrace changes in the approach to process development. Shifting from an empirical and mostly experimental approach, to a strategy that seeks deeper process understanding. Specifically, the process systems engineering field has found many applications for straightforward application of model and simulation of unit operations. In a span of 10 years, the deterministic modeling of manufacturing processes has gained substantial application in pharmaceutical process development substituting the more traditional empirical response surface approaches. In spite of the apparent replacement of statistics with deterministic models, there is still a significant overlap between these two fields. The overlap between statistics and deterministics is critically important especially when the model is being developed with marginal prior information. In these early stages, where the data is uncertain and model even more; the scientist must seek the application of statistical concepts that acknowledge the form and structure of the (potentially very complex) deterministic model. Computer Aided Process Engineering (CAPE) is presented as a practical implementation of modeling and simulation technology enhanced by optimization and statistics. CAPE enables the pharmaceutical scientist to make informed decisions for complex scenarios, using all the prior knowledge available as long as this is programed into the form of a mathematical model.
世話人
杉山 弘和(内線27227)



2016年度のセミナー

第300回化学システム工学専攻公開セミナー
日  時:2017年3月17日(金) 13:30~15:30
場  所:東京大学工学部5号館 52番講義室

 
講演題目
Organ-on-a-Chip: The new paradigm in physiologically relevant cell culture
講演者
Dr. Paul Vulto
Managing Director, MIMETAS (The Organ on a Chip Company)
概 要
Organ-on-a-Chip has recently emerged as the new paradigm in enhanced cell culture. The field builds on almost 26 years of developments in microfluidic and associated microfabrication techniques on the one hand and an urge towards ever more physiologically relevant cell and tissue culture approaches on the other hand. Application of microengineering techniques in cell culture enables structured co-culture, 3D culture, the use of flow and associated sheer stress and application of controlled gradients. It also facilitates incorporation of mechanical forces, integration of sensors and development of fully integrated systems, including sample preparation aspects, automated dosing and dilution series preparation.
Earliest work in microfluidic cell culture was initiated around the turn of the century and includes perfused transwell sytems, multi-organ systems and 3D liver tissue. Although many applications have been developed over the last 15 years, it was not until the paradigm shifting Lung-on-a-Chip publication of the Ingber group in 2010 that one could identify organ-on-chips as a field in its own right [1]. Since then, the field has expanded tremendously, both in terms of academic publications as well as commercial offerings.
Recently, we concluded that the field is currently shifting from a technology focus, aiming to develop prototypes and concepts, towards a biology focus, whereby validation of culture systems and integration of state-of-the-art stem cell and cell culture techniques is key [2]. At MIMETAS we developed a commercially available platform based on a microtiter plate format that harbours up to 96 chips and enables perfused 3D co-culture in a membrane-free manner [3]. This presentation will highlight both recent developments as well as work performed by MIMETAS and her partners.

[1] Huh D, Matthews BD, Mammoto A, Montoya-Zavala M, Hsin HY, Ingber DE, Reconstituting organ-level lung functions on a chip, Science. 2010 Jun 25;328(5986):1662-8.
[2] van Duinen V, Trietsch SJ, Joore J, Vulto P, Hankemeier T: Microfluidic 3D cell culture: from tools to tissue models. Curr. Opin. Biotechnol. 2015, 35:118?126.
[3] Wevers NR, van Vught R, Wilschut KJ, Nicolas A, Chiang C, Lanz HL, Trietsch SJ, Joore J, Vulto P: High-throughput compound evaluation on 3D networks of neurons and glia in a microfluidic platform. Sci. Rep. 2016, 6:38856.

オランダのMIMETAS社は世界に先駆けて、Organ on a Chipと呼ばれるチップ上で細胞を培養した、実用的な臓器モデルを開発し、販売しています。その創設者の一人であるPaul Vulto博士に、Organ on a Chipに関する講演をしていただきます。ご興味のある方は、是非ともご参加下さい。
世話人
酒井 康行(内線27073)



第299回化学システム工学専攻公開セミナー
日  時:2017年3月10日(金) 10:30~11:30
場  所:東京大学工学部3号館6階6C02号室(小会議室)

 
講演題目
Sustainability assessment of amine-based post-combustion CO2 capture
講演者
Dr. Sara Badr
ETH Zurich, Institute for Chemical and Bioengineering
概 要
A comprehensive, quantitative assessment framework is proposed and applied to evaluate and screen different amine-based post combustion capture process and solvent alternatives. The framework combines a life cycle assessment with an environmental, health and safety hazard assessment. The framework is used to identify critical performance parameters and conditions that can be adjusted for optimum operation of the capture process. The integration of the assessment framework into computer-aided molecular design applications for the development of CO2 capture solvents is introduced as an important measure to include sustainability factors at the earliest possible design stage. The uncertainties and challenges in quantifying the environmental impacts of solvent loss in the capture system are presented along with a model to predict solvent thermal degradation rates at stripper operating conditions.
世話人
杉山 弘和(内線27227)



第298回化学システム工学専攻公開セミナー
日  時:2017年4月7日(金) 15:00~17:00
場  所:東京大学工学部3号館6階6B04号室

 
講演題目
Computational Molecular Technology of Complex Chemical Reaction Systems:Applications of Red Moon Methodology
複合化学反応系の計算分子技術:Red Moon方法論の幾つかの実例
講演者
Prof. Masataka Nagaoka
Nagoya University
長岡正隆
名古屋大学大学院情報学研究科
概 要
Recent development of new experimental measurement techniques have made us realize how significant it is to consider chemistry by the number of molecules, not the amount of substance in mole, leading to the increasing important role of computational chemistry as a molecular science. On the other hand, when we try to treat computational chemically not only chemical reactions but also diffusion in "molecular aggregation states" where a huge number of atoms and molecules are gathered in condensation, such fact that these phenomena occur only very rarely has made it restrictive or sometime impossible to deal with them by the first principles methods of computational chemistry.

Under the circumstances, we have recently developed Red Moon Method, a new efficient and practical ‘atomistic’ simulation method combining Monte Carlo (MC) and molecular dynamics (MD) method with a Rare Event-Driving Mechanism, for large-scale chemical reaction systems [1] and applied successfully to analyze several materials important and valuable in next-generation industrial development [2, 3].

In this talk, several applications of Red Moon Methodology are explained from the practical viewpoint of molecularly controlling of complex chemical reactions, stereochemistry and aggregate structures [2].

[1] (a) M. Nagaoka, Y. Suzuki, T. Okamoto, N. Takenaka, Chem. Phys. Lett. 583, 80 (2013);
(b) http://www.mt.jst.go.jp/en/researchers/masataka_nagaoka.html. (2009).
[2] (a) N. Takenaka, Y. Suzuki, H. Sakai, M. Nagaoka. J. Phys. Chem. C, 118, 10874 (2014);
(b) N. Takenaka, H. Sakai, Y. Suzuki, P. Uppula, M. Nagaoka. J. Phys. Chem. C, 119, 18046 (2015);
(c) P. Uppula, N. Takenaka, M. Nagaoka. RSC Advances, 6, 65232 (2016).
[3] Y. Suzuki, Y. Koyano, M. Nagaoka, J. Phys. Chem. B, 119, 3636 (2015).
世話人
山田 淳夫(内線27295)



第297回化学システム工学専攻公開セミナー
日  時:2017年3月10日(金) 10:00~11:30
場  所:東京大学工学部3号館6階6B04室
*本セミナー(第297回)と第295回化シスセミナー(11:30-13:00 Prof. Dr. Prof. Dr. Oliver Kuhn)は連続して行われますので, 第295回化シスセミナーの時間がずれる可能性があります.ご承知おきください.

 
講演題目
Multiconfigurational quantum dynamics: Theory and applications to functional molecular aggregates
講演者
Prof. Dr. Irene Burghardt
Institute of Physical and Theoretical Chemistry, Goethe University, Germany
概 要
Over recent years, multiconfigurational methods have proven versatile tools for the quantum dynamical description of systems with a large number of degrees of freedom. Thus, the Multi- Configuration Time-Dependent Hartree (MCTDH) method [1] and its hierarchical multi-layer (ML-MCTDH) variant [2] considerably alleviate the exponential scaling problem that pervades quantum molecular dynamics. In addition, the related Gaussian-based G-MCTDH method [3] interpolates between MCTDH and more approximate semiclassical approaches based upon moving Gaussian basis sets. The latter approaches have been tailored to system- bath problems and on-the-fly applications, and also open a route to a systematic classical-limit procedure, leading to a multiconfigurational Ehrenfest approach [4]. In this talk, an overview will be given of these methods and their potential, along with recent applications to ultrafast nonadiabatic processes in functional molecular aggregates, with a focus on organic polymer materials. Our approach combines parametrized Hamiltonians, based upon TDDFT and/or high-level electronic structure calculations, with the above multiconfigurational dynamics techniques. We will specifically address the elementary mechanism of charge separation at donor-acceptor heterojunctions [5] as well as exciton migration in polythiophene and poly-(p- phenylene vinylene) type materials [6]. A perspective is given on the role of temporal and spatial coherence, along with a consistent description of the transition to a classical-statistical regime.

[1] M. H. Beck, A. Jackle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000), G. A. Worth, H.- D. Meyer, H. Koppel, L. S. Cederbaum, and I. Burghardt, Int. Rev. Phys. Chem. 27, 569 (2008).
[2] H. Wang and M. Thoss, J. Chem. Phys. 119, 1289 (2003), O. Vendrell and H.-D. Meyer, J. Chem. Phys. 134, 044135 (2011).
[3] I. Burghardt, H.-D. Meyer, L. S. Cederbaum, J. Chem. Phys. 111, 2927 (1999), Romer, M. Ruckenbauer, I. Burghardt, J. Chem. Phys. 138, 064106 (2013), G. W. Richings, I. Polyak, K. E. Spinlove, G. A. Worth, I. Burghardt, B. L. Lasorne, Int. Rev. Phys. Chem., 34, 265 (2015).
[4] S. Romer, I. Burghardt, Mol. Phys. 111, 3618 (2013).
[5] M. Huix-Rotllant, H. Tamura and I. Burghardt, J.Phys. Chem. Lett. 6, 1702 (2015), M. Polkehn, H. Tamura, P. Eisenbrandt, S. Haacke, S. Mery, I. Burghardt, J. Phys. Chem. Lett. 7, 1327 (2016).
[6] R. Binder, M. Polkehn, T. Ma, I. Burghardt, Chem. Phys. 482, 16 (2017).
世話人
山下 晃一(内線27228)



第296回化学システム工学専攻公開セミナー
日  時:2017年3月13日(月) 13:00~14:30
場  所:東京大学工学部3号館6階6C06室

 
講演題目
Role of Noble Gas in Binding Ability of Metal Cyanides, Halides and Oxides (Metal = Cu, Ag, Au): A Computational Investigation
講演者
Prof. Dr. Ashutosh Gupta
Department of Chemistry, Udai Pratap College, M.G.K.V.P University, Varanasi, Uttar Pradesh, India
概 要
Reactivity of noble gas has been a challenge to chemists for a very long time. Though the theoretical predictions regarding their existence were made as early as 1916, however, the news regarding first experimentally obtained compound appeared only in 1962. Since then theory and experimentalist have been contributing to the design and synthesis of novel noble gas compounds. In this seminar, I wish to initially present a brief history of discovery of noble gas and their compounds, and, later discuss about the newly designed noble gas compounds. The nature of bonding shall be discussed based on the results obtained with Energy Decomposition Analysis (EDA) and Atoms-In-Molecule (AIM) approach. The focus shall be mainly on interaction of different noble gas with noble metals (Cu, Ag, Au).
世話人
山下 晃一(内線27228)



第295回化学システム工学専攻公開セミナー
日  時:2017年3月10日(金) 11:30~13:00
場  所:東京大学工学部3号館6階6B04室

 
講演題目
Exciton-Vibrational Interaction in Natural and Artificial Light-Harvesting
講演者
Prof. Dr. Oliver Kuhn
Institut fur Physik, Universitat Rostock, Rostock, Germany
概 要
Excitation energy transfer in supramolecular architectures covers a broad range of dynamical regimes, depending on the electronic properties of the constituent dye building blocks, their mutual Coulomb interaction, as well as the coupling to vibrational degrees of freedom and to some solvent or protein environment. Following the discovery of long-lived coherent oscillations in the FMO light- harvesting complex by means of two-dimensional spectroscopy considerable attention has been paid to the role of exciton-vibrational coupling, which goes beyond that of a mere heat bath for disposing excess energy. Fortunately, with the development multilayer multilayer multiconfiguration time-dependent Hartree approach, a theoretical tool is available to address such dynamics in great detail. However, a prerequisite is the spectral density describing the exciton-vibrational coupling beyond simple models [1]. This presentation will focus on the spectroscopy and quantum dynamics of artificial molecular aggregates [2] and crystals [3] as well as the photosynthetic FMO complex [4]. It includes the discussion of a new protocol for the determination of spectral densities based on the self-consistent charge, tight-binding DFT method as well as high-dimensional quantum dynamics simulations for FMO complex, comparing calculated and experimental spectral densities.

[1] M. Schroter et al. Exciton-Vibrational Coupling in the Dynamics and Spectroscopy of Frenkel Excitons in Molecular Aggregates, Phys. Rep. 567, 1 (2015).
[2] P.-A. Plotz et al. Biphasic Aggregation of a Perylene Bisimide Dye Identified by Exciton-Vibrational Spectra, PhysChemChemPhys 18, 25110 (2016)
[3] P.-A. Plotz et al. Spectral Densities for Frenkel Exciton Dynamics in Molecular Crystals: A TD-DFTB Approach, J. Chem. Phys. 146, (2017).
[4] J. Schulze et al., Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Approach to the Correlated Exciton-Vibrational Dynamics in the FMO Complex, J. Chem. Phys. 144, 185101 (2016).
世話人
山下 晃一(内線27228)



第294回化学システム工学専攻公開セミナー
日  時:2017年2月22日(水) 15:00~17:00
場  所:東京大学山上会館 会議室001(地下1階)

 
講演題目
Electrolyte Design: Highly Concentrated Electrolytes and the Efficient Plating of Alkali Metals
講演者
Prof. Wesley Henderson
North Carolina State University
概 要
Many "beyond Li-ion" battery electrochemical couples rely on the plating and stripping of Li metal as an anode active material (e.g., Li-air, Li-S, Li-metal oxides, etc.). The majority of publications on such batteries focus on the cathode reactions with little attention devoted to the Li anode. In part, this is because poor performance is the norm for Li metal plating/stripping. In recent years, sodium-based batteries have also received considerable attention. Na-ion batteries (with carbon-based anodes), however, may have a cost which approaches that of Li-ion batteries, but with a significantly reduced energy density. To match or exceed the energy density of Li-ion batteries, the use of a Na metal anode is likely required. This anode, however, has many of the same challenges that plague Li metal. This presentation will therefore explore how and why such poor alkali metal plating/stripping occurs in standard (dilute) electrolytes and why the use of highly concentrated electrolytes does enable the efficient cycling of these highly reactive metal electrodes.
世話人
山田 淳夫(内線27295)



第293回化学システム工学専攻公開セミナー
日  時:2017年2月21日(火) 15:00~17:00
場  所:東京大学工学部5号館第4輪講室(337号室)

 
講演題目
Catalytic Selectivity Engineering in Sustainable Production of Chemicals, Fuels and Energy from Biomass
講演者
Dr. Ganapati D. YADAV
Vice Chancellor and R.T. Mody Distinguished Professor J.C.Bose National Fellow (DST-Govt of India) Institute of Chemical Technology, Mumbai, India
概 要
Biomass conversion technologies consist of sugar platform (biochemical/fermentation), extraction and chemical conversion (syn gas) and it provides challenging opportunities. Biorefineries must adopt the Green Chemistry principles. The development of lignocellulose treatments will be key to unlocking a major sugar source for biological conversion into industrial products. Defunctionalization may involve oxidation and hydrogenation apart from other important chemical reactions using acids and bases. Catalysis is the most pivotal principle of Green Chemistry which inherently aims at reduction of waste, both of material and energy. The active sites on the catalyst can be tailored to give desired products from reactants while suppressing, either totally or to the maximum extent, any generation of by-products. Chemical and allied industry is characterized by several processes involving complex (series and/or parallel) reaction networks in which the selectivity of the desired product is influenced by a number of parameters. There are examples of reactions where the same type of catalyst is used in a series of reactions where the intermediate is reacted with the reactant already present in the reactor or a different reagent is added subsequently wherein there is no need for separation of the intermediate. ascade engineered multistep reactions along with complex multifunctional catalyst yields required process intensification at molecular level. In cascade reactions the single event triggers the conversion of a starting material to a product that becomes the intermediate reactant for the next reaction resulting in cascade transformations. These reactions also obliviously reduce workup and save capital costs significantly. The multifunctional catalysts required for such reactions possess multi-functionality such as acid, base and metal sites. Reactions occur on these multiple sites in a concerted or sequential manner. The role of acids, bases, metals and bacteria and enzymes as catalyst is evident. Thus, replacement of polluting acids and bases by benign solid acids as well as bases is one of the keys to achieve the objectives of green and sustainable chemistry. The oxidation of aliphatic and aromatic compounds normally leads to over-oxidation since these are consecutive and/or complex reactions. Replacement of homogeneous catalysts and exotic oxidizing agents by benign heterogeneous catalysts and oxidants such as air or hydrogen peroxide would be most desirable. Use of oxygen/air/hydrogen peroxide as oxidizing agent leads to better atom economy. Hydrogenation is a vital operation in chemical process industry and noble metal catalysts are rampantly used. CO2 conversion technologies along with water splitting will be greatly pursued. HMF is considered as a platform molecule which can be valorized using different processes and catalysis. New opportunities for the conversion of glycerol, co-product of biodiesel, into value-added chemicals have emerged in recent years as a result of glycerol’s unique structure, properties, bioavailability, and renewability. Different reaction pathways for selective catalytic conversion of bioglycerol into commodity chemicals include oxidation, hydrogenation (commonly called hydrogenolysis), dehydration, pyrolysis and gasification, steam reforming, thermal reduction into syngas, transesterification, etherification, oligomerization, polymerization, acetalization and carbonylation. The principles of selectivity engineering and cascade engineering in valorization of biomass and biobased products will be the central theme of this lecture.
世話人
堂免 一成(内線21148)



第292回化学システム工学専攻公開セミナー
日  時:2017年1月18日(水) 15:00~17:00
場  所:東京大学工学部2号館 212講義室

 
講演題目
科学コミュニケーションの最前線:ソーシャルメディア
A New Frontier for Communicating Science: Social Media
講演者
Sarah Mojarad
Chemical Engineering, California Institute of Technology, U.S.A.
概 要
カリフォルニア工科大学で、「科学者のためのソーシャルメディア」 という米国初の講義を立ち上げたSarah Mojaradさんによる、インターネットを 使った科学コミュニケーションについての最前線の講演をお願いしました。奮っ てご参加下さい。

Technological advances have, and will in the future, enable opportunities for individual scientists to communicate in new and more effective ways. Scientist must take advantage of these technologies and communicate! To encourage young scientists to communicate their work, I created a new course at Caltech called “Social Media for Scientists.” I will describe this course, where students from multiple scientific disciplines are exposed to important issues involving social media. Through a deeper understanding of social media concepts, students are able to vastly improve their ability to communicate scientific discoveries and research (see Twitter.com: #caltech107 for a review of the course as presented in the spring of 2016). Students appreciate that social media communications have speeds and connectivities like no other communication methods in history. These new channels must be used properly to positively engage scientific communities and the public in order to convey the wonderment of nature and science. At the conclusion of the course, it was found that enthusiasm for communicating science with social media was high for both undergraduate and graduate students that are pursuing scientific and engineering careers. I will end my presentation by outlining what I found to be successful approaches to teaching “Social Media for Scientists.”
世話人
大久保達也  (内線27348)



第291回化学システム工学専攻公開セミナー
日  時:2017年1月18日(水) 13:00~15:00
場  所:東京大学工学部2号館 211番講義室

 
講演題目
Conversion of Sugars Into Monomers for Bio-based Polymers Via Lewis Acid Molecular Sieves
講演者
Prof. Mark E. Davis
Chemical Engineering, California Institute of Technology, U.S.A.
概 要
Chemocatalytic routes for the conversion of sugars into monomers that can be used to create known and new polymers have significant potential to enable large-scale production of bio-based polymers. Starting from glucose, reaction pathways that lead to the synthesis of terephthalic acid (PTA) and racemic lactic acid (LA), that can be used to prepare bio-based polyethylene terephthalate (PET) and polylactic acid and/or polyacrylates (dehydration of lactic acid to acrylic acid), respectively, will be discussed. For each of the reaction pathways, molecular sieve catalysts that have isolated Lewis acid sites (via insertion of elements such as Sn, Ti, Zr, into the silica frameworks) have been synthesized and shown to accomplish reactions heretofore unexplored with these types of solid catalysts. For example, a large pore molecular sieve that contains Sn (Sn-Beta) is able to isomerize glucose to fructose in aqueous media with high activity and selectivity. With isotopically labeled glucose, it is demonstrated that the isomerization reaction catalyzed by Sn-Beta proceeds by way of an intramolecular hydride shift, confirming that framework tin centers in Sn-Beta act as Lewis acids. The same large pore molecular sieve containing Zr (Zr-Beta) can selectively catalyze Diels-Alder-dehydration reactions with ethylene and oxidized variants of 5-hydroxymethylfurfural (HMF: prepared from glucose) to give new routes to PTA. Additionally, some of the reaction pathways employ conversions that involve combining the Lewis acid molecular sieves with other catalysts in one-pot systems, e.g., glucose to HMF and fructose to lactates. These examples illustrate the potential of exploiting new chemocatalytic pathways to produce valued chemicals from biomass.
世話人
大久保達也  (内線27348)



第290回化学システム工学専攻公開セミナー
日  時:2016年12月14日(水) 10:30~11:30
場  所:東京大学工学部3号館 6C07室

 
講演題目
Nanomaterials based sensors in emerging flexible and wearable electronics applications
講演者
Dr. Sushmee Badhulika
Assistant Professor, Indian Institute of Technology (IIT) Hyderabad, India
概 要
Nanomaterials such as carbon nanotubes and graphene exhibit extraordinary mechanical, thermal, and electronic properties which enable them to be used extensively in numerous applications such as solar cells, field-effect transistors, batteries, super capacitors chemical and biosensors. However most modern day nanomaterials based devices are on rigid substrates and thus cannot be integrated with soft, flexible and curvilinear surfaces thus limiting their application in fields such as flexible displays, wearable electronics, bio-implantable devices and microfluidic devices. Future electronics aims to integrate attributes of stretchability and flexibility of materials to develop human friendly devices. This talk focuses on the development of carbon nanomaterials based devices on flexible polyimide (PI) substrate which have enormous potential in biomedical devices, artificial electronic skin, smart packaging and gaming applications. In addition several solvent- free fabrication methods of developing these flexible devices would be discussed. Being solvent- free, these approaches do not face issues of eco-unfriendly chemicals, surfactants and poor solubility that often hinder conventional methods of fabrication such as screen printing and inkjet printing thereby limiting throughput. The second part of the talk would focus on already engineered, existing and established materials as flexible substrates which have huge potential applications as artificial e-skin in flexible electronics and medical diagnostics especially in surgeries as it provides high spatial resolution without complex nanostructure architecture.

日本の大学見学・視察を目的とし、JICAの日本-インド国際協力プラグラムを利用して、 Badhulika博士が来日します。 そこでBadhulika博士のセミナーを企画しましたので、是非ともご参加ください。
世話人
酒井研究室・小森喜久夫(内線27073)



第289回化学システム工学専攻公開セミナー
日  時:2016年11月29日(火) 15:30~16:30
場  所:東京大学工学部5号館 第5輪講室(341)

 
講演題目
Biomedical Applications of Microneedle Technology
マイクロニードルを用いたバイオ/医療器機の開発及び新規DDS 応用
講演者
Prof. Yeu-Chun Kim
Biomedical Micro-Nano Delivery Laboratory Department of Chemical and Biomolecular Engineering KAIST (Korea Advanced Institute of Science and Technology)
概 要
Microneedles have been used to deliver a broad range of different molecular weight drugs, biotherapeutics and vaccines. Among various applications, intradermal delivery of vaccine derived attraction because microneedles can target the rich network of immunologic antigen-presenting cells in the dermis and epidermis layers under the skin. Influenza is a vaccine-preventable disease, but remains a major health problem world-wide. Morbidity and mortality due to influenza could be reduced by development of simple and effective vaccination methods. Immunization via the skin is attractive, because, in large part, the skin is replete with antigen-presenting cells such as Langerhans and dermal dendritic cells. Apart from immunologic advantages, microneedles also offer potential logistic opportunities. The small size of microneedles should facilitate storage, stockpiling and transportation of influenza vaccines. Vaccination should be faster and simpler because microneedles are painless and suitable for self-administration. Mass-produced microneedles would be cost-competitive with hypodermic needle and syringe. In summary, our results suggest that influenza vaccine delivery to the skin using microneedle patches may provide a new modality to increase patient coverage and improve immunogenicity of influenza and other vaccines.

Recent Publications
Y.C.Kim et al. (2012) Advanced Drug Delivery Reviews, 64 : 1547-1568.
Y.C.Kim et al. (2013) Journal of Controlled Release, 172 : 579-588.
Y.C.Kim et al. (2015) Scientific Reports, 5 : 15835 Y.C.Kim et al..(2016) Expert opinion on Drug Delivery, 13: 109-131

マイクロニードルの製作方法、それから応用としてのインスリンや経皮ワクチンパッチ、ペプチド・タンパク性医 薬品を含む難吸収性薬物の経皮パッチについて紹介します。臨床実験を進めて、近い将来、マイクロニードル を用いた革新的ドラッグデリバリーシステムの実現をしようとしています。
世話人
伊藤 大知(内線21425)



第288回化学システム工学専攻公開セミナー
日  時:2016年10月6日(木) [A]15:00-16:00 [B]16:00-17:00
場  所:東京大学工学部5号館第4輪講(337号室)

 
講演題目
[A] 有機薄膜太陽電池および有機発光材料の電荷・励起子動力学と光電子物性の理論研究
講演者
田村宏之
主幹研究員、工学系研究科化学システム工学専攻
概 要
有機薄膜太陽電池のドナー‐アクセプター界面でのフリーキャリアの 生成は太陽電池の内部量子効率を決定する重要な過程である。有機半導体は誘電 率が低いため、静電引力が電子・正孔対を界面にトラップさせる傾向があるため、 どのようにフリーキャリアが生成するのかが議論の的となっている。本研究では、 第一原理計算と量子ダイナミックス計算を用いて、光生成した励起子がフリーキャ リアへ解離するまでを解析し、効率的なキャリア生成に必要な条件を解明した[1]。 さらに同様の理論計算手法を用いて、一つの光子から二つの電子・正孔対を生成 する一重項励起子分裂(シングレット・フィッション)のメカニズムを明らかに した[2,3]。
また光電変換系と同様に、有機半導体中の電子・励起子移動の解析手法を発光材 料に適用し、電荷移動度と発光効率を同時に高めるための分子材料設計を目指し た理論研究を行った。本研究により、有機結晶中で分子のスタッキングの対称性 が破れるような分子では最安定励起子の遷移双極子が大きくなるため、密にパッ キングしても発光効率が大きくなることを明らかにした[4]。
[1] H. Tamura and I. Burghardt, J. Am. Chem. Soc. 135, 16364-16367 (2013).
[2] H. Tamura, M. Huix-Rotllant, I. Burghardt, Y. Olivier, D. Beljonne, Phys. Rev. Lett. 115, 107401-1-5 (2015).
[3] N. R. Monahan, D. Su, H. Tamura, K. W. Williams, B. Xu, Y. Zhong, B. Kumar, C. Nuckolls, A. R. Harutyunyan, G. Chen, H.-L. Dai, D. Beljonne, Y. Rao, X.-Y. Zhu, Nature Chemistry, Accepted.
[4] H. Tamura, I. Hamada, H. Shang, K. Oniwa, Md. Akhtaruzzaman, T. Jin, N. Asao, Y. Yamamoto, K. Thangavel, H. Shimotani, S. Ikeda, and K. Tanigaki, J. Phys. Chem. C 117, 8072?8078 (2013).
世話人
山下 晃一(内線 27228)

 
講演題目
[B]First-principles Computational Approach to Ionic Conduction in Transition Metal Oxide : Effect of strain, defects, dopants, and anion ordering
講演者
神坂英幸
特任助教、理学系研究科化学専攻
概 要
Oxygen ion conductors are attracting much attention as electrolytes for solid oxide fuel cells. Recently, an enormously high ionic conduction has been reported for YSZ/SrTiO3 heterostructure[1].
Several theoretical studies have investigated the origin of the increase in ionic conduction in terms of strain imposed at the interface [2]. We investigated the conduction of oxygen ions in ZrO2 systems under the epitaxial strain conducting ab initio molecular dynamics (MD) calculations [3]. The most stable structure of ZrO2 under the strain was identified by DFPT-based phonon calculations. Combining a series of simulations with various vacancy/dopant concentrations, we discussed three factors for the ionic conduction: lattice strain, oxygen vacancies, and dopants. Formation of the new oxygen sublattice was observed under the strain, and its deformation by oxygen vacancies played an important role for increasing the conductivity. In this presentation, we also introduce our recent study of N/F-doped ZrO2 under epitaxial strain.
The effect of N/F doping was analyzed not only from the magnitude of ionic conduction but also from the dynamical motion of anion sub-lattice. We observed flipping motion of zigzag structure of oxygen sublattice, and the motion was affected by oxygen vacancies or anion dopants. Prominent enhancement of the conductivity was found for the N/F-doping under certain concentration of the oxygen vacancies. In addition, we discuss the ionic conduction in LaOF by evaluating the formation energy of Frenkel defect and performing ab initio molecular dynamics (MD) calculations. We confirmed that the formation of F Frenkel pair was more energetically favored than the O Frenkel pair, and that the F Frenkel pair contributes to the fluorine ion conduction.
From MD simulation, we found that the ion conduction mechanism in LaOF was mainly governed by conduction of interstitial fluorine in tetragonal structure via interstitialcy diffusion mechanism.
This observation was confirmed by comparing the bonding character of La?F/O in several conditions using Crystal Orbital Hamilton Population (COHP) and migration barrier between F/O Frenkel pair using climbing image nudged elastic band (CI-NEB) method. The finding that the interstitialcy mechanism was only observed in tetragonal structure suggests a possible enhancement of ionic conductivity by layered structure in mixed anion compounds.
References:
[1] J. Garcia-Barriocanal et al., Science, 321 (2008) 676.
[2] T. J. Pennycook et al., Phys. Rev. Lett. 104 (2010) 115901.
[3] M. Oka et al., Phys. Chem. Chem. Phys. 17 (2015) 29057.
* The computations were performed using Research Center for Computational Science, Okazaki, Japan.
世話人
山下 晃一(内線 27228)



第287回化学システム工学専攻公開セミナー
日  時:2016年9月29日(木) 15:00~16:00
場  所:東京大学工学部3号館大会議室1(6C07号室)

 
講演題目
Flexible Thin Film Zinc-air Battery by Printing Technique
講演者
Dr. Soorathep Kheawhom
Department of Chemical Engineering, Faculty of Engineering Chulalongkorn University, Bangkok
概 要
Printing technology combining low cost flexible substrates is very promising for the fabrication of future electronic devices and batteries because of its simplicity, high throughput and environmental affability. In addition, printing techniques allow the fabrication of devices that are low cost, large in area and flexible. In recent years, various types of printed batteries have been successfully demonstrated e.g. lithium ion battery, silver-zinc battery, zinc-manganese oxide battery, and zinc-air battery. Recently, zinc-air batteries have attracted tremendous attention because of their strong potential for future energy applications. Zinc-air batteries use raw materials which are relatively low cost, have low toxicity and are environmentally friendly but exhibit high specific energy density. Moreover, zinc is relatively safe and stable. This work, therefore, highlights the development of a high energy density flexible zinc-air battery by means of an inexpensive screen-printing technique. Types of current collectors (stainless steel mesh and silver ink) and types of cathode GDLs (carbon paper and carbon black ink) were investigated. The effects of carbon black content in carbon black ink on characteristics and performances of the batteries fabricated were also studied. A very thin and highly porous cathode gas diffusion layer (GDL) fabricated by screen-printing of carbon black ink promoted oxygen permeability, resulting in a better and more efficient three-phase reaction zone. Moreover, a cathode current collector (printed using nano-silver ink) also functioned as a catalyst layer. The incorporation of this layer enabled the printed battery to be capable of high rates of discharge by promoting oxygen reduction reaction which has a decisive impact on its performance. The fabricated battery with 30 micro m GDL provided an open-circuit voltage of 1.45 V and 15 - 185 mA/cm2 ohmic loss zone and demonstrated high energy density of 682 Wh/kg. Furthermore, the battery was tested for its flexibility by bending it and discharging it at 2.0 mA/cm2. The results showed that upon bending, the battery showed no difference in characteristics of voltage or discharging time.
世話人
平尾 雅彦(内線27387)



第286回化学システム工学専攻公開セミナー
日  時:2016年10月26日(水) 14:30~16:30
場  所:東京大学工学部3号館6C07号室

 
講演題目
Lithium Metal Anodes and Rechargeable Li Metal Batteries
講演者
Dr. Ji-Guang Zhang
Fellow, Pacific Northwest National Laboratory, Richland, WA 99352, USA
概 要
Rechargeable metal batteries, such as Li metal batteries are considered the “holy grail” of energy storage systems. However, dendritic metal growth and limited Coulombic efficiency (CE) during metal deposition/stripping have prevented their practical applications in rechargeable batteries. During the last a few years, we have developed several approaches to suppress metal dendrite growth and enhance the Coulombic efficiency (CE) of metal deposition/stripping processes. Several electrolyte additives, including CsPF6, RbPF6, and trace-amount of H2O (25-50 ppm) have been found to be effective for achieving dendrite-free Li metal deposition in LiPF6-based electrolytes. Furthermore, we have developed a highly concentrated electrolytes composed of the lithium bis(fluorosulfonyl)imide (LiFSI) salt and 1,2-dimethoxyethane (DME) solvent which enables high rate cycling of Li metal anode at high CE (up to 99.1 %) without dendrite growth. It is demonstrated that a Li|Li cell can be cycled at high rates (10 mA cm-2) for more than 6,000 cycles with no increase in the cell impedance and no dendritic Li growth. A Li|Cu cell can be cycled at 4 mA cm-2 for more than 1,000 cycles with an average CE of 98.4%. By optimizing the electrolyte compositions and various operating parameters, we have demonstrated Anode-free rechargeable lithium (Li) batteries based on a Cu||LiFePO4 cell structure with an extremely high CE (> 99.8%). This result comes from the utilization of both an exceptionally stable electrolyte and optimized charge/discharge protocols which minimize the corrosion of the in-situ formed Li metal anode.
世話人
山田 淳夫(27295)



第285回化学システム工学専攻公開セミナー
日  時:2016年7月19日(火) 13:00~15:00
場  所:東京大学工学部5号館第5輪講室(341号室)

 
講演題目
Metal-support cooperativity in heterogeneous catalysis
講演者
Prof. Emiel Hensen
Schuit Institute of Catalysis, Eindhoven University of Technology, The Netherlands (E.J.M.Hensen@TUE.nl)
概 要
Supported metal nanoparticles are important catalysts in many technological settings. In the last decades, considerable progress towards quantitative structure-activity relations for such catalysts has been made by applying sophisticated characterization methods on model systems and the use of quantum chemistry to determine the reaction mechanism of important heterogeneous reactions. These insights have led to a conceptual framework to predict the dependence of catalytic activity on the size of metal nanoparticles in real-life catalysts. An appealing example to be highlighted is the Fischer-Tropsch reaction.
On the other hand, for many important catalysts the metal-support interface plays an important role in heterogeneous catalysis, often beyond the conventionally considered geometrical effect on nanoparticles (size and morphology). This conceptually relates to metal-ligand cooperativity in homogeneous catalysis. When understood properly, control of the metal-support interface will add a new dimension to the design of optimum catalysts for heterogeneous catalysis with possibilities to reduce the amount of (precious) metal in subnanocatalysis (catalysis with clusters and atoms). Computational catalysis and operando characterization are essential tools to formulate design rules for this novel class of catalytic materials.
Some recent examples of metal-support cooperativity in heterogeneous catalysis will be discussed including “simple” reactions such as CO oxidation and NO reduction on ceria-supported metal/metal oxide clusters as well as more complex chemistry involved in ethanol oxidation on spinel oxide-supported Au nanoparticles, and applications in photocatalysis such as water reduction on a Pt/TiO2/n-InP/p-InP photocathode and photocatalytic decarboxylation on titania-supported Pt nanoparticles.
世話人
堂免 一成(内線21148)



第284回化学システム工学専攻公開セミナー
日  時:2016年7月5日(火) 11:00~12:00
場  所:東京大学工学部3号館大会議室3(6B04号室)

 
講演題目
Pharmaceutical manufacturing at Roche: How real life of pharmaceutical manufacturing is looking in production center Kaiseraugst, Switzerland
講演者
Dr. Rainer Schmidt
Site Head Kaiseraugst, Pharmaceutical Technical Operations Biologics
F. Hoffmann-La Roche (Switzerland)

Dr. Markus Mattern
Head of Sterile Manufacturing Kaiseraugst, Pharmaceutical Technical Operations Biologics
F. Hoffmann-La Roche (Switzerland)
概 要
Roche is the largest producer of biopharmaceutical products worldwide. Among different production sites, Kaiseraugst, located 15 km east of Basel, is the main manufacturing center of sterile drug products, e.g., monoclonal antibodies as anti-cancer drugs. The aim of the presentation is to give an overview of the site (i.e., where we are, who we are and what we do) as well as its strategy, goals and challenges, and future outlook (i.e., what we are pursuing, what we stand for and what we achieve). The presentation will also cover what a global pharmaceutical manufacturer expects in the educational and research activities in the universities. Participation of students who have aspiration in pursuing career in the pharmaceutical industry is most welcome.
世話人
杉山 弘和(内線27227)



第283回化学システム工学専攻公開セミナー
日  時:2016年7月28日(木) 15:00~17:00
場  所:東京大学工学部3号館(6C07号室)

 
講演題目
Focused Drug Discovery by Design
講演者
Prof. Gisbert Schneider
ETH Zurich, Department of Chemistry and Applied Biosciences
(東京大学工学系研究科フェロー)
概 要
Future success in pharmaceutical research will fundamentally rely on the combination of advanced synthetic and analytical technologies that are embedded in a theoretical framework that provides a rationale for the interplay between chemical structure and biological effect. A driving role in this setting falls on leading edge concepts in computer-assisted molecular design and engineering, by providing access to a virtually infinite source of novel tool compounds and lead structures, and guiding experimental screening campaigns. We will discuss representations of molecular structure, predictive models of structure-activity relationships using “deep” and “shallow” machine learning, hit and drug de-orphaning, automated molecular de novo design, and showcase prospective applications. Emphasis will be put on the reaction-based construction of potent and selective new chemical entities and activity-focused library design. As we are currently witnessing strong renewed interest in bioactive natural products we will present natural-product inspired molecular design methods. We will also discuss new computational methods that enable rapid access to virtually billions of chemically feasible druglike compounds with minimal experimental effort.

Selected references:
1.Schneider, P., Schneider, G. (2016) De novo design at the edge of chaos. J. Med. Chem. 59, 4077-4086
2.Rodrigues, T., Reker, D., Schneider, P., Schneider, G. (2016) Counting on natural products for drug design. Nature Chem. 8, 531-542
3.Schneider, P., Rothlisberger, M., Reker, D. and Schneider, G. (2016) Spotting and designing promiscuous ligands for drug discovery. Chem.
Commun. 52, 1135-1138. 4.Gawehn, E., Hiss, J. A., Schneider, G. (2016) Deep learning in drug discovery. Mol. Inf., 35, 3-14
5.Reker, D., Schneider, G. (2015) Active learning strategies in computer-assisted drug discovery. Drug Discovery Today 20, 458-465.
世話人
船津 公人(内線27751)



第282回化学システム工学専攻公開セミナー
日  時:2016年7月21日(木) 10:30~11:30
場  所:東京大学工学部3号館大会議室3(6B04号室)

 
講演題目
Design of integrated biorefineries
講演者
Prof. Antonis Kokossis
School of Chemical Engineering, National Technical University of Athens, Greece
概 要
The design of biorefineries from pilots and installed facilities bears tremendous social and economic benefits. By 2020, Bloomberg predicts that, only in Europe, there would be around 1,000 of such new units bringing ?32.3 trillion revenues and 1 million new jobs. Process systems engineering has a pivotal and critical role in the development of biorefineries. The general view is increasingly supported by results and analysis that prove the significance of systems engineering in future developments. The design and synthesis of biorefineries constitutes a complex problem challenged to cope with the large and unknown product portfolios as they arise from different chemical itineraries and processing paths (value chain analysis) as well as process engineering options to select units and integrate them into a plant (process synthesis, process integration). In all cases, the designs are required to match maximum efficiencies in the use of materials/energy and to assess uncertainties in processing and economic parameters that may affect the selected designs and the level of integration. The presentation explains a systems framework tested on real-life applications. The work combines methods in process synthesis and integration, optimization and process modelling. At a conceptual level, process synthesis determines process and products to use, enabling a systematic screening with a simultaneous approach and the systematic use of optimization. Process integration, integrates for maximum efficiency in raw materials and energy, as well as for the maximum performance against environmental targets. Process flowsheeting validates with process simulation and enables improvements with parametric optimization. The coordinated use of the systems methods constitutes a significant advancement in the state of the art, currently relying on case-by-case analysis (flowsheeting) or the experimentation with commercial simulators.

The systematic methodology is already applied to several real-life biorefineries that include lignocellulosic and oleochemical biorefineries, halophytic algo-biorefineries and, more recently, waste biroefineries. The lignocellulosic applications involve chemistry paths with 70-odd chemicals that include basic intermediates (sugars, lignin, ethylene, oils), bulk chemicals (ethanol, butanol, propanol, isopropanol), bio-based polymers (PVC, resins, polyamides, PEIF, polyacrylates, PUs), and a wide range of chemicals (xylitol, xylonic acid, itaconic acid, sorbitol, isosorbide, hydrogel etc). Preliminary results are often impressive. Other than systematically screening and scoping integrated paths for the plant, the analysis reduces energy by 70% and the water use by 50-60%. Research is strongly coordinated with LCA. Results demonstrate that, unless fully integrated, biorefineries remain unsustainable. Instead, fully integrated biorefineries stand as viable and operational options, offering a strong promise to the development of sustainable industries in the future.

The development of the system framework relied on a new generation of methods that combine synthesis and process integration at different levels, further building high-throughput capacities using ontology engineering. Semantics and ontology engineering are intended to compound the screening of engineering options with a parallel screening for materials, strains, resources, and chemistries (biology, biochemistry node). They are also intended to capitalize and link the systems methodology with other systems methods around the world. Design work is being recently extended to address retrofit applications with a purpose to upgrade first generation plants into second (or higher generation) biorefineries. The methodology is also tested in the context of Industrial Symbiosis where the biorefineries are deployed to explore links (mass and energy exchanges) between industries and resources available at urban sites. Results and applications in that context will be presented from recent work to evaluate the bioenergy potential at four different EU ports. Other work in progress includes data modelling to develop Class 4 and Class 5 estimates for CAPEX and OPEX, data modeling to calculate LCA metrics at early stages, and the extension of FineChem to biorenewables.
世話人
杉山 弘和 (内線27227)



第281回化学システム工学専攻公開セミナー
日  時:2016年7月28日(木) 10:00~11:30
場  所:東京大学工学部3号館大会議室3(6B04号室)

 
講演題目
Predictive modeling, control and optimization of continuous pharmaceutical processes: applications to pilot/industrial scale
講演者
Prof. Rohit Ramachandran
Assistant Professor, Department of Chemical & Biochemical Engineering, Rutgers University, USA
概 要
This seminar will present advanced concepts and case-studies related to CFD and DEM modeling, equation based population balance modeling, model reduction, integration of modeling and control, overall plant wide control and system optimization. An industrial/pilot-plant continuous manufacturing pharmaceutical process will be used as an example/application to demonstrate how the above-mentioned concepts will lead to enhanced operation and product quality.
世話人
杉山 弘和 (内線27227)



第280回化学システム工学専攻公開セミナー
日  時:2016年7月13日(水) 16:00~17:30
場  所:東京大学工学部3号館8階8B04号室

 
講演題目
The power of protein chemical synthesis for designing potent in vivo MET receptor tyrosine kinase agonists.
講演者
Dr. Jerome Vicogne, PhD.
UMR CNRS 8161 CNRS, Universite de Lille, Institut Pasteur de Lille,
1 rue du Pr. Calmette, 59021 Lille Cedex, France.
概 要
Dr. Vicogneは,フランスのリール第二大学で2003年に博士号を取得, 現在はCNRS(フランス国立科学技術センター)の研究員としてパスツール研究所 (リール)に勤務しています。このたび,CNRSのグラントを得て,生産技研のマ イクロメカトロニクス研究センターの招きで来日,生産技研で短期の実験を実施 中です。今回は,彼らが作成した肝細胞増殖因子の人工アゴニストに関する最新 の結果を講演します。肝細胞増殖因子を始めとする様々な増殖因子は,再生医療 のための幹細胞から機能細胞の分化には必要不可欠ですが,組換え細胞の大量培 養にて製作されており,非常に高価となります。Dr. Vicogneのように人工合成 可能な分子で同様のシグナルを細胞に与えることができれば,分化誘導コストの 大幅な低減が期待されます。なお今回は,同様の効果を持つ別の人工合成分子を報告 している化学生命工学専攻の山東先生のご協力を得て,化シス・化生合同セミナー として企画しています。多数のご参加をお待ちしています。
世話人
酒井 康行 (内線27073)



第279回化学システム工学専攻公開セミナー
日  時:2016年7月29日(金) 10:30~12:00
場  所:東京大学工学部3号館8階8B04号室

 
講演題目
Watching Active Ones in Catalysis and Material Science: Boosting Sensitivity and Adding Selectivity by Modulation Excitation Spectroscopy and Multivariate Analysis
講演者
浦川 篤
カタルーニャ化学研究所、Institute of Chemical Research of Catalonia、(ICIQ)、 Spain
概 要
Selective detection of catalytic active sites and species during chemical transformation remains a great challenge despite the recent development of highly sensitive detectors and a variety of in situ/operando methodologies. This difficulty is particularly pronounced for the detection under catalytically working conditions where gas/liquid species as well as spectator species/materials (such as catalyst support) contribute to detected signals as major ones. In other words, any detection methods themselves are not selective to what we wish to observe. Modulation excitation spectroscopy (MES) is a facile, practical, and effective method to improve the detection sensitivity and selectivity. MES utilizes external perturbation, such as a change in concentration, temperature, and light flux, to selectively influence the concentration of species and transformation of our interest. With a mathematical transformation of the detected signal, we can remove noise, boost the signal we wish to monitor, and access transformation pathways and mechanisms.

In this talk, the working principle, practical implementation, and examples of MES will be presented. Examples cover studies of reactions at gas-solid and solid-liquid interfaces as well as bulk materials using spectroscopic and diffraction techniques. Furthermore, our recent attempts to employ multivariate analysis with the aim to detect subtle spectral changes of key species and extract chemically meaningful “pure” component spectra during catalytic reactions will be shown and discussed.
世話人
S. Ted Oyama (内線 20712)



第278回化学システム工学専攻公開セミナー
日  時:2016年7月21日(木) 14:00~16:00
場  所:東京大学工学部3号館6C07号室

 
講演題目
レドックスキャパシタの概念と解析ならびに材料・デバイス開発
講演者
杉本 渉
信州大学教授
概 要
気化学キャパシタ(スーパーキャパシタ)は高エネルギー・高出力エネルギー 蓄積デバイスとして,電池を補完するパワーソースとして脚光を浴びている。と りわけ,電気伝導性を有するある種の酸化物電極の表面ではレドックス反応と電 気二重層形成の両方を利用できるため,大容量が得られることから盛んに研究が 進められている。レドックスキャパシタと呼ばれるこれらの電極系は二次電池と 電気二重層キャパシタの中間的な電極反応を利用する。その反応機構は最近まで あまりわかっておらず,誤った解析・解釈もしばしば見受けられた。本講演では, レドックスキャパシタの作動概念ならびにその反応機構の解析手法を紹介し,問 題点と課題をまず整理する。続いて,レドックスキャパシタ特性を導き出すナノ 材料開発の動向やそれらを利用した高エネルギーハイブリッドキャパシタの最前 線を紹介する。
世話人
山田 淳夫 (内線27295)



第277回化学システム工学専攻公開セミナー
日  時:2016年7月28日(木) 10:30~12:00
場  所:東京大学工学部11号館1階講堂

 
講演題目
不均一系触媒反応による二酸化炭素の活性化と化学エネルギーキャリアの合成
~研究紹介、そして外国人とコミュニケーション・一緒に仕事をするということ~
講演者
浦川 篤
カタルーニャ化学研究所、Institute of Chemical Research of Catalonia、(ICIQ)、 Spain
概 要
化石燃料の枯渇と燃焼による大気中二酸化炭素の蓄積は、現代の化 石燃料に依存したエネルギー・物質生産や高度な生活習慣に起因する。この問題 の解決策として、触媒反応を利用した「炭素リサイクル」、つまり二酸化炭素か ら需要の高い基礎化学品や化学エネルギーキャリアを創り出す技術が世界中で注 目され、盛んに研究されている。
我々は、高圧条件を利用することで反応速度的・熱力学的に非常に有効な触媒反 応環境を作り出し、連続流通式の二酸化炭素水素化触媒反応の研究を行っている。 そして、未来の化学エネルギーキャリアとして最も注目を集めるメタノールやジ メチルエーテルの高効率製造(約95%の収率)に成功した。さらに、熱力学的に かなり不利な反応である、二酸化炭素とメタノールからのジメチルカーボネート の連続流通式直接合成が、ニトリル脱水剤を用いることで90%程度の収率で可能 となること示した。また、化学工場や発電所で発生する低濃度二酸化炭素の直接 変換は、気体中に酸素や水をはじめ多くの不純ガスが混在するため、多くの触媒 が機能しない。その為、高価な二酸化炭素精製処理が一般的に必要となる。この 問題を解決すべく、我々は非定常操作を利用することで、二酸化炭素の回収と還 元反応を同一触媒上で行い、合成ガスを得る触媒技術を報告している。
本講演では、上記の高圧反応場や非定常操作を利用した二酸化炭素変換を目的と した不均一触媒反応やプロセス、さらに触媒活性点の理解や活性化学種の同定の ためのオペランド分光法や反応条件下の触媒状態の視覚化について紹介する。さ らに、長期海外に暮らす日本人として感じた「科学者として海外へ出る」、「外 国人とコミュニケーション、そして一緒に仕事をする」ことに関して、現在の日 本人、特に若者の置かれている状況を踏まえ、エピソードとともに個人的見解を 話す。
世話人
S. Ted Oyama (内線 20712)



第276回化学システム工学専攻公開セミナー
日  時:2016年6月9日(木) 14:00~16:00
場  所:東京大学工学部5号館第4輪講室(337号室)

 
講演題目
材料シミュレーションによる蓄電池材料の機能解析と探索
講演者
中山 将伸
名古屋工業大学教授、京都大学ESICB、物質・材料研究機構
概 要
量子力学に基づく第一原理計算等の材料シミュレーション技術は機能性材料の構造や物性を原子・電子 スケールの観点で「解析」する有力なツールであり、近年ではハードウェアー、ソフトウェアーの充実に 伴って多くの実験研究者にも活用されるようになってきた。更に「解析」のみならず、新たな材料を「探索・発見」 するための試みも始まっている。本講演では、特にシミュレーションによる蓄電池やイオン導電性セラミックス材料 に注目し、材料シミュレーションの「解析」と「探索」の役割および将来展望について述べる。
世話人
山田 淳夫 (内線27295)



2015年度のセミナー

第275回化学システム工学専攻公開セミナー
日  時:2016年3月4日(金) 13:30~15:00
場  所:東京大学工学部3号館大会議室3(6B04)

 
講演題目
Combined Theoretical-Experimental Studies on Catalytic Activity of Metal Clusters and Metal Complexes Supported in Zeolites
講 演 者
Prof. Ramesh Ch. Deka
Department of Chemical Sciences, Tezpzur University, Napaam, Tezpur - 784 028,ASSAM
概  要
We have investigated the structural and electronic properties of small gas phase clusters of gold (Aun, n=1-13)[1] and palladium (Pdn, n=1-13)[2] using density functional theory (DFT). Based on calculated binding energy, stability function, fragmentation energy, bond dissociation energy, ionization potential, electron affinity, HOMO-LUMO gap, global hardness and dipole moment, we have predicted the stability of small gold and palladium clusters. We also studied the adsorption of CO on some of the stable clusters. Further, from the study of CO interaction with bare and oxidized Pd clusters, the intermediates of CO oxidation reaction catalyzed by small palladium clusters have been identified [3]. Recently, we studied energetic for reversed hydrogen spill from zeolite support to Au6, Pt6, Pd6 and Pd4 clusters. DFT calculations have also been extended for a systematic study on the structure and energetics of various reaction intermediates involved in the oxidation NO to NO2 by Au2_clusters using DFT. We also encapsulated various inorganic complexes such as tris(1, 10-phenanthroline) complexes of iron (II), copper(II) and zinc (II), bis(picolinate) complexes of cobalt, nickel and copper etc within the supercage of zeolite-NaY by the reaction of ion exchanged metal ion with the flexible ligand molecule that diffuses into the cavities. The hybrid materials obtained have been characterized by elemental analysis, SEM, powder XRD, FTIR, UV-Vis, cyclic voltammetry and EPR techniques [4].

[1] Ajanta Deka, Ramesh C. Deka, J. Mol. Struct.: THEOCHEM, 870 (2008) 83.
[2] Bulumoni Kalita, Ramesh C. Deka, J. Chem. Phys. 127 (2007) 244306.
[3] Bulumoni Kalita, Ramesh C. Deka, J. Am. Chem. Soc. 131 (2009) 13252.
[4] Kusum K. Bania and Ramesh C. Deka J. Phys. Chem. C 116 (2012) 14295
世 話 人
山下 晃一 (内線27228)



第274回化学システム工学専攻公開セミナー
日  時:2015年11月16日(月) 15:00~17:00
場  所:東京大学工学部3号館大会議室(6B04)

 
講演題目
Next Generation Lithium Ion batteries for Automotive applications
講 演 者
Doctor Khalil Amine
Distinguished Fellow, Argonne National Laboratory
概  要
In other to enable 40 miles PHEVs and long electric drive range EVs, there is a need of developing advanced battery systems that offer at least 250 to 300 wh/kg energy density . The most significant technical barrier to developing commercially viable Plug-in Hybrid Electric Vehicles (PHEV) is the energy storage system. The challenge is to develop batteries that are able to perform the requirements imposed by a PHEV system and yet meet market expectations in terms of cost and life.
In this case, the PHEV battery will experience both deep discharge, like an electric vehicle, and shallow cycling necessary to maintain the battery for power assist in charge sustaining HEV mode. Conventional lithium-ion batteries based on metal oxides and graphite have made significant progress in recent years for HEV applications, however, durability with the PHEV duty cycle and the ultimate cost and safety of the technology remain key challenges. To achieve a very high all electric drive range, a new battery system with advanced high capacity cathode materials and stabilized high capacity anode is needed. In this talk, we will disclose several strategies to increase significantly the energy density of lithium battery trough the development of high energy and continuous gradient cathode material coupled with high voltage electrolyte. We also describe some new approach of improving the cycle life of Si/carbon composite anode by impregnating nanosilicon particles within graphene sheets or making a new composite system .
世 話 人
山田 淳夫 (内線27295)



第273回化学システム工学専攻公開セミナー
日  時:2015年11月10日(火) 10:00~12:00
場  所:東京大学工学部3号館大会議室(6C06-6C07号室)

 
講演題目
Solid state electrochemisrtry: a tool for synthesis and characterization of solids
講 演 者
Dr. Claud Delmas
Research Director, ICMCB-CNRS, IPB, Universite de Bordeaux
概  要
Researches on battery materials has considerably increased during the last 30 years due to the huge development of lithium-ion batteries for portable devices (laptops, cellular phones, …) and more recently with the need to store energy in order optimize its consumption. The next goal is the development of batteries for electric vehicles and their use into the grid. Nevertheless, the aqueous batteries (Ni-Cd, Ni-MH and Lead Acide) are always used in numerous applications thanks to their low price. In most of the batteries, the intercalation (deintercalation) of monovalent cations (H+, Li+, Na+) and electrons is the basic electrochemical reaction. The cell voltage is equal to the difference in Fermi level between the two electrodes. If one electrode exhibits a constant voltage it can acts as reference and therefore, the cell voltage reflects all structure modifications which occurs on the material upon intercalation. Fig. 1 gives the change in the cell voltage when the process occurs through a solid solution. The change is cell voltage depends on: (i) the electronic band filling, (ii) the change in the band structure due to change in composition (iii) the modification of the Magdelung energy. In numerous cases, the reaction mechanism is more complicated and involves biphasic domains and/or formation of materials with a specific composition. The voltage vs composition curve is much more complicated and gives directly the phase diagram on the studied system.
For the solid state chemist the studies of the electrochemical reaction using a battery open new possibility to determine phase diagram at RT, but also to synthesize new metastable phases from a precursor made by classical solid state chemistry.
In this presentation we report here about the NaxVO2, systems with a special focus on the phase diagram. Depending on the composition and the experimental conditions O3 or P2 structures are obtained for the layered starting phases. The structures of all starting materials were determined by Rietveld refinement of their X-Ray diffraction patterns.As the transformation between O3 and P2 structural types would require M-O bond breaking, the O3 and P2 systems present different behaviors although they have the same chemical formulae.
Three different phases were obtained for the Na1/2VO2 composition depending of the packing of the starting material. These phases exhibit very similar sodium ordering in the interslab space but very different vanadium ordering in the VO2 slab. Depending on the oxygen packing the vanadium ions can be isolated or can form pairs or trimers within the VO2 slab.This study will extended to other systems. A general overview of the properties of these materials will be presented with a special focus on the structures and the properties.
References:
[1] Marie Guignard, Christophe Didier, Jacques Darriet, Pierre Bordet, Erik Elkaim and Claude Delmas, Nature Mat ; 12,74 (2013)
世 話 人
山田 淳夫 (内線27295)



第272回化学システム工学専攻公開セミナー
日  時:2015年10月29日(木) 9:30~11:00
場  所:東京大学工学部3号館大会議室(6C06-6C07号室)

 
講演題目
The Rechargeable Aprotic Li-O2 Battery
講 演 者
Prof. Peter G. Bruce
Professor, Department of Materials, University of Oxford
概  要
Li-ion and related battery technologies will be important for years to come. However, society needs energy storage that exceeds the capacity of Li-ion batteries. We must explore alternatives to Li-ion if we are to have any hope of meeting the long-term needs for energy storage. One such alternative is the Li-air (O2) battery; its theoretical specific energy exceeds that of Li-ion, but many hurdles face its realization. One spin-off of the recent interest in rechargeable Li-O2 batteries, based on aprotic electrolytes is that it has highlighted the importance of understanding the fundamental electrochemistry at the positive electrode within the battery.
The challenges of obtaining efficient, reversible charge and discharge are well-documented in the field. Here, we describe how our recent studies into the electrochemical mechanism of O2 reduction to form Li2O2 at the positive electrode might allow us to design new strategies to overcome these limitations; For example, exploiting the effect of solvent donor number. We will describe our resent results using redox mediators to facilitate the electrochemistry along with the implications of the results for the future of rechargeable Li-O2 batteries.
世 話 人
山田 淳夫(内線27295)



第271回化学システム工学専攻公開セミナー
日  時:2015年10月30日(金) 16:00~17:30
場  所:東京大学工学部3号館大会議室1(6C07号室)

 
講演題目
Effect of combustion on blast wave from a high pressure tank rupture in a fire
講 演 者
Prof. Vladimir Molkov
Professor, Director of HySAFER Centre, Ulster University
概  要
The lecture will be devoted to the closure of one of knowledge gaps in hydrogen safety, i.e. a predictive model for calculation of separation distances defined by a blast wave generated by a high-pressure gas storage tank rupture in a fire. Predictions by the existing technique and the model developed in Ulster, which accounts for the real gas effects and combustion of the flammable gas released into the air (chemical energy), are compared against experimental data on high-pressure hydrogen tank rupture in the bonfire test. The main reason for a poor predictive capability of the existing models is the absence of combustion contribution to the blast wave strength. The developed methodology is able to reproduce experimental data on a blast wave decay after rupture of a stand-alone hydrogen tank, as well as a tank located under a vehicle. In the model, the chemical energy is dynamically added to the mechanical energy and is accounted for in the energy-scaled non-dimensional distance. The fraction of the total chemical energy of combustion released to feed the blast wave is 5% and 9%, however it is 1.4 and 30 times larger than the mechanical energy in the stand-alone tank test and the under-vehicle tank test respectively. The model is applied as a safety engineering tool to four typical hydrogen storage applications, including on-board vehicle storage tanks and a stand-alone refuelling station storage tank. Harm criteria to people and damage criteria for buildings from a blast wave are selected from literature to demonstrate the calculation of separation distances. Safety strategies should exclude the effects of fire on a stationary storage vessel, and require thermal protection of on-board storage to prevent dangerous consequences of high-pressure tank rupture in a fire.
世 話 人
土橋 律(内線27304)



第270回化学システム工学専攻公開セミナー
日  時:2015年10月16日(金) 14:30~15:30
場  所:東京大学工学部5号館1階53講義室

 
講演題目
New IUPAC Recommendation for Physical Adsorption Characterization
講 演 者
Dr. Matthias Thommes
Quantachrome Instruments, Director of Applied Science
概  要
1985年に発行され、吸着等温線の分類のリファレンスとして 広く利用されている物理吸着法のIUPAC 推奨方法が見直され、 新しい推奨方法が今年発表されました。再検討プロジェクトの 議長であるDr. Matthias Thommesが、IUPACが推奨する最新の 物理吸着法について直接ご紹介します。
世 話 人
大久保 達也(内線27348)
脇原 徹(内線27368)



第269回化学システム工学専攻公開セミナー
日  時:2015年10月26日(月) 14:00~15:30
場  所:東京大学工学部3号館大会議室2(6C06号室)

 
講演題目
Advances in Electrolytes for Lithium Ion Batteries: A Mechanistic Understanding
講 演 者
Prof. Brett Lucht
Professor, Department of Chemistry, The University of Rhode Island
概  要
The investigation of surface reactions of electrolytes with the electrodes of Lithium Ion Batteries (LIB) for Electric Vehicle (EV) applications will be presented. The beginning portion of the presentation will focus on three novel techniques which have been enabled by the use of Binder Free graphite anodes. The first is a novel method which allows straightforward analysis of the anode Solid Electrolyte Interphase (SEI) by Transmission Electron Microscopy with Energy Dispersive X-ray Spectroscopy. The second, utilizes Multi-Nuclear Magnetic Resonance spectroscopy of the D2O extracts of the cycled anodes. Finally, IR spectroscopy is utilized to assist with the characterization of the electrolyte solution structure. This unique combination of techniques has allowed us to develop significant new insight into the anode SEI formation mechanisms and structure.
The latter portion of the presentation will cover a method for improving the energy density of lithium ion batteries by increasing the working potential of the positive electrode by employing lithium nickel manganese spinel LiNi0.5Mn1.5O4 as the active material. The failure mechanism of graphite /LiNi0.5Mn1.5O4 cells cycled at 25 oC and 55 oC (1.2 M LiPF6 in 3:7 EC/EMC) have been analyzed by electrochemical methods and ex-situ surface analysis of the electrodes. We are using this mechanistic information about capacity fade in graphite/LiNi0.5Mn1.5O4 cells to develop novel additives to improve the performance of LiNi0.5Mn1.5O4 cycled to high voltage (4.9 V vs Li). The details of our experimental results and our mechanistic interpretation will be presented.
世 話 人
山田 裕貴 (内線20881)
山田 淳夫



第268回化学システム工学専攻公開セミナー
日  時:2015年10月9日(金) 13:30~15:30
場  所:東京大学工学部3号館大会議室1(6C07号室)

 
講演題目
EVONIK社のグローバル技術戦略とそれに求められる人材像:インターンシップへの期待
講 演 者
Dr. Peter Nagler
Head of International Innovation, Evonik Industries AG
概  要
EVONIK社は売り上げ約2兆円の機能性化学品を中心に展開するGlobal企業です。
今回はSenior Vice PresidentのPeter Naglerさんから
1)EVONIK社のGlobal技術戦略 特に機能化学品から医療用材料などへの展開
2)Chemical Engineerの役割と期待
3)Globalに見たときの日本の技術陣、大学、学生の存在感とEVONIK社における期待
4)インターンシップの紹介とEVONIK社での役割
についてお話いただきたいと考えております。
是非お誘いあわせの上 お越しくださいますようお願い申し上げます。
世 話 人
吉江 建一(内線27352)



第267回化学システム工学専攻公開セミナー
日  時:2015年7月24日(金) 10:30~11:30
場  所:東京大学工学部3号館大会議室3(6B04号室)

 
講演題目
Integration of PAT, process modeling, and control in the continuous manufacture of pharmaceutical tablets
講 演 者
Prof. Rohit Ramachandran
Assistant Professor, Department of Chemical & Biochemical Engineering, Rutgers University, USA
概  要
The pharmaceutical industry is strictly regulated, where precise control of the end product quality is necessary to ensure the efficiency of the drug products. Via both simulations and experimental studies of a continuous tablet manufacturing process via direct compaction, roller compaction and wet granulation, this work will illustrate how the integration of process analytical technologies (PAT) , process modeling, and closed-loop automated control can lead to more efficient manufacturing and better product quality as theorized in the Control white paper presented at the International Symposium on Continuous Manufacturing of Pharmaceuticals, Cambridge, USA, 2014.
世 話 人
杉山 弘和(内線27227)



第266回化学システム工学専攻公開セミナー
日  時:2015年6月30日(火) 16:00~17:30
場  所:東京大学工学部3号館大会議室3(6B04号室)

 
講演題目
Emerging materials for solar energy: herzenbergite, kesterite, perovskite and beyond
講 演 者
Prof. Aron Walsh
Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, UK
概  要
There are a large variety of materials being developed for application in solar cells. The majority are based upon naturally occurring minerals (so-called solar mineralogy). The general procedure has been to take a multi-component system and tune the chemical composition to optimise optical absorption for the terrestrial solar spectrum. Other factors also determine whether a material can be practically employed in a photovoltaic or photoelectrochemical system, for example, the absolute band energies (work functions), defect physics, and chemical stability. I will discuss our recent progress into computing these performance descriptors from materials simulations [1-5], including advances in structure-property relationships in the kesterite (e.g. Cu2ZnSnS4) and perovskite (e.g. CsSnI3 and CH3NH3PbI3) families, in addition to the herzenbergite (SnS) system. New directions in the field, including the development of novel photoferroic materials, will also be discussed.

[1] “Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4” Advanced Energy Materials 2, 400 (2013)
[2] “Band alignment in SnS thin-film solar cells: Origin of the low conversion efficiency” Applied Physics Letters 102, 132111 (2013)
[3] “Atomistic origins of high-performance in hybrid halide perovskite solar cells” Nano Letters 14, 2584 (2014)
[4] “The dynamics of methylammonium ions in hybrid organic?inorganic perovskite solar cells” Nature Communications 6, 7124 (2015)
[5] “Ferroelectric materials for solar energy conversion: photoferroics revisited” Energy & Environmental Science 8, 838 (2015)
世 話 人
山下 晃一(内線 27228)



第265回化学システム工学専攻公開セミナー
日  時:2015年7月3日(金) 16:00~17:30
場  所:東京大学工学部2号館 3F 233号講義室

 
講演題目
Development of Hierarchical Zeolite Catalysts for the Synthesis of Renewable Chemicals(再生可能化学品合成のための階層型ゼオライト触媒の開発)
講 演 者
Prof. Wei Fan(範偉)
Assistant Professor, Chemical Engineering Department, University of Massachusetts Amherst, USA
概  要
In the last century, energy, environmental and resource problems were recognized separately. However, global environmental problem was the one where former two were combined. In addition, now the resource and other issues have been combined, and it is now considered that it is the time for us to tackle on “sustainability". In this situation, new approaches are required in science and engineering. Increasing demand for energy and commodity chemicals has led to accelerated research efforts in the conversion of renewable resource into chemicals and fuels for a sustainable economy. The processing of lignocellulosic biomass, an inexpensive, abundant and sustainable source of carbon, offers the promise of sustainable chemicals and carbon-neutral liquid transportation fuels. The International Energy Agency (IEA) laid out a 'roadmap' to ramp up the use of biofuels converted from biomass feedstocks from around 2% of global transport fuel at 2011 to 27% by the year 2050. Zeolite catalysts have shown superior catalytic activity and selectivity for converting lignocellulosic biomass into fuels and chemicals including aromatics and olefins because of the intrinsic ordered micropore structures and unique catalytic activity of zeolite catalysts. However, the micropore structures and high intrinsic activities frequently lead these materials to be subject to diffusion limitations that restrict reactant accessibility to the active sites on the interior surfaces of zeolites, inhibit the full utilization of zeolite catalysts, and cause fast catalyst deactivation. Synthesis of hierarchical zeolites with mesoporosity is a proven strategy for reducing the diffusion limitation in zeolite catalysts. Current synthesis methods, however, request either utilization of hard templates (e.g. carbon and polymer) or synthesis of complicated surfactants.
In this presentation, a simple and efficient one-step synthesis method for mesoporous zeolites will be introduced. No any secondary organic template is used in the synthesis method. Our concept to generate mesoporosity in zeolites is to precisely control the formation and self-assembly of the zeolite precursors formed in the initial stage of zeolite crystallization. The approach requires comprehensive understanding of the crystallization mechanism of zeolites and ability to control the nucleation and crystal growth. I will first focus on the introduction of synthesis of mesoporous ZSM-5, and highlight the possibility of using the method to a wide range of zeolite catalysts. The mass transport properties and catalytic properties for biomass conversion will be discussed along with the critical future aspect regarding the development of mesoporous zeolites. It was concluded that transport control in the hierarchical zeolites includes the contribution from the configurational diffusion in micropores, diffusion on the external surface and surface pore narrowing or surface pore blockage at the external surface of the crystals. Rational development of hierarchical zeolites requires a comprehensive understanding of their transport phenomena.
世 話 人
大久保 達也(内線27348)



第264回化学システム工学専攻公開セミナー
日  時:2015年5月20日(水) 15:00~16:30
場  所:工学部5号館341号室

 
講演題目
塗布技術・過去、現在、将来
講 演 者
淵上 修三 Dr. Shuzo FUCHIGAMI
Fellow, Dept. of Chemical Engineering & Materials Science, University of Minnesota
概  要
塗布技術、特に製品に高い付加価値を与える重要なプロセスとしての精密 塗布技術に焦点をあてて、応用先の広がり、その産業界全体に与えるインパクトの大きさ、ここの技術の紹介、歴史的な変遷、現在の開発状況、将来の技術開発ニーズなどを議論する。又ここ10年ほどの間に塗布産業界で起こった大きな変革から学び、ダイナミックに変化するビジネスの世界で生き延び更に持続して成長する為の技術構築はどのようにあらねばならないか時間が許す限り議論したい。
世 話 人
辻 佳子(内線20909)



第263回化学システム工学専攻公開セミナー
日  時:2015年4月17日(金) 16:30~18:00
場  所:工学部3号館大会議室3(6B04号室)

 
講演題目
Analysis of Chemical Kinetics for Reactions in Solutions with the Aid of the Constrained Reduced Dimensionality Algorithm
講 演 者
Prof. Chin-Hui Yu
National Tsing Hua University, Department of Chemistry, Hsinchu, Taiwan
概  要

The precise analysis of the kinetics of chemical reactions is important to reveal the nature of reactions. Kinetic analysis [1] of the formation of CH3Cl from (CH3)3S+and Cl-in various solvents are studied based on DFT computations employing the constrained reduced dimensionality (CRD) algorithm [2] to identify species otherwise difficult to be found along the reaction path. The CRD method constructs a search path (SP) for a chemical reaction from a linear combination of the changes in a small set of manually chosen internal coordinates, namely predictors, as the reaction proceeds. The majority of the internal coordinates, called correctors, are optimized at every step of the SP so that the SP becomes a minimum energy path. Constraints are required when the set of predictors includes both weak coordinates and strong ones. Static constraints require preset control factors and act permanently while dynamic constraints are automatically activated and revoked depending on the state of the search. Computations at the M05/6-311+G(2d,p) level for the reaction show in agreement with experiments that ion pairs [(CH3)3S+ Cl-] are formed in solvents with a permittivity? smaller than 28. The reaction proceeds via a backside attack of the chloride ion and the same transition state in all solvents regardless whether ion pairs are formed or not. Standard kinetic experiments cannot distinguish the two pathways. In contrast, the calculations show that the kinetic solvent effect can be used to reliably detect the contribution of ion pairs to the overall reaction.

References
1. T. Lankau, C. H. Yu, Phys. Chem. Chem. Phys. 16 (2014) 26658?26671.
2. T. Lankau, C. H. Yu, J. Chem. Phys. 138, 214102 (2013).

世 話 人
山下 晃一(内線 27228)



第262回化学システム工学専攻公開セミナー
日  時:2015年4月23日(木) 14:30~16:00
場  所:工学部3号館大会議室3(6B04号室)

 
講演題目
再生医療および細胞アッセイ分野における化学システム工学の寄与可能性
講 演 者
酒井 康行
東京大学生産技術研究所・統合バイオメディカルシステム国際研究センター センター長、教授
概  要
近年、幹細胞や臓器前駆細胞に関する生物学的知見の飛躍的な増大に伴い、そ の2つの利用分野―究極の治療となる再生医療やヒト細胞を利用した影響評価― について、鋭意研究開発が進められている。しかしながら現状は、対象があまり にも生物学・医学・薬学の先進部分であるためか、細胞を高い活性を保ちながら 高密度化するといった培養工学の基本がやや疎かにされていること、様々な学術 ・技術の目的意識的融合が十分に行われていないことなど、多くの問題が存在す ることも事実である。
本セミナーでは、再生医療のための幹細胞の大量未分化培養と肝臓・膵島細胞 への分化誘導、細胞アッセイのための肝や小腸・肺等およびそれらを連結した生 理学的培養系の開発を例として紹介、併せて、化学システム工学の果たすべき役 割―個別の方法論の利用と目的意識的な技術融合―およびその将来展望を述べる。
世 話 人
平尾 雅彦(内線 27387)



第261回化学システム工学専攻公開セミナー
日  時:2015年4月9日(木) 15:00~16:30
場  所:工学部5号館実験講義室(233A号室)

 
講演題目
Photocatalytic overall water splitting: Towards photocatalysis by design
講 演 者
Kazuhiro Takanabe
Assistant professor
King Abdullah University of Science and Technology (KAUST), Saudi Arabia
概  要
The presentation discusses rational design of the photocatalytic materials, especially for water splitting. Detailed analyses of solar energy and its distribution enable us to understand primary requirement for the efficient photocatalytic materials at different scale. The direct production of solar fuel in photoelectrochemical and photocatalytic approaches require use of appropriate semiconductor(s) and catalyst(s). Semiconductors acting as photon absorber need to have suitable band positions for required reactions as thermodynamic requirement. Catalysts located on the semiconductor surface need to exhibit low overpotentials for the electrocatalytic reactions. Those two components (semiconductor and catalyst) should be electronically-smoothly connected to each other. Knowing these requirements, the parameters that need to be considered when developing efficient materials in semiconductor, catalyst, and their interface will be overviewed, which should determine overall efficiency of solar fuel production. This lecture will focus on fundamental parameters involved in photocatalytic overall splitting, and discuss our attempts towards “photocatalysis by design” concept.
世 話 人
堂免 一成(内線 21148)



第260回化学システム工学専攻公開セミナー
日  時:2015年4月1日(水) 13:00~14:30
場  所:工学部3号館大会議室(6C06号室)

 
講演題目
The solid state physics perspective on transition metal redox chemistry
講 演 者
Professor Michiel Sprik
Chemistry Department, Cambridge, United Kingdom
概  要
Density Functional Theory modelling of charged impurities in semiconductors has a long tradition in computational solid state physics going back more than 25 years. There were substantial technical difficulties to overcome. First of all, as recognized early on, there is the problem that charged defects seem incompatible with the periodic boundary conditions applied in supercell methods. It also became clear that the inaccuracies caused by approximations in common energy density functionals can lead to serious errors in computed charge transition levels. There has been recently major progress in understanding and overcoming these difficulties. In particular it was realized that much of the DFT error is due, not to errors in localized impurity states, but to misalignment of the energies of the extended electronic states of the semiconductor. This problem is known as the band gap problem. In this talk we will outline why this is relevant for the redox chemistry of aqueous transition metals. The reason is that the energy levels of highly oxidative species are close or even below the valence band edge of liquid water. The examples we will discuss are our recent DFT studies of the Cu(I)/Cu(II), Ag(I)/Ag(II) and Fe(II)/Fe(III) redox couples. The Fe(III) ion (ferri ion) is of particular interest because, as confirmed by recent photo emission experiments, the vertical detachment level of Fe(III) is below the valence band edge of water and must therefore be considered as a resonant state. To gain further insight in the effect of this resonance we have also investigated the lowest energy electronic excitation of the aqueous Fe(III) ion, which can be observed as a (formally forbidden) sextet to quartet d-d transition.
世 話 人
山下 晃一(内線 27228)



2014年度のセミナー

第259回化学システム工学専攻公開セミナー
日  時:2015年3月5日(木) 15:00~16:30
場  所:工学部3号館大会議室1(6C07号室)

 
講演題目
Enabling drug discovery by computational molecular design and engineering
講 演 者
Prof. Gisbert Schneider
ETH Zürich, Department of Chemistry and Applied Biosciences Institute of Pharmaceutical Sciences
(スイス連邦工科大学 チューリヒ校)
概  要

Innovative bioactive agents fuel sustained drug discovery and the development of new medicines. Future success in chemical biology and pharmaceutical research will fundamentally rely on the combination of advanced synthetic and analytical technologies that are embedded in a theoretical framework that provides a rationale for the interplay between chemical structure and biological effect. A driving role in this setting falls on leading edge concepts in computer-assisted molecular design and engineering, by providing access to a virtually infinite source of novel tool compounds and lead structures, and guiding experimental screening campaigns. We will present concepts and ideas for the representation of molecular structure, predictive models of structure-activity relationships, automated molecular design, and discuss de novo design approaches that have proven their usefulness and will contribute to future drug discovery by generating innovative bioactive agents. Emphasis will be put on the reaction-based construction of potent and selective enzyme inhibitors and modulators of G-protein coupled receptors. As we are currently witnessing strong renewed interest in bioactive natural products we will showcase natural-product inspired molecular design methods. We will also discuss new computational methods that enable rapid access to virtually billions of chemically feasible druglike compounds with minimal experimental effort.

Selected references:
1. Reker, D., Perna, A. M., Rodrigues, T., Schneider, P., Reutlinger, M., Mönch, B., Koeberle, A., Lamers, C., Gabler, M., Steinmetz, H., Müller, R., Schubert-Zsilavecz, M., Werz, O. and Schneider, G. (2014) Revealing the macromolecular targets of complex natural products. Nature Chem. 6, 1072–1078.
2. Reutlinger, M., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Multi-objective molecular de novo design by adaptive fragment prioritization. Angew. Chem. Int. Ed. 53, 4244-4248.
3. Rodrigues, T., Schneider, P. and Schneider, G. (2014) Accessing new chemical entities through microfluidic technology. Angew. Chem. Int. Ed. 53, 5750-5758.
4. Spänkuch, B., Keppner, S., Lange, L., Rodrigues, T., Zettl, H., Koch, C. P., Reutlinger, M., Hartenfeller, M., Schneider P. and Schneider, G. (2013) Drugs by numbers: Reaction-driven de novo design of potent and selective anticancer leads. Angew. Chem. Int. Ed. 52, 4676-4681.
5. Schneider, G. (2010) Virtual screening: An endless staircase? Nat. Rev. Drug Discov. 9, 273-276.

世 話 人
船津 公人(内線27751)



第258回化学システム工学専攻公開セミナー
日  時:2015年1月9日(金) 15:00~16:30
場  所:工学部3号館小会議室1(6C02号室)

 
講演題目
水からの効率的なソーラー水素生成にむけた光電極に関する研究
講 演 者
嶺岸 耕
東京大学大学院工学系研究科化学システム工学専攻 特任助教
概  要
水素は次世代のエネルギーキャリヤとして期待されており、再生可能エネルギーを利用して水から水素を製造する研究の重要性は日々増している。光触媒や光電極を用いた水の直接分解反応は太陽エネルギーを貯蔵可能な水素に変換する手法として注目されている。(オキシ)ナイトライドおよび(オキシ)カルコゲナイドは吸収端を可視域に持つものが多く、かつ光触媒あるいは光電極として水分解反応を進行するのに好ましい電子構造を持ち得る。本講演では、これらの材料をベースとして、粒子転写法によって光触媒微粒子から作製した光電極による水分解反応について紹介すると共に、高品質カルコゲナイド薄膜電極における多層構造化による固液界面の制御についても議論する。
世 話 人
堂免 一成(内線 21148)



第257回化学システム工学専攻公開セミナー
日  時:2014年10月27日(月) 13:00~14:30
場  所:工学部3号館大会議室2(6C06号室)

 
講演題目
Integrating Environment, Health and Safety Assessment in the Design of Chemical Processes and Products
講 演 者
Prof. Konrad Hungerbühler
Safety and Environmental Technology Group
Institute for Chemical and Bioengineering
ETH Zurich(スイス連邦工科大学 チューリヒ校)
概  要
In chemical products, risk can be described by the relationship of the concentrations to which an organism is exposed and the concentration under which no toxic effects are expected. The exposition depends on the emitted substance amounts and the behavior in the environment (mobility, degradation). Hazard does not depend on the emitted amount, but includes intrinsic substance properties like persistency, bioaccumulation, toxicity and the potential for long-distance transport. In the first part of the study, examples are provided (nanosilver, identification of persistent organic hazardous substances) demonstrating the complementary function of risk and hazard indicators in chemical product assessment.
In chemical processes, economic and ecologic aspects are taken into account in the various stages of process design. Especially in the early design stages, the development of suitable indicators is indispensable for reliable screening of the diverse process options. The second part of this study focuses on indicators for process assessment with respect to safety, health and environmental (SHE) hazards and life cycle impact. Examples are provided for the early phase design and benchmarking of solvents and processes for post-combustion CO2 capture.
世 話 人
杉山 弘和(内線26876)



第256回化学システム工学専攻公開セミナー
日  時:2014年9月11日(木) 14:00~15:30
場  所:工学部3号館大会議室1(6C07号室)

 
講演題目
化学企業の技術屋から見たインターンシップ
講 演 者
三菱樹脂株式会社新規事業開発部門部長
吉江 建一 氏
概  要
演者は研究開発の現場からキャリアをスタートし国内外の大学との産学連携 さらには新規事業の立ち上げを行ってきたが、その道のりは平坦でなく、歩みは遅く、七転八倒の連続であったように思う。その30年の経験を今振り返ると「何故そうなるのか?」「どうすれば解決策が得られるのか?」「本当に実現できるのか?」という単純な三つの問いかけをあきらめずに継続することが非常に大切であったように思える。特に「なぜ」は産でも学でもBreak Throughの基本と思うが、問いかけずに見過ごしてしまったことが非常に多かったのではないか と反省しきりの今日この頃である。あらゆる角度から「なぜ」にこだわり、わからないことに対して如何に「解」を追求するか?その作業は大変だが楽しくもあり しかし同時にタフであることが求められる。学生は世の中に出ればそのタフさはいかなるものか できるだけ早く感じ取り、世の中の荒波に飲まれず泳いでいけるだけの素養を身に着けることが求められる。インターンシップはそれを(擬)体験する大切な場ではないか?ということを少しお話させていただきます。
世 話 人
平尾 雅彦(内線27387)



第255回化学システム工学専攻公開セミナー
日  時:2014年8月21日(水) 9:00~10:00
場  所:工学部3号館6階会議室(6B04号室)

 
講演題目
宇宙開発・宇宙利用分野における化学システム工学の役割
講 演 者
宇宙航空研究開発機構 宇宙科学研究所
宇宙飛翔工学研究系 准教授
羽生 宏人
概  要
近年,宇宙関連技術が成熟したことにより,大小様々な人工衛星等を使った宇宙利用の裾野が急激に拡大している.これらを支える宇宙輸送分野において宇宙推進技術は不可欠な要素の一つであり,昨今は高性能化のみならず低コスト化が強く求められるようになった.
金属微粒子の燃焼機構や高エネルギー物質の熱分解・燃焼機構の理解を深めることは,宇宙推進技術の高度化や低コスト化技術の発展に貢献している.
本セミナーでは,宇宙開発における化学システム工学の関わりと宇宙分野の技術開発動向について紹介する.
世 話 人
宇宙航空研究開発機構 宇宙科学研究所
宇宙飛翔工学研究系 教授
堀 恵一



第254回化学システム工学専攻公開セミナー
日  時:2014年6月11日(水) 14:00~16:00
場  所:工学部3号館6階会議室(6B04号室)

 
講演題目
The effect of zeolites structure on Methanol to DME reaction
講 演 者
Professor G. Giordano
Department of Environmental and Chemical Engineering University of Calabria, Italia
概  要
Due to good performance as catalysts in chemical and petrochemical processes, zeolites properties have been deeply investigated in the last decades. The possibility to modulate the catalyst acidity suggests the zeolites as reliable option to improve selectivity for reactions sensitive to this parameter. This is the case of Dimethyl ether (DME) synthesis through methanol dehydration. Due to good performances in the diesel engines, with low emission of NOx and absence of particulate matter and SOx in exhaust gases, DME may represent a reliable fuel alternative [1]. DME can be synthesized following either the indirect or direct way. Indirect synthesis is a two-steps process: the methanol synthesis from syngas over ACZ (Cu/ZnO/Al2O3) redox catalyst, followed by methanol dehydration over acid catalyst. In the direct synthesis the two steps occur in the same reactor over bi-functional catalyst and this way is more economic than the other one [2]. Methanol dehydration can be catalyzed by γ-Al2O3 but this catalyst is deactivated by water [3]. Zeolites, due its high versatility of both acidity and selectivity can be used as catalyst in methanol dehydration in both direct or indirect synthesis. In this work effect of structure on methanol dehydration is investigated, by comparing different of acid zeolites. Zeolites exhibiting different channel configurations and acidity, H-MFI, H-BEA and H-FER, where prepared and characterized in terms of physical (XRD, DSC/TGA, BET surface area, SEM and TPD) and chemical (ICP) properties. Details of zeolite preparation will be show. Aiming at understand the effect of different structures on catalytic activity, reaction test where performed and activity, selectivity and durability where evaluated. Data revealed a different behaviour either for performance or durability, depending upon catalyst structure.
References
[1] C. Arcoumanis, C. Bae, R. Crookes and E. Kinoshita Fuel, 2008, 87, 1014-1030.
[2] G. Bonura, M. Cordaro, L. Spadaro, C. Cannilla, F. Arena and F. Frusteri Appl. Catal. B 2013, 140-141, 16-24.
[3] M. Xu, J. Lunsford, D. Goodman and A. Bhattacharyya Appl. Catal. A 1997, 149, 289-301.
世 話 人
大久保 達也 okubo_sec@chemsys.t.u-tokyo.ac.jp



第253回化学システム工学専攻公開セミナー
日  時:2014年4月30日(水) 17:00~18:00
場  所:工学部3号館大会議室1(6C07号室)

 
講演題目
Bio-inspired Sulfide Catalyst for CO2 reduction
講 演 者
Dr. Alberto Roldan Martinez
Department of Chemistry
University College London
Christopher Ingold Laboratories
概  要
Carbon caption and utilisation is one of the most efficient techniques to decrease the amount of carbon dioxide (CO2) in the atmosphere. However, it is not only a solution to threat the climate change and its consequent humanitarian catastrophes, CO2 is a source of carbon which may be used as a raw material in chemical processes as well as enhance oil recovery. These strategies have been discussed in many reports and review articles [1,2]. Nevertheless, significant technological advances are still needed for CO2 utilisation to become economically viable. The main challenge in CO2 reduction is increasing the energy efficiency of the process, which is hindered primarily by high CO2 reduction over-potentials. Much of the early work in this area has focused on exploring different classical catalysts such as Cu3, Ni4 and TiO2 [5]. However, inspired by biochemical reactions observed in chemoautotrophic bacteria, which are catalysed by FeS cubane clusters, we propose that iron sulfides may be promising catalysts for CO2 activation [6]. Interestingly, greigite is an iron sulfide mineral with a very similar cubane-like structure, which is widely identified in anoxic marine soils and sedimentary rocks of up to a few million years old, and is thought to have played a role as catalyst in early pre-biotic chemistry. In previous consortium project we studied not only the bulk and the surfaces of greigite but also the adsorption properties towards CO2 and the dissociative adsorption of H2 on the Fe3S4(111) face, the last process is considered for the source of (H+ + e) to reduce the CO2 molecule. One of the last steps of CO2 reduction is its transformation to methanol (CH3OH). As methanol is one of the most used organic compounds, the completion of the transformation process is of industry interest. Thus, the aim of this consortium project is to investigate the consecutive (H+ + e) addition to coadsorbed CO2 until reach the CH3OH molecule also given information about the different CHx compounds adsorption energies.
References
(1) Freund, H. J.; Roberts, M. W. Surf Sci Rep 1996, 25, 225.
(2) Sakakura, T.; Choi, J. C.; Yasuda, H. Chem Rev 2007, 107, 2365.
(3) Peterson, A. A.; Abild-Pedersen, F.; Studt, F.; Rossmeisl, J.; Norskov, J. K. Energy & Environmental Science 2010, 3, 1311.
(4) Wang, S. G.; Cao, D. B.; Li, Y. W.; Wang, J. G.; Jiao, H. J. J Phys Chem B 2005, 109, 18956.
(5) Indrakanti, V. P.; Kubicki, J. D.; Schobert, H. H. Energy & Environmental Science 2009, 2, 745.
(6) Huber, C.; Wachtershauser, G. Science 1997, 276, 245.
世 話 人
山下 晃一(内線 27228)



第252回化学システム工学専攻公開セミナー
日  時:2014年5月21日(水) 16:00~17:30
場  所:工学部2号館233号講義室

 
講演題目
High Performance Metal-Organic Framework Membranes for Olefin/Paraffin Separations
講 演 者
Hae-Kwon Jeong
Associate Professor
Artie McFerrin Department of Chemical Engineering Materials Science and Engineering Program Texas A&M University U.S.A.
概  要
Metal-organic frameworks (MOFs) are attractive for gas separation membrane applications due to their microporous channels with tunable pore shape, size and functionality. Conventional MOF membrane fabrication techniques, namely in situ and secondary growth, are generally derived from those developed for zeolite membranes. As a result, MOF membranes would eventually face similar challenges that zeolite membranes have faced for their large-scale commercial applications. These challenges include reproducibility, scalability and high manufacturing cost.
In this talk, I would like to discuss radically different strategies for large-scale MOF membrane synthesis with high gas separation performance. The new strategies are based on the fact that the coordination chemistry of MOFs is fundamentally different from the covalent chemistry of zeolites. Using the new techniques, we were able to produce continuous well-intergrown membranes of prototypical MOFs, HKUST-1 and ZIF-8 in relatively short period of time (tens of min). With a minimal consumption of precursors and a greatly simplified synthesis protocol, our new technique provides potential for continuous, scalable, reproducible and easily commercializable routes for the rapid synthesis of high performance MOF membranes. In particular, ZIF-8 membranes prepared by our new techniques show outstanding separation of propylene/propane mixtures, one of the most challenging gas separations, in contrast to those prepared by conventional solvothermal methods, indicating improved membrane microstructure.
世 話 人
大久保 達也  okubo_sec@chemsys.t.u-tokyo.ac.jp



第251回化学システム工学専攻公開セミナー
日  時:2014年4月28日(月) 16:00~17:30
場  所:工学部3号館6B04号室

 
講演題目
Ab initio colors
講 演 者
Dr. Stefano Baroni
Professor of Theoretical Condensed Matter Physics,
Scuola Internazionale Superiore di Studi Avanzati,Trieste, Italy
概  要
I will present some recent work addressing the effects of the solvent (water) on the optical properties of natural dyes. I will break the ice with a short presentation of the physics and physiology of color vision, in the style of popular science. I will then introduce some of the theoretical and computational techniques that are currently being used to model the optical properties of complex molecular systems and nano- structured materials, based on time-dependent density-functional perturbation theory. These techniques will be demonstrated with the "prediction" that grass is green, and applied to the optical properties of flavylium, the die that gives aubergines and blueberries their typical deep-purple coloration, as well as of other anthocyanins. I will show that the main effect of the solvent is to provide a medium allowing thermal fluctuations to fill the gaps that would otherwise characterize the spectrum of the dye at low temperature, thus considerably enhancing optical absorption in the visible range. The uncertainties due to the inadequacies of current energy functionals will be discussed, along with the prospects of predicting and engineering the color optical properties of anthocyanins in solution.
世 話 人
山下 晃一(内線 27228)



第250回化学システム工学専攻公開セミナー
日  時:2014年4月4日(金) 15:00~16:30
場  所:工学部5号館第5輪講室(341号室)

 
講演題目
化学工学研究者・技術者のものづくりにおける重要な役割
‐40年強の塗布工業界における経験を基に‐
講 演 者
淵上 修三
Dr. Shuzo FUCHIGAMI
Dept. of Chemical Engineering & Materials Science, University of Minnesota
概  要
写真感光材料、磁気材料、粘着テープ、その他の精密塗布製品製造技術に技術者として、また技術管理者として40年強携わってきたが、改めて振り返ると、機械工学者や電子・電気工学者とは少し異なり、化学工学者として何故そのようなことがおきるのか、どのような条件がそろえば再現できるのかを塗布流動や塗布膜乾燥プロセスで技術者としてあるいはチームリーダーとして富士フィルムや3M社で推進してきたし、推進する化学工学を専門にする仲間を多く見てきた。「何故」のところは大学と共同で行うことも多かったがそれらの経験の一部を紹介しながら化学工学的発想によるものづくりにおける重要性を示す。更に最近のシミュレーション技術の進歩により、その結果を効率的にプロセス設計に活かす事例を示す。時間が許せば、時代のニーズの変化により産業界の主役が変わっていく様子を40年強の産業界での観察結果から解説する。
世 話 人
山口 由岐夫(内線27303)



2013年度のセミナー

第249回化学システム工学専攻公開セミナー
日  時:2014年2月10日(水) 15:00~17:00
場  所:工学部3号館6階大会議室1(6C07号室)

 
講演題目
Hydrogen safety: recent progress and unresolved issues
講 演 者
Prof. Vladimir Molkov
Director of HySAFER Centre, University of Ulster, UK
概  要
Molkov教授は、英国Ulster大学の水素安全工学研究センター HySAFER  (Hydrogen Safety Engineering and Research centre)のセンター長で、ガス爆発、水素システム安全の著名な研究者です。
ヨーロッパにおける水素システム安全研究をけん引するとともに、最近では水素安全教育に力を入れられています。
講演では、最近の水素システム安全に関する研究動向や課題などをお話しいただきます。
世 話 人
土橋 律(内線27304)



第248回化学システム工学専攻公開セミナー
日  時:2014年1月29日(水) 14:00~15:30
場  所:工学部5号館1階57号講義室

 
講演題目
Carbon Nano Dots (CND)- A New Kid on the Carbon Block
Their Synthesis, Quantum Properties, and Applications
講 演 者
Shi-Woo Rhee
Professor, Department of Chemical Engineering, Pohang University of Science and Technology, Korea
概  要
Carbon nano dots, as a new carbon nano structure, have drawn a great deal of attention recently. It shows a similar property as compound semiconductor quantum dots but the structure- property relationship of this material and electron energy transition mechanisms involved in this material have not been clearly identified yet. So far, numerous top-down and bottom- up approaches have been tried but it is still challenging to make a mono-dispersed nanoparticle without agglomeration because carbon forms a very strong covalent bonding with each other. A soft-template synthesis method will be introduced to make nearly mono-dispersed carbon nanoparticles with well passivated stable interface. Chemical structure and morphology of the particle was analyzed with XPS, FT-IR, NMR, Raman and TEM. Photoluminescence properties of this nano dot was revealed and femtosecond laser system was used to study the electron energy transition mechanism (band structure) of this material. It appears that sp2 core formed in the carbon nano dot acts as a chromophore (發色團) and chemical functional groups attached on the surface acts as a passivating agent and as a auxochrome (助色團). Effect of the dot size and the functional group on the color and quantum efficiency will be discussed. Preliminary studies on the application of this material as a fluorophore for lighting and LED, solar cell, photocatalyst and optical transistor will be discussed.
世 話 人
大久保達也



第247回化学システム工学専攻公開セミナー
日  時:2013年12月10日(火) 15:00~16:30
場  所:工学部3号館6階大会議室3(6C04号室)

 
講演題目
二次電池の高性能化を目指した電極材料の開発
講 演 者
大久保將史
産業技術総合研究所 エネルギー技術研究部門 主任研究員
概  要
近年、省エネルギー・低炭素化が盛んに論じられ、高効率自動車の普及、再生可能エネルギーの電力系統への連系化、及び、スマートグリッドの実現が、非常に重要な社会的要請となっている。電力貯蔵を担う二次電池は、これらの要請に応えるためのキーテクノロジーである。本講演においては、高性能二次電池の実現に資する電極開発を目指した、配位高分子の電極活物質への応用、更には、ナノ・メソスケール構造制御による電極特性の高性能化について、最近の研究成果を紹介する。
世 話 人
山田淳夫



第246回化学システム工学専攻公開セミナー
日  時:2013年11月22日(金) 16:00~17:00
場  所:工学部3号館6階大会議室(6C07号室)

 
講演題目
Modeling of anode materials for post-Li electrochemical batteries
講 演 者
Prof. Sergei Manzhos
Department of Mechanical Engineering Faculty of Engineering, National University of Singapore
概  要
The development of high capacity, high rate post-lithium (Na, Mg) ion batteries is a way towards wider use of renewable electricity. This requires design of electrode materials with suitable storage energetics and diffusion properties. We focus on the search of efficient anode materials which are still lacking. Our own and other labs’ studies have shown that insertion of Na, Mg in materials with great performance for Li ion batteries (such as crystalline Si) is often not favored thermodynamically and hindered kinetically.
We summarize our recent comparative computational studies of Li, Na, and Mg storage in crystalline and amorphous Si and TiO2 as well as 2D materials such as Si nanosheets, graphene, and silicene. We show that amorphization can enable Na and possibly Mg storage in Si based materials. Nanosizing is another way to enable storage and high rate charge/discharge via surface storage. We further analyze thermomechanical effects and show that strain generated by metal ion insertion or imposed on the anode material is a determinant of storage energetics and diffusion. Further, we describe for the first time vibrational effects on electrode energetics and diffusion properties and show that they can change the diffusion rate by an order of magnitude.
世 話 人
山下晃一(内線 27228)



第245回化学システム工学専攻公開セミナー
日  時:2013年10月8日(木) 10:30~12:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
計画立案プロセスのモデル化による医療・介護の質保証
講 演 者
加藤 省吾 氏
東京大学大学院工学系研究科化学システム工学専攻医療社会システム工学寄付講座 特任助教
概  要
医療・介護の質保証へのアプローチは,当該分野に特有の専門技術である固有技 術からのアプローチと,固有技術を活かす管理技術からのアプローチに大別される.サービスの質を決めるのは最終的には固有技術であるが,固有技術には未成熟な部分や,暗黙知のまま共有化されていない部分も多い.
本セミナーでは,介護計画,リハビリ計画,転倒転落事故防止計画などの,計画立案プロセスのモデル化に焦点を当てる.モデル化による知識の構造化を通して,当該分野の固有技術がレベルアップしていく開発過程を紹介する.
世 話 人
水流聡子(内線 27301)



第244回化学システム工学専攻公開セミナー
日  時:2013年9月12日(木) 16:00~17:00
場  所:工学部5号館6階第5輪講室(637号室)

 
講演題目
Knowledge-based Catalyst Design: Solar-to-Chemical Conversion
講 演 者
Prof. Jamal Musaev
Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia, U.S.A.
概  要
I will present our integrated experimental and computational approaches to the Solar-to-Chemical conversion including transition metal catalyzed water oxidation, designing of novel metal-to-metal charge transfer chromophores and validating computational methodology to study interfacial electron transfer dynamics.
世 話 人
山下晃一(内線 27228)



第243回化学システム工学専攻公開セミナー
日  時:2013年8月2日(金) 15:00~17:00
場  所:工学部5号館1階53号講義室

 
講演題目
Control of Molecular Catalysis on Surfaces Using Organic-Inorganic Interfaces
講 演 者
Prof. Alexander Katz
Department of Chemical and Biomolecular Engineering
University of California, Berkeley, U.S.A.
概  要
Bioinspired chemistry represents an emerging area within heterogeneous catalysis. This presentation focuses on opportunities in this area that (i) use the role of inorganic-oxide surface as a macroscopic ligand that enforces close interactions between contrained adsorbed surface species and acidic defect sites and (ii) control of open/closed nature of active sites within their resting state, which can have significant catalytic repercussions.

In area (i) above, grafted glucan strands derived from crystalline cellulose are grafted on the surfaces of silica and alumina, and consist of grafted active sites and looped regions that are further away from the silica surface. Glycosidic oxygens adjacent to the grafted active site interact with proximal OH-defect sites of the underlying silica surface, and, as measured using TGA-MS, this interaction controls the combustion temperature of the grafted glucan on silica. These results are consistent with enthalpically driven glucan chemisorption within constrained porous environments, via formation of Si-O-glucan linkages. Hydrolysis catalysis of the grafted glucans proceeds under mild conditions of pH 4 and temperatures below 120 oC. The rate of hydrolysis increases with the OH-density during grafting, and the OH-density during hydrolysis catalysis. These results correlate a grafted active site with the catalytically active site responsible for hydrolysis. These results are consistent with a mechanism where the OH-defect sites activates the glycosidic bond of grafted glucans for hydrolysis, by acting as hydrogen-bond donors to glycosidic oxygens, which is enabled by the role of the surface as near-continuum array of such sites. Such a role for the surface forms a distinct hallmark of how surface acid sites are different from those that can be organized on a homogeneous molecular scaffold.

In area (ii) above, the design and synthesis of open and closed variants of a grafted Lewis acid active site is demonstrated, consisting of Al(III)-calix[4]arene complexes on the surface of silica. 27Al NMR spectroscopy of molecular precursors prior to anchoring as well as the anchored active site in the closed material are consistent with isolated five-coordinate Al(III) centers. The kinetic consequence of controlling open versus closed configurations of the grafted Lewis acid site is demonstrated by the complete lack of observed activity of the closed site for MPV reduction, whereas the open variant of this catalyst has an MPV reduction activity that is virtually identical to previously reported soluble molecular Al(III)-calix[4]arene catalysts. In contrast, for olefin epoxidation using tert-butyl-hydroperoxide as oxidant, the open and closed catalysts exhibit similar activity. This observation suggests that for olefin epoxidation catalysis using Lewis acids as catalyst and organic hydroperoxide as oxidant, covalent binding of the hydroperoxide is not required and instead dative coordination to the Lewis acid center can be sufficient for catalytic oxo transfer. Also using calixarenes as sterically bulky ligands, the synthesis of open sites on metal clusters is demonstrated, which are accessible for binding and catalysis, and are characterized using HAADF-STEM, XPS, FTIR spectroscopy using CO as a probe of electron richness of the metal core, and, whenever possible, single-crystal X-ray diffraction. This capability is used to investigate the kinetic consequences of open cluster sites for ethylene hydrogenation.
世 話 人
大久保達也(内線27348) okubo@chemsys.t.u-tokyo.ac.jp



第242回化学システム工学専攻公開セミナー
日  時:2013年7月2日(火) 12:30~14:00
場  所:工学部5号館3階談話室(341号室)

 
講演題目
ものづくりの未来を拓く感性とサイエンスの融合
~未知現象の計測とシミュレーションから新原理モデル創出へ~
講 演 者
黒田 孝二 氏
大日本印刷株式会社 研究開発・事業化推進本部 理事
概  要
 紙に張り付いた粘着テープを剥がす動作は、ナノ界面の分子のからみを手ごたえ感で引き分ける高度なナノテクであるが、言葉では伝えにくい暗黙知である。日本のものづくりの強みは、現場で培われた暗黙知相互の連係にあると考えている。
 機能膜づくりで最も大切な技術は、位置も形もないナノ揺らぎ状態の溶液膜中に、位相整合を誘発して所望の分極核を形成する乾燥初期の「場の制御」である。ナノ領域の制御実績を今に伝える先人の感性と科学とを融合できれば、ものづくり次世代の発展基盤になるものと期待して、伝統技術に潜む暗黙知に注目している。
 感性を高めるには仮説をもって『見る・観る・視る・診る・看る⇒察る・顧る』の 「七み」を積み、モデル像を発展させれば、一撃で本質を見抜く感性が養われる。科 学は課題抽出のinput感性と、働きかけるOutput感性とのサンドイッチで役立つ。例 えば、塗膜形成の非連続な動的な計測データから、見えない内部の変化挙動をどのよ うに読み取るか、一つのデータから多様なモデルが生まれれば未来は明るい。
世 話 人
山口由岐夫(内線27303)



第241回化学システム工学専攻公開セミナー
日  時:2013年5月16日(木) 16:00~17:30
場  所:工学部5号館6階第5輪講室(637号室)

 
講演題目
Design and Discovery of Novel Energy Materials
講 演 者
Dr. Stephan Lany
Senior Scientist
National Renewable Energy Laboratory, USA
概  要
“Materials by Design”is the holy grail of computational materials science, aiming to determine the material, defined by its composition and structure, that has the properties needed for a desired functionality. Challenges include the efficient sampling of the composition space, structure prediction for a given composition, evaluation of the thermodynamic stability of a given material, and the reliable prediction of its properties. In addition to thermodynamic ground states, one wants to include metastable structures in the search in so far they could be experimentally accessible, e.g., alloys at compositions beyond the solubility limit. This presentation will illustrate a few approaches that attack the materials-by-design problem for semiconducting energy materials from different angles, and address approaches for efficient property prediction.
世 話 人
山下晃一(内線 27228)



第240回化学システム工学専攻公開セミナー
日  時:2013年5月7日(月) 14:00~15:30
場  所:工学部11号館1階 講堂

 
講演題目
Nanoparticles and Nanospaces in Catalysis
講 演 者
Prof. Enrique IGLESIA
University of California at Berkeley
概  要
Catalysis involves processes occurring over a broad range of length scales, from meters where reactants and sites are collated within common fluid elements, to microns within which diffusion brings molecules into contact, and on to nanometers, where chemistry occurs and active sites function. At this smallest of scales, bonds cleave and form and the size of molecules, active catalytic structures, and their inorganic containers matters a great deal. It is through precise control of size, for active structures and their containers, that catalysis extends the diversity of the periodic table beyond the specific identity of its chemical elements. It is through their sensitivity to structure that organic molecules sense the size of the catalytic entities that mediate their chemical reactions.
The surface reactivity of metal and oxide domains changes markedly as their local structure and electronic properties vary with size and small domains provide active sites unavailable on larger structures of similar composition. Surface atoms with low coordination, prevalent on small metal clusters, lead to stable transition states for reactions limited by bond cleavage, as in methane activation on uncovered surfaces. Such atoms, however, also stabilize reactants, making small clusters less reactive for reactions that require chemisorbed oxygen atoms to activate chemical bonds. On oxides, acid and redox catalytic functions rely on the ability of inorganic solids to delocalize electrons at the relevant transition states; they do so via electronic transitions that connect catalysis with the seemingly unrelated optical properties and size effects in semiconductors.
Voids and pockets of molecular dimensions can contain and protect active structures and select the reactants that access them and the products that form. Specifically, they prevent coalescence of small clusters and the contact of encapsulated active sites with toxic impurities, while allowing preferential conversion of smaller reactants, which can enter more freely the confining voids. These confinement effects can also bring enzyme-like specificity into chemical catalysis through the presence of inorganic pockets that select specific transition states.
世 話 人
S. Ted Oyama (内線 20712)



第239回化学システム工学専攻公開セミナー
日  時:2013年4月8日(月) 15:00~16:15
場  所:工学部5号館3階談話室(341号室)

 
講演題目
精密塗布工業界とその研究開発の動向
講 演 者
淵上 修三
Dr. Shuzo FUCHIGAMI
Dept of Chemical Engineering & Materials Science, University of Minnesota
概  要
高付加価値を付与するプロセス技術で重要なものには塗布技術と高分子の表面微細構造構築技術(Microreplication/Nanoreplication)がある。今回は永年携わってきた塗布工業界及び長期にわたるこの分野の学界との連携を基に、精密塗布技術の動向を簡単に紹介する。更に年間総売り上げ3兆円の三分の二を塗布プロセスにより実現し、尚且つ常時高い利益率(20%強)を維持している米国3M社のユニークな仕掛けや仕組みを紹介する。
世 話 人
山口由岐夫(内線 27303)



2012年度のセミナー

第238回化学システム工学専攻公開セミナー(終了)
日  時:2013年3月14日(木) 16:00~17:30
場  所:工学部5号館2階第6輪講室(233A号室)

 
講演題目
Quantum dynamics of ultrafast energy and charge transport in extended molecular systems
講 演 者
Prof. Irene Burghardt
Institut für Physikalische und Theoretische Chemie
Goethe-University Frankfurt am Main
概  要
Due to the complex interplay of site-site interactions and on-site vibronic coupling and trapping effects, often accompanied by coherent evolution on ultrafast time scales, the photophysics of extended molecular systems requires an explicit quantum dynamical treatment in many dimensions. We present an approach that combines parametrized Hamiltonians, based on ab initio or semiempirical calculations, with accurate quantum dynamics simulations using the multiconfiguration time-dependent Hartree (MCTDH) method. As a key ingredient, spectral densities are determined from vibronic-coupling distributions or MD-generated correlation functions, and are subsequently mapped on a linear chain effective-mode representation [1]. Applications are presented for ultrafast exciton dissociation at an oligothiophene-fullerene (P3HT:PCBM type) junction [2], and excitation energy transfer driven by torsional dynamics in poly-phenylene-vinylene (PPV) type systems [3].

[1] R. Martinazzo, B. Vacchini, K. H. Hughes, I. Burghardt, J. Chem. Phys. 134, 011101 (2011), R. Martinazzo, K. H. Hughes, I. Burghardt, Phys. Rev. E, 84, 030102(R) (2011).
[2] H. Tamura, I. Burghardt, M. Tsukada, J. Phys. Chem. C, 115, 9237 (2011), H. Tamura, R. Martinazzo, M. Ruckenbauer, I. Burghardt, J. Chem. Phys., 137, 22A540 (2012).
[3] R. Binder, J. Wahl, S. Roemer, I. Burghardt, Faraday Disc., DOI:10.1039/C3FD20148A, in press (2013).
世 話 人
山下晃一(内線 27228)



第237回化学システム工学専攻公開セミナー(終了)
日  時:2013年3月4日(月) 16:00~17:00
場  所:工学部5号館3階談話室(341号室)

 
講演題目
Microporous Metal-Organic Frameworks: Opportunities in Energy Research
講 演 者
Assistant Prof. Mircea Dincă
Department of Chemistry, Massachusetts Institute of Technology, U.S.A
概  要
Metal-organic frameworks (MOFs) are crystalline solids made from inorganic nodes and bridging organic ligands, which together define highly ordered and monodisperse micropores with diameters ranging from 0.5 to ~ 2 nanometers. The micropores are responsible for unprecedented surface areas occasionally exceeding 5000 m2/g, making MOFs popular choices for energy applications in gas storage or separation as well as potentially energy storage. The crystalline nature of these materials also makes them attractive candidates for studying photophysical phenomena in ordered and/or confined organic chromophore aggregates and for heterogeneous catalysis with small molecule substrates. In this context, I will discuss our progress in understanding the influence of conformation locking on the photophysics of rotor molecules such as tetraphenylethylene and the influence of supramolecular organization on the electronic properties of tetrathiafulvalene-based MOFs, culminating with the presentation of the first MOF with high charge mobility. The idea of using MOFs as bona-fide chelating ligands that enforce unusual coordination environments, electronic structure, and potential reactivity around first-row transition metals will also be discussed in the context of our recent results of metal-ion mobilization within the well-known material Zn4O(BDC)3 (MOF-5). Finally, advances towards electrochemical membrane processing of MOFs for industrial applications such as gas separation will be presented.
世 話 人
大久保達也(内線 27348)



第236回化学システム工学専攻公開セミナー(終了)
日  時:2013年3月4日(月) 15:00~16:00
場  所:工学部5号館3階談話室(341号室)

 
講演題目
Microporous Solid Lewis Acids:
An attractive Platform to Achieve Catalytic Cooperativity
講 演 者
Assistant Prof. Yuriy Roman
Department of Chemical Engineering, Massachusetts Institute of Technology, U.S.A.
概  要
In our efforts to shift away from traditional petroleum-based raw materials to supply fuels and chemicals, biomass has emerged as an attractive renewable carbon-containing feedstock. Its complex chemical diversity has created daunting challenges that require the implementation of robust, active, and selective catalysts to effectively transform it into useful products. Zeolites are versatile microporous solid acids used ubiquitously in various large-scale industrial processes, including catalytic cracking and isomerization. The uniformity of their pore structures makes them ideal to control product distribution by way of shape, transition-state, or product selectivity. In this lecture, new developments in the synthesis and use of zeolites for the conversion of biomass-derived oxygenates will be presented, emphasizing the role of framework-incorporated Lewis acid centers in reactions performed in bulk water.
In zeolites, tetrahedral framework metals capable accepting pairs of electrons by expanding their coordination shell behave as Lewis acids. Unlike traditional Lewis acids, these active centers maintain activity in the presence of water. Recent findings on the use of Sn- and Zr-Beta zeolites to convert carbohydrates (e.g., glucose and xylose) in the presence of bulk water will be presented. Three focus areas will be discussed: a) the nature of the interaction between carbohydrates and the Lewis acid center; b) the use of co-catalyst to promote cooperative Lewis/Lewis or Lewis/Brønsted catalysis; and c) new synthesis protocols to create multifunctional organic-inorganic materials.
世 話 人
大久保達也(内線 27348)



第235回化学システム工学専攻公開セミナー(終了)
日  時:2013年1月28日(月) 10:00~11:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Critical Role of Ecosystem Goods and Services to Sustainability of Renewable Energy Production
- Case of Wood Derived Ethanol -
講 演 者
Prof. Anthony Halog
School of Geography, Planning & Environmental Management, The University of Queensland
概  要
Simultaneously meeting the environmental/ecological challenges and energy security requires development of sustainable renewable energy technologies. The existing methods of process-based life cycle assessment (LCA) fail to account for the role of ecosystem goods and services derived from natural capital. This study presents an analysis of resource consumptions and atmospheric emissions across a wood-derived bioethanol supply chain. The analysis is based on energy consumption, Industrial Cumulative Exergy Consumption (ICEC), and Ecological Cumulative Exergy Consumption (ECEC) of resources used in the production of one ton of ethanol from woodchips using the near-neutral hemicellulose extraction technology. We found that when compared with fossil-based fuels and corn ethanol, wood-based cellulosic ethanol derived under the near-neutral hemicellulose extraction process demonstrated superior environmental performance. Renewable resources - mostly sunlight and detrital matters - are the dominant contributors to ICEC analysis, whereas non-renewable resources such as crushed stone, crude oil, ores and minerals contribute more to total ECEC. Lime manufacturing, inorganic chemicals production for green liquor preparation, and anthraquinone production have the highest resource consumption. The woodchip washing process and transportation stages consume relatively fewer resources. A performance metric analysis suggests that even though cellulosic ethanol uses a renewable feedstock, its environmental sustainability performance is reduced due to the large consumption of non- renewable resources during the ethanol production stage.
世 話 人
平尾雅彦(内線 27387)



第234回化学システム工学専攻公開セミナー(終了)
日  時:2012年11月8日(木) 17:00~18:30
場  所:工学部5号館2階第6輪講室(233号室)

 
講演題目
PHOTOINDUCED EVENTS IN RETINAL SYSTEMS: A COMPUTATIONAL PERSPECTIVE
講 演 者
Prof. Marco Garavelli
Department of Chemistry, University of Bologna, ITALY
概  要
Visual perception is one of the most fascinating processes devised by nature. Through ultrafast (200fs) photoinduced stereoselective isomerisation of its 11-cis retinal chromophore, the visual protein rhodopsin (Rh) converts the energy of a single photon into chemical energy with remarkable efficiency (65% quantum yield). This paradoxically fast and efficient but one-way photoactivated reaction calls for a primary event that is mediated by a strongly “peaked” conical intersection (CI)[1-2]. However, isorhodopsin (isoRh), a visual pigment analog containing a 9-cis retinal chromophore, isomerizes around the 9=10 double bond with a surprisingly lower quantum yield (22%) and slower rate [3], suggesting a different topography in its excited state and/or S1/S0 crossing seam. Thus, Rh and isoRh appear as the ideal systems to study and address how the topography around a seam affects the dynamics of transitions between electronic states at CIs. In this talk we compare the photophysical and photochemical behaviour of retinal chromophores in the gas phase and within the visual rhodopsin proteins (Rh and isoRh), providing a review of the latest achievements in this field and next forthcoming challenges. A hybrid QM(CASSCF)/MM(Amber) approach to compare the CI dynamics of Rh with that of isoRh is employed. In agreement with the experiments, we find a longer excited state lifetime in isoRh with pulsed stimulated emission decay and photoproduct formation. A mechanistic interpretation is provided.

References
[1] D. Polli, et al. Nature 467, 440-443 (2010).
[2] O. Weingart, et al. PCCP 13, 3645-3648 (2011).
[3] R. W. Schoenlein, et al. Phys. Chem. 97, 12087-12092 (1993).
世 話 人
山下晃一(内線 27228)



第233回化学システム工学専攻公開セミナー(終了)
日  時:2012年10月2日(火) 15:00~16:30
場  所:工学部5号館3階談話室(341号室)

 
講演題目
先進的粉体プロセスを応用したゼオライトの新規ポスト処理法の開発
講 演 者
脇原 徹 氏
(横浜国立大学環境情報研究院・准教授)
概  要
セラミック粉体をはじめとする各種粉粒体の処理操作及び処理装置の進歩は著しく、 ナノスケールで粉粒体を粉砕・混合する技術が実用化されている。一方、ゼオライトは 触媒、吸着材、イオン交換材など様々な分野で利用されており、さらなる用途拡大を 目指した新規合成法やポスト処理法に関する研究が盛んに行われている。しかし、 近年飛躍的に発達した粉体プロセス装置を用いたゼオライトの処理・高機能化に関する 報告は少ない。本講演では、ゼオライトの高機能化を目的とし、ビーズミルをはじめとする 各種粉体プロセス装置を用いて微細化、表面処理を行う新規ポスト処理法について紹介する。
世 話 人
大久保達也(内線 27348)



第232回化学システム工学専攻公開セミナー(終了)
日  時:2012年9月27日(木) 14:00~15:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
製薬におけるプロセスシステム工学の新展開
講 演 者
杉山 弘和氏
(F. ホフマン ラ ロシュ、ファーマ・テクニカルオペレーションズ・バイオロジクス)
概  要
プロセスシステム工学は、モデル化技術により化学プロセスの最適設計・運転を支援する学問である。 もともとは石化系プロセスが主な対象であったが、近年、製薬への応用に期待が高まっている。 スイスの製薬会社ロシュの注射剤新工場では、収率向上などのプロセス改善において、モデル化や 最適化手法を積極的に取り入れてきた。また、個々の改善を継続的に行うため、業務モデルの構築にも 取り組んできた。本セミナーでは、こうした現場での事例を紹介しながら、製薬分野における プロセスシステム工学の有用性を示す。
世 話 人
平尾雅彦(内線 27387)



第231回化学システム工学専攻公開セミナー(終了)
日  時:2012年9月24日(月) 16:00~17:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Euclidean Geometry –is it Really Useful for the Quantum Regime?
講 演 者
Prof. Samantha Jenkins
Hunan Normal University, College of Chemistry and Chemical Engineering,
Changsha 410081, Hunan, China
概  要
We have determined to make the definition of the geometry of molecules and clusters more consistent by using a new formulism based on quantum theory of atoms in molecules (QTAIM) instead of Euclidean geometry. We believe that at the size regime where quantum mechanics is appropriate then a quantum mechanically consistent description of geometry should be used. We have found it possible to map the entire silica (SiO2)6 and W4-W5 and W6 topology phase spaces using the Poincaré –Hopf topology relation and extend it to produce simple but general sum rules to generate a spanning set of conformer topologies for any isomer sets.

S. Jenkins, A. Restrepo, et al, Phys. Chem. Chem. Phys., 13, 11644-11656, (2011).
S. Jenkins, C. Rong, et al, J. Phys. Chem. A., 115(45), 12503–12511, (2011).
世 話 人
山下晃一(内線 27228)



第230回化学システム工学専攻公開セミナー(終了)
日  時:2012年9月3日(月) 17:30~18:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Hybrid functionals in a nutshell: theory and applications
講 演 者
Dr. Alessandro Stroppa
CNR-SPIN (Italian National Research Council) c/o Università degli Studi dell'Aquila
概  要
Recently, hybrid Fock exchange/density functional theory functionals have received great attention in the solid state community.
In the first part of my talk, I will review the basic theory which leads to the introduction of the hybrid functionals. In particular, the HSE screened hybrid functional, widely applied in solid state calculations, will be discussed.*
In the second part, I will discuss some results concerning the performance of the HSE functional, ranging from simple semiconducting materials to complex oxides. Recent applications to multiferroics will also be discussed.
*HSE, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
世 話 人
山下晃一(内線 27228)



第229回化学システム工学専攻公開セミナー(終了)
日  時:2012年8月3日(金) 13:00~14:30
場  所:工学部5号館3階談話室(341号室)

 
講演題目
Synthesis and Characterization Studies on the Unusual Zeolite SSZ-57
with Periodic Micro-Domains
講 演 者
Dr. Stacey I. Zones, Chevron Energy Technology Company,U.S.A.
概  要
Synthesis and Characterization Studies on the Unusual Zeolite SSZ-57 with Periodic Micro-Domains
S. I. Zones, L. B. McCusker, C. Baerlocher, T. Weber, L. Palatinus, O. Terasaki

SSZ-57 is a novel zeolite material synthesized from an organo-cation developed using enamine chemistry by Saleh Elomari at Chevron [1]. For several years the material represented an anomaly, as it seemed to possess features of both a large and intermediate pore zeolite. In fact, the structure appeared to have some commonality with zeolite ZSM- 11 [2]. But the hydrocarbon uptake rates for dimethylbutane and some early catalytic investigations seemed to indicate that features of the zeolite included larger apertures or portals than a medium pore zeolite [3].

Advanced characterization studies were carried out using high-resolution electron microscopy in the laboratories of Professor Osamu Teraski in Stockholm. For the first time, images were obtained that suggested that the structure was constructed of regions of ZSM-11, with a periodic interruption leading to a brief region with a different structure in the zeolite [3]. The more recent work by McCusker and co-workers unraveled a fascinating and complex periodicity of large pore character repeated throughout the zeolite structure at about a 6% contribution to the overall structure [4].

Our newer studies will be presented where we further probe the domains of this complex material using catalytic cracking of hexanes as a probe of both micro-domains in SSZ-57. We will contrast both reactant shape selectivity, where we look at the access of differentially hindered reactants to the zeolite active sites, and product selectivity that may be correlated to where primary reactions occur. We will draw from the insights gained from the Iglesia group on reactions in zeolites when there is more than one type of pore accessible.

REFERENCES
[1] S. Elomari, PCT US 02/21172, 2002.
[2] A.W. Burton, S.I. Zones, S. Elomari, I.Y. Chan, C.-Y. Chen, S.-J. Hwang, K.K. Ong, Stud. Surf. Sci. Catal. 2007, 170, 690.
[3] S.I. Zones, J. Ruan, S. Elomari, O. Terasaki, C.Y. Chen, A. Corma Solid State Sciences 2011, 13, 706-713.
[4] C. Baerlocher, T. Weber, L.B. McCusker, L. Palatinus, S.I. Zones Science 2011, 1134-1137
世 話 人
大久保達也(内線 27348)



第228回化学システム工学専攻公開セミナー(終了)
日  時:2012年7月4日(水) 17:00~18:00
場  所:工学部5号館3階談話室(341号室)

 
講演題目
Electronic and excitonic dynamics in solids driven out-of-equilibrium by ultra-strong laser pulses
講 演 者
Dr. Andrea Marini
     Istituto di Struttura della Materia National Research Council, Italia
概  要
Ultra-fast optical spectroscopy is a powerful tool for the observation of dynamical processes in several kind of materials. The basic time-resolved optical experiment is the so-called "pump-probe" : a first light pulse, the "pump", resonantly triggers a photo-induced process. The subsequent system evolution can be monitored, for example, by the time-dependent transmission changes of a delayed "probe" pulse. The pump pulse photon energy, spectral width and peak intensity creates a certain density of electron-hole pairs in a more or less localized region of space. After the creation of the initial carrier density the time evolution of the single-particle and many-particle excitations is now governed by a non-trivial interplay between phase coherence and energy relaxation.
Indeed, scattering processes tend to destroy the coherence, leading to a de-phasing of the excitations. De-phasing will be driven by different phenomena. One of the most important is the energy transfer to the atomic motion in form of phonon excitations. In this talk I will present a novel approach based on the merging of Non-Equilibrium Green's function theory and Density Functional Theory to treat the phonon- mediated relaxation following the pump excitation. I will discuss key theoretical and methodological aspects showing how the present theory succesfully describes the time-resolved (transient) absoription of paradigmatic solid materials. I will also predict that a strong laser pulse with energy "below" the optical gap can cause the collapse of an excitonic state due to a selective photo-induced occupation of the exciton electron-hole phase space.
世 話 人
山下晃一(内線 27228)



第227回化学システム工学専攻公開セミナー(終了)
日  時:2012年6月11日(月) 15:00~17:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Soft sensors: General introduction and some practical challenges
講 演 者
Dr. Petr Kadlec, Evonik Industries AG, Germany
講演者略歴
Petr Kadlec is a researcher and project manager at the Supply Network and Quality Management Group of The Process Technology and Engineering unit of Evonik Industries AG, Germany. His primary responsibility is the development and implementation of predictive and descriptive models for the chemical plants of Evonik Industries. Petr's research interests are predictive modelling using statistical and machine learning techniques, pre-processing of real-life industrial data, adaptive systems, ensemble methods, and meta learning to name few. He received his Ph.D. in Computer Science from the Bournemouth University, UK. He earned Master's degree in Computer Science and Bachelor's degree in Electrical Engineering from the Vienna University of Technology, Austria.
概  要
Our society is currently experiencing a boom in data production, acquisition and storage. Chemical industry is no exception to this trend as large amounts of data are being produced and stored in almost every production plant every second. Recently, we also have the tools to turn the available data into "information" and "knowledge". In chemical industry such tools are called "soft sensors". The main focus of this work will be on general introduction to the topic and the practical aspects of the development and sustainable operation of the developed soft sensors. In this respect, the main concern of the soft sensor developer is the quality of the data required for the development and operation of the soft sensor. More than that, the quality of the data often changes over time, which calls for the application of adaptive data-driven techniques, which will also be addressed in this talk.

化学プラントにおいて一般的に用いられている推定制御手法であるソフトセンサーに ついて、基本的な内容から幅広い応用まで講演していただいます。講演者のDr. Kadlecはソフトセンサーに関する博士論文で学位を取得、イギリスのBournemouth大 学で講師をした後、現在は企業でソフトセンサーの研究を続けています。企業で関心 のある事柄および今後の展開についてもお話しいただく予定です。
世 話 人
船津公人(内線 27751)



第226回化学システム工学専攻公開セミナー(終了)
日  時:2012年6月1日(金) 10:30~11:30
場  所:工学部5号館3階談話室(341号室)

 
講演題目
The Laser Driven Stereomutation in Ammonia
講 演 者
Prof. Roberto Marquardt
Laboratoire de Chimie Quantique
Institut de Chimie - Université de Strasbourg
概  要
In this talk we explore theoretically new ideas to control molecular motion by the use of a coherent light source.
In particular we focus on the quantum dynamics of the six-dimensional vibrational motion in ammonia. We evoke the relationship between the quantum dynamics of the inversion motion and the kinetics of this prototype chemical reaction, and discuss control possibilities.
世 話 人
山下晃一(内線 27228)



第225回化学システム工学専攻公開セミナー(終了)
日  時:2012年7月23日(月) 15:00~17:00
場  所:工学部5号館1階51号講義室

 
講演題目
New Heterogeneous Catalysts for Converting Sugars in Aqueous Media
講 演 者
Prof. Mark E. Davis
Warren and Katharine Schlinger Professor of Chemical Engineering
California Institute of Technology, Pasadena, CA 91125, U.S.A.
概  要
The isomerization of glucose into fructose is a large-scale reaction for the production of high-fructose corn syrup, and recently, is being considered as an intermediate step in the possible route of biomass to fuels and chemicals. Here, it is shown that a large pore zeolite that contains tin (Sn-Beta) is able to isomerize glucose to fructose in aqueous media with high activity andselectivity. Specifically, a 10 wt% glucose solution containing a catalytic amount of Sn-Beta (1:50 Sn:glucose molar ratio) gives product yields of approximately 46% (w/w) glucose, 31% (w/w) fructose, and 9% (w/w) mannose after 30 and 12 minutes of reaction at 383 K and 413 K, respectively. This reactivity is achieved also when a 45 wt% glucose solution is converted. The Sn-Beta catalyst can be used for multiple cycles, and the reaction stops when the solid is removed, clearly indicating that the catalysis is occurring heterogeneously. With isotopically labeled glucose, it is demonstrated (1H and 13C MAS NMR spectroscopy) that the isomerization reaction catalyzed by Sn-Beta in water proceeds by way of an intramolecular hydride shift, confirming that framework tin centers in Sn-Beta act as Lewis acids in aqueous media. Most importantly, the Sn-Beta catalyst is able to perform the isomerization reaction in highly acidic, aqueous environments with equivalent activity and product distribution as in media without added acid. This enables Sn-Beta to couple isomerizations with other acid-catalyzed reactions, including hydrolysis/isomerization or isomerization/dehydration reaction sequences, including starch to fructose and glucose to 5-hydroxymethylfurfural (HMF).
世 話 人
大久保達也(内線 27348)



第224回化学システム工学専攻公開セミナー(終了)
日  時:2012年5月17日(木) 15:00~17:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
:「プラチナ社会」におけるシステムの設計・評価・構築
講 演 者
菊池 康紀氏
(東京大学「プラチナ社会」総括寄付講座特任講師)
概  要
 環境、エネルギー、資源、高齢化など社会が抱える課題は、特定の研究分野だけで 扱うことが難しく、複数存在する利害関係者の合意が必要であり、解決したい問題間 にトレードオフが発生しうる、唯一絶対の解がない、などの特徴を持ち複雑・多様化 してきている。課題解決に向けては様々な研究分野の方法論、技術、思考、行動を統 合的に用いながらシステムを評価・設計・構築することが必要といえる。
 本セミナーでは、多様化・複雑化する課題を解決するための方法論を学際的に考え る。具体例としてエネルギーシステムにまつわる課題を取り上げ、課題の工学的な解 析に、社会学や経済学的な観点からの解釈を加えていく。具体例を通しながら、課題 を解決できる将来社会(「プラチナ社会」)におけるシステムの設計・評価・構築手 法とその在り方について議論する。
講演題目
ヒートアイランド現象についてのライフサイクル思考に基づく総合的検討
講 演 者
玄地 裕氏
((独)産業技術総合研究所安全科学研究部門素材エネルギー研究グループ長・東京大学工学系研究科特定客員大講座化シス分属教授)
概  要
 夏季に最高気温が上昇するとエアコンの効率が低下するために冷房電力需要が増加 することはよく知られている。昨年のような節電が必須であった夏には、このような エアコンによる電力需要への影響の考慮は必要不可欠である。一方で、夏季最高気温 の上昇は熱中症などによる健康被害をもたらす。このような暑さによる健康被害の防 止には、エアコンは必需品である。さて、節電と健康被害のどちらが大切なのか?ま た、節電と健康被害への対策の両立は可能であろうか?残念ながら現状では包括的な 答えを出すことはできないが、考える道筋の一部やモデルはできつつある。講演では 我々の研究グループが昨年度実施した、シミュレーションモデルによる対策実施によ るエネルギー消費削減効果、睡眠障害など健康被害に対するヒートアイランド対策効 果の定量的な検討結果と今後の課題などについて紹介する。
世 話 人
平尾雅彦(内線 27387)



第223回化学システム工学専攻公開セミナー(終了)
日  時:2012年5月11日(金) 11:00~12:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
THE SPIN AND THE MOLECULE
Cornerstones and new trends in molecular magnetism
講 演 者
Michel Verdaguer, Emeritus Professor
Université Pierre et Marie Curie, France
概  要
In current electronics and in molecular materials science, the electron is most often used for its charge and not for its spin. Molecular magnetism, relying on quantum chemistry and physics, is controlling better and better the spin dimension of the electron to synthesize new materials: ligand fields, exchange interactions, anisotropies, …. Serendipity is still at work and opens unexpected horizons but the strict control of the tiny (nano...), molecules on surfaces, the unique molecule and the complex (multifunctional systems) demands more and more rational approaches and highly efficient collaborations.
The lecture first points out cornerstones by pioneers including some of our own work then focus on recent developments and new trends and examines how it is possible to imply more systematically the molecular spin and its specificity in new science, reactivity, photonics, spintronics, biology or medicine.
世 話 人
山田淳夫(内線 27295)



第222回化学システム工学専攻公開セミナー(終了)
日  時:2012年5月14日(月) 13:00~15:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Introduction to Solid State Nuclear Magnetic Resonance
講 演 者
Dr. Hubert Koller
Institute of Physical Chemistry, University of Münster, Germany
概  要
This is an educational seminar on the basic principles of solid state nuclear magnetic resonance which is mainly dedicated to advanced students and interested materials scientists.
The seminar will present the three main interactions in solid state NMR on a theoretical (but not extensively mathematical) level with some examples: dipolar interaction, chemical shift interaction and quadrupolar interaction.
It is expected that the audience is familiar with some basic concepts of liquid state NMR, and some theoretical background in quantum mechanics (terms such as Schroedinger equation, Hamiltonian should have been heard of), although a deep knowledge of quantum mechanics is not expected.

固体NMRのエキスパートであるDr. Hubert Kollerに Educational Seminar をお願いしました。
興味のある方は是非ご参集下さい。
世 話 人
大久保達也(内線 27348)



第221回化学システム工学専攻公開セミナー(終了)
日  時:2012年4月10日(月) 17:00~18:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
2次電池の高性能化を目指したインターカレーション材料の開発
講 演 者
大久保 將史
産業技術総合研究所エネルギー技術研究部門 研究員
概  要
近年、省エネルギー・CO2排出削減が盛んに論じられ、特に、高効率自動車(電気自動車、プラグインハイブリッド自動車、ハイブリッド自動車)の実用化・普及は、非常に重要な社会ニーズとなっている。高効率自動車を開発するにあたって重要となるコンポーネントは、電力貯蔵を担う高性能2次電池である。
 我々は、高性能2次電池を実現することが可能な正極材料の開発を目指し、様々な電極材料のナノ構造制御を行い、電極材料におけるナノサイズ効果を系統的に解明した。また、既存の電極材料設計軸の延長線上に無い多孔性配位高分子に着目し、多彩な電極特性を見出した。本講演においては、電極特性へのナノサイズ効果、新規電極材料としてのシアノ架橋配位高分子について、最近の研究成果を報告する。
世 話 人
山田淳夫(内線 27295)



第220回化学システム工学専攻公開セミナー(終了)
日  時:2012年4月26日(木) 14:00~15:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
光触媒材料の表面/界面制御と機能
講 演 者
片山 正士
東京大学大学院工学系研究科化学システム工学専攻 特任准教授
概  要
Ti系を中心とした光触媒材料の機能や物性について、表面および界面制御の観点から紹介する。
単結晶やエピタキシャル薄膜を用いた基礎的モデルから、実用的な粉末系への展開について述べる。
世 話 人
堂免一成(内線 21148)



第218回化学システム工学専攻公開セミナー(終了)
日  時:2012年4月12日(木) 15:00~16:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
医薬品製造におけるプロセスシステム工学の可能性
講 演 者
杉山 弘和氏
(F. Hoffmann-La Roche Ltd., Pharma Technical Operations Biologics)
概  要
医薬品の生産プロセスでは、厳しさを増す品質基準への対応、複雑化するサプライチェーン の管理、生産性の更なる向上などが求められている。これらの取り組みにおいて、モデル化と 評価、最適化をコア技術とするプロセスシステム工学の果たすべき役割は大きい。
本セミナーでは、スイスの製薬会社ロシュのカイザーアウクスト注射剤新工場における継続的 改善活動のビジネスモデルと、マスバランス解析による収率向上などの実例を紹介しながら、 製薬産業におけるプロセスシステム工学の役割を考える。

講演者の紹介
 杉山氏は化学システム工学専攻修士課程を修了後、スイス連邦工科大学博士課程に留学し、 学位取得後はスイスの製薬メーカー、ロシュに入社し、製剤プロセスの生産管理を行っている。 ロシュはインフルエンザの特効薬のタミフルの開発製造メーカーとして有名。
世 話 人
平尾雅彦(内線 27387)



2011年度のセミナー

第219回化学システム工学専攻公開セミナー(終了)
日  時:2012年3月30日(金) 10:30~11:30
場  所:工学部5号館7階第3会議室

 
講演題目
Watching paint dry
講 演 者
Dr. Lucas Goehring,
     Max Planck Institute for Dynamics and Self-Organization
     Am Fassberg 17, Göttingen, D37077 Germany
概  要
Colloidal dispersions, such as those used in paints, ceramics, or in the production of photonic crystals, undergo a series of dramatic instabilities as they change from a liquid to a solid. A drying film may crystallize into beautiful artificial opals, or buckle, curl, crack, and deform into a shattered mess, all in response to capillary forces that may reach several atmospheres in pressure. Furthermore, depending on the initial conditions, and size of the film, the solid phase may be deposited entirely near the edges of the film (the so-called coffee-ring effect), or as an industrially desirable flat film. I will present here comprehensive (experimental and theoretical) efforts towards understanding how colloids dry, how stresses build up and are relieved, how paint cracks, and how to predict the final shape of a spilled splash of coffee or wine.
講演題目
Memories of colloidal suspensions and its visualization as desiccation crack patterns
講 演 者
Dr. Akio Nakahara
     College of Science and Technology, Nihon University
概  要
A densely packed colloidal suspension with plasticity, called paste, can remember the direction of vibration and flow it experienced. These memories in paste can be visualized by the morphology of desiccation crack patterns [1-2]. Recently, we find that attractive interactions between colloidal particles play important roles in memory effects, especially as for the memory of flow.
A paste made of charged colloidal particles cannot remember flow direction, because charged colloidal particles cannot form and maintain network structure under flow. If we add sodium chloride into such paste to screen the Coulombic repulsive interaction between colloidal particles, remaining inter-particle attractive interactions between colloidal particles make paste to remember flow direction in a form of elongated network structure under flow [3].

[1] A. Nakahara and Y. Matsuo, "Imprinting memory into paste and its visualization as crack patterns in drying process", J. Phys. Soc. Jpn. 74 (2005) 1362-1365.
http://dx.doi.org/10.1143/JPSJ.74.1362 (free of charge)
[2] A. Nakahara and Y. Matsuo, "Transition in the pattern of cracks resulting from memory effects in paste", Phys. Rev. E, 74 (2006) 045102(R).
http://dx.doi.org/10.1103/PhysRevE.74.045102
[3] Y. Matsuo and A. Nakahara, "Effect of interaction on the formation of memories in paste", J. Phys. Soc. Jpn. 81 (2012) 024801.
http://dx.doi.org/10.1143/JPSJ.81.024801 (free of charge)
世 話 人
稲澤 晋( inasawa@chemsys.t.u-tokyo.ac.jp )



第217回化学システム工学専攻公開セミナー(終了)
日  時:2012年3月15日(木) 16:00~17:30
場  所:工学部5号館6階第5輪講室(637号室)

 
講演題目
Towards Understanding Molecular Aggregation:
Cooperativity of Non-Bonded Interactions
講 演 者
Dr. G.Narahari Sastry
    Molecular Modeling Group
    Indian Institute of Chemical Technology
概  要
Non-covalent interactions control the three dimensional structure of macromolecules and the supramolecular assemblies. Our quest is to understand how a pair of non-covalent interactions mutually influences each other's strength, through computational and structural analyses. The extent of cooperativity among the non-covalent interactions is analyzed and its effect on controlling the 3D-structure. We examine the effect of cation-pi interactions on other non-bonded interactions, hydrogen bonded and aromatic clusters.

Representative publications:
a) Chem. Phys. Lett.,2010, 485, 235-242,; b) J. Phys. Chem. B., 2008, 112, 8863-8867, c) J. Phys. Chem. B., 2006, 110, 2479-2481, d) J. Phys. Chem. B., 2006, 110, 10206-10207; e) Phys. Chem. Chem. Phys., 2011, 13, 15211-15220; f) Proteins: Struct., Funct., Bioinf. , 2007, 67, 1179 -1184; g) Int. J. Biol. Macromol., 2011, 48, 540-552; h) J. Chem. Phys., 2010, 133, 164308.
世 話 人
山下晃一(内線 27228)



第216回化学システム工学専攻公開セミナー(中止)


第215回化学システム工学専攻公開セミナー(終了)
日  時:2012年2月29日(水) 15:00~16:00
場  所:工学部4号館1階43号室

 
講演題目
Artificial protein biomaterials for tissue regeneration and repair
講 演 者
Dr. Eileen Fong, Assistant Professor
School of Materials Science and Engineering, Nanyang Technological University, Singapore
概  要
Genetically engineered proteins are emerging as a new class of biomaterials in tissue engineering. Recombinant artificial proteins can be designed to possess physical and chemical properties that match the microenvironment of the tissue to be replaced in the body. Here we discuss various strategies to engineer artificial proteins for biomaterials in tissue regeneration and wound repair. In our laboratory, artificial protein biomaterials have been designed to mimic both the elasticity and biological properties of native skin tissue. We show that these artificial protein substrates can support the attachment and proliferation of human skin keratinocyte stem cells in vitro. Separately, we are interested to synthesize silver particles as wound treatment therapies. Using artificial proteins as templates, we show that silver particles can be synthesized under physiological conditions. In summary, artificial proteins show promise for use as biomaterials in regenerative medicine and tissue engineering.
※本セミナーはCMSI(東大医工薬連携GCOE)との共催になります.
世 話 人
鳴瀧彩絵(ayae@chemsys.t.u-tokyo.ac.jp)



第214回化学システム工学専攻公開セミナー(終了)
日  時:2011年12月9日(金) 16:00~17:30
場  所:工学部5号館6階 第5輪講室(637号室)

 
講演題目
電気化学系の大規模第一原理分子動力学計算を目指して
講 演 者
大脇 創 工学博士
日産自動車株式会社 総合研究所
概  要
リチウムイオン二次電池をはじめとする各種電気化学エネルギーデバイス開発の 国際的競争が激しさを増す中,電池用材料開発への計算科学のより積極的な適用 が求められる。電極-電解質界面での第一原理反応シミュレーションでは, 電気化学的条件の設定方法や,比較的分子量の大きい溶媒分子を扱う必要性に 起因する計算モデルの大規模化が大きな課題となる。
本講演では,それら課題の克服の可能性を,主にO(N) 第一原理計算法と, 最近提唱された有効遮蔽媒体(Effective Screening Medium; ESM)法に基づく 手法開発の観点から論じる。
世 話 人
山下晃一(内線27228)



第213回化学システム工学専攻公開セミナー(終了)
日  時:2011年10月19日(水) 16:00~17:00
場  所:工学部5号館5階 第2輪講室(541号室)

 
講演題目
日米の研究の差異について
講 演 者
淵上修三 氏
文部科学省政策科学技術研究所・科学技術専門調査員
技術マネージメント・精密プロセス技術分野コンサルタント
米国ミネソタ大学化学工学・材料科学科フェロー
概  要
1. Technology Development Difference US vs Japan
2. Precision Coating Challenge
Based on the personal experience in two excellent companies, Fuji Film and 3M, the different approaches in Japan and US will be discussed. We may have to learn how to innovate original technical ideas into new businesses more from them in order for Japan to grow continuously. Looking at precision coating industry, there are several technological challenges for us, the researchers in process fundamentals to address. Thin film coating is certainly one of key challenges and thick drying is another one. Thick drying and coating will be focused to discuss briefly.
世 話 人
山口由岐夫(内線27303)



第212回化学システム工学専攻公開セミナー(終了)
日  時:2011年10月19日(水) 15:00~16:00
場  所:工学部5号館5階 第2輪講室(541号室)

 
講演題目
Reacting Coating Flows: Instabilities in sol-gel coatings and photo-polymerization systems
講 演 者
Dr. Brian G. Higgins
Professor Emeritus University of Carlifornia / Davis,CA
WolframAlpha consultant/developer
概  要
In this talk I will discuss our work on sol-‐gel coatings, including new unpublished results on Hafnium Oxide films for anti‐reflective coatings. Sol‐gel coatings are an example of chemical reacting flows. Another example is photo-polymerization reactions. These flows can be subjected to flow instabilities related to surface tension gradients, the so-called Marangoni instability. I will discuss the basic phenomena underlying these instabilities, and show how they can be understood quantitatively using mathematical models with numerical simulation. However, the talk will be non-mathematical, and only a few key equations will be presented. The focus will be on the types of results one might see in experimental systems, and how one might address these instabilities.
世 話 人
山口由岐夫(内線27303)



第211回化学システム工学専攻公開セミナー(終了)
日  時:2011年11月18日(金) 14:00~15:00
場  所:工学部5号館2階 第6輪講室(233A号室)

 
講演題目
Solar fuels through Bio-inspired Chemistry
講 演 者
Dr. Erwin Reisner
University of Cambridge・University Lecturer
概  要
Natural photosynthesis serves as an inspiration for the development of sustainable fuel producing systems, which harvest and use electromagnetic energy to drive energetically uphill redox catalysis.1 Dye-sensitization of the semiconductor TiO2 allows for visible light absorption and charge separation,2 and the resulting conduction band (CB) electrons can in principle be used to generate electricity in a solar cell or for solar fuel production. However, fuel generation also requires the presence of a suitable catalyst: ruthenium-dye sensitized TiO2 nanoparticles can be modified with enzymes for proton reduction to H2,3,4 and the reduction of CO2 to CO.5 Remarkably, even a relatively simple and robust molecular cobalt complex containing diglyoxime ligands on dye-sensitized TiO2 can generate H2 gas upon irradiation from pH neutral buffered solution (Figure 1).6 Solar fuel producing hybrid systems and prospects for replacing enzymes with synthetic catalysts will be discussed.
世 話 人
堂免一成(内線21148)



第210回化学システム工学専攻公開セミナー(終了)
日  時:2011年6月23日(木) 16:00~17:00
場  所:工学部5号館3階 大会議室(337号室)

 
講演題目
Development and Delivery of Cancer-specific RNAi Therapeutics
講 演 者
Dr.Michael Goldberg
Massachusetts Institute of Technology, United States, July 2008 - Present Laboratory of Phillip A. Sharp Postdoctoral Fellow: developed cancer-specific RNAi therapeutics
概  要
MITのRobert Langer研究室で博士を取得後、同MITのPhillip A. Sharp研究室 で博士研究員として精力的にsiRNAのデリバリー技術の研究を行っている Goldberg 博士に講演して頂くセミナーを開催致します。 皆様のご参加をお待ちしております。
世 話 人
伊藤大知(taichi@m.u-tokyo.ac.jp)



第209回化学システム工学専攻公開セミナー(終了)
日  時:2011年6月23日(木) 13:00~14:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
機能性薄膜のナノ~ミクロな構造制御とその応用
     -環境負荷低減プロセスを目指して-
講 演 者
辻 佳子
東京大学大学院工学系研究科化学システム工学専攻 特任助教
概  要
資源を有効に使った地球に優しい機能性材料の研究と実用化は持続可能な社会の実現のために重要である。本講演では、環境負荷低減を目指した電子・情報デバイスやエネルギーデバイスに用いる機能性薄膜材料の構造制御の観点から、ドライプロセス、特にスパッタプロセスにおける無機結晶薄膜、またウエットプロセスにおける低分子有機半導体薄膜に関する研究について、基礎と応用の両面から紹介する。
世 話 人
大久保達也(内線27348)



第208回化学システム工学専攻公開セミナー(終了)
日  時:2011年6月15日(水) 15:00~16:00
場  所:工学部5号館3階談話室(341号室)

 
講演題目
MOFs & Zeolites in Chemical Industry
講 演 者
Dr. Ulrich Mueller
Senior Vice President – Executive Expert BASF SE Catalysis Research – Zeolite Catalysts 67056 Ludwigshafen, Germany
概  要
Since mid of last century industry researches zeolite materials for applications in ion exchange, refinery, petrochemistry, adsorption, chemical industry and more recently emission control, giving rise to an annual demand of more than 1.7 - 2 million metric tons per year in total [1 and ref. therein]. Before the global economic crisis the annual market estimate for synthetic zeolites reached about 2 billion USD [1].
In chemical industry approximately nine-out-of-ten processes utilize heterogeneous catalysts and the global catalyst market was about 15 – 20 billion USD contributing to a three orders of magnitude higher value of the worth of industrial products thus generated [1].
This contribution will outline some driving forces to implement zeolites as heterogeneous catalysts in chemical industry. Examples from alkylation, epoxidation, oximation, methane and methanol conversion will illustrate how structural and compositional properties of zeolitic materials influence processes and how they have already contributed to overall economical success. Furthermore, it is indicated how the need for changes in raw material basis (e.g. natural gas, coal, renewables) might stimulate future use of zeolites [1].
Networking between research centers organized worldwide between Japan, China and Europe will be presented as a strategic tool to arrive at higher efficiency and success rate in managing research projects.
In a related topic more recent industrial efforts to synthesize and use metal-organic frameworks will be addressed. Now for the first time MOFs supply ultimate porosity with absence of blocked volume in solid matter thus leading to world records in weight-specific surface area up to more than 10,000 m²/g, and due to this high porosity of these new compounds some fields in application might be overlapping with the ones where conventionally zeolites have been used for [2-6].
It will be outlined how zeolites and metal-organic frameworks can be used supplementarily and where metal-organic framework compositions might be in favor over state-of-the-art inorganic materials.
Report will be given on industrial experience from technical ton-scale production of MOF-materials and its use in gas storage and gas processing applications [7,8 and ref. therein]. Examples of the performance in sorption, mobile natural gas and hydrogen storage technology, and catalysis will be presented.
References
[1] B. Yilmaz, U. Mueller, Top. Catal. (2009) 52, 888-895.
[2] H. Li, M. Eddaoudi, M. O´Keefe, O.M. Yaghi, Nature, 402 (1999) 276 – 279.
[3] G. Férey, C. Mellot-Draznieks, C. Serre, F. Millange, J. Dutour, S. Surblé, I. Margiolaki, Science, 2005, Vol. 309, 2040-2042.
[4] R. Banerjee, A. Phan, B. Wang, C. Knobler, H. Furukawa, M. O´Keefe, O.M. Yaghi, Science, 2008, Vol. 319, p. 939
[5] F. Stallmach, S. Gröger, V. Künzel, J. Kärger, O.M. Yaghi, M. Hesse, U. Mueller, Angew. Chem. Int. Ed. 2006, 45, 2123
[6] R. Matsuda, R. Kitaura, S. Kitagawa, Y. Kubota, R. Belosludov, T. Kobayashi, H. Sakamoto, T. Chiba, M. Takata, Y. Kawazoe, Y. Mita, Nature, Vol. 436, 2005, 238
[7] U. Mueller, M. Schubert, F. Teich, H. Puetter, K. Schierle-Arndt, J. Pastré, J. Mater. Chem. 2006, 16, 626.
[8] U. Mueller, M.M. Schubert, O.M. Yaghi, Handbook of Heterogeneous Catalysis, 2nd ed, G. Ertl, H. Knözinger, F. Schüth, J. Weitkamp (Eds.), Wiley-VCH, 2008, Vol.1, p. 247-262.
世 話 人
大久保達也(内線27348)



2010年度のセミナー

第207回化学システム工学専攻公開セミナー(終了)
日  時:2010年11月22日(月) 16:30~18:30
場  所:工学部14号館4階会議室(429号室)

 
講演題目
Part I 「なぜ溶液または融液からのセラミックス直接作製プロセスを研究するのか?-材料と社会と自然環境をグローバルに考える-」
Part II 「プレゼンテーション、特に英語で発表するときのコツ」
講 演 者
吉村 昌弘 教授
東京工業大学名誉教授、台湾国立成功大学客座講座教授
概  要
Part I:
(1)生物のものづくりと人工のものづくり、類似点と相違点。
(2)物質合成と材料作製の違いは? セラミックスって何?
(3)セラミックスはなぜ粉体の成形・焼結で作られてきたのか?学術的?技術的?伝統的?
(4)粉体プロセスの長所と短所、ナノ粒子は問題解決の決め手か?学術から経済・環境まで考える。
(5)溶液法-ソフトケミストリーからソフトプロセスへ-
(6)融体プロセスによるナノ構造セラミックス。
溶液法によるCeO2, ZrO2, HApなどのナノ粒子、BaTiO3, SrTiO3, LiCoO2, CaWO4などの膜およびTiO2, CeO2, CaWO4, BaTiO3, カーボンのパターンなどの例について紹介する。さらに研究や教育のグローバル化についてもお話ししたい。
Part II:
演者が数十年掛かって見出した
(1)Japanese-Englishの問題点とその矯正法
(2)さらにインパクトのある発表(口頭&ポスター、さらに論文)にするためのコツ、
についてお話しします。
世 話 人
大久保達也(内線27348)



第206回化学システム工学専攻公開セミナー(終了)
日  時:2010年6月9日(水) 15:00~17:00
場  所:工学部5号館3階 談話室(341号室)

 
講演題目
Application of Synchrotron and Laser Methods to Combustion Chemistry
講 演 者
Dr.Craig A. Taatjes
Combustion Research Facility, Sandia National Laboratories, U.S.A.
概  要
Predictive simulation of combustion processes, the longstanding "end goal" of combustion science, requires understanding of turbulent fluid mechanics, complicated chemical kinetic networks, and the interactions between them. Although thousands of reactions may be required to comprehensively describe the chemistry of combustion, the detailed chemistry is especially important in a few areas, such as autoignition and pollutant formation. In these areas knowledge of branching fractions is often critical for understanding the significance of individual reactions. I will discuss recent work that applies laser methods and the powerful technique of tunable synchrotron photoionization mass spectrometry to study elementary reactions of importance for molecular weight growth (e.g., propargyl radical and vinyl radical reactions) and for autoignition (reactions of alkyl and substituted alkyl radicals with O2). I will also emphasize the key role that advanced theoretical kinetics plays in interpreting and extending experiment for complex reactions.
世 話 人
戸野倉賢一(内線22119)



第205回化学システム工学専攻公開セミナー(終了)
日  時:2010年5月31日(月) 14:00~16:00
場  所:工学部5号館6階第5輪講室(637号室)

 
講演題目
Progress and challenges in the physocal adsorption characterization of advanced nanoporous materials
講 演 者
Dr. Matthias Thommes
Quantachrome Corporation, U.S.A.
概  要
A comprehensive, structural characterization of novel porous materials has become more important than ever for the optimization of systems used in many important existing and potentially new applications. The most popular method to obtain surface area, pore size, pore size distribution and porosity information from powders and porous solids is gas adsorption. During recent years, major progress has been achieved in the understanding of the adsorption and phase behavior in ordered micro-and mesoporous materials with simple pore geometries. This has led to major advances in the structural characterization by physical adsorption, also because of the development and availability of advanced theoretical approaches based on statistical mechanics (e.g. density functional theory, molecular simulation). However, there are still open questions concerning the structural characterization of more complex porous systems. (e.g., micro-mesoporous zeolites, hierarchically structured porous materials, MOF materials). For instance, fluids adsorbed in hierarchically structured micro/mesoporous materials can exhibit very complex, but very interesting pore condensation and hysteresis behavior. A combination of phenomena such as delayed pore condensation, pore blocking/percolation and cavitation induced evaporation can be observed, which is reflected in characteristic types of adsorption hysteresis. Sorption hysteresis introduces of course a considerable complication for pore size analysis by physical adsorption, but if interpreted correctly, provides important information about the pore structure/network.
Indeed, a correct interpretation of adsorption isotherm data is key for obtaining reliable surface are, pore size and porosity information. We will address this topic also by discussing characteristic sorption isotherm data obtained on a variety of nanoporous materials (e.g., mesoporous zeolites, silica with hierarchical pore structure such as KLE and KLE/IL silica, ordered and disordered silica and titania materials, active carbons, ordered mesoporous carbons, hybrid porous materials including metal organic frameworks (MOFs)).
世 話 人
大久保達也(内線27348)



第204回化学システム工学専攻公開セミナー(終了)
日  時:2010年4月9日(金) 16:00~17:30
場  所:工学部5号館6階第5輪講室(637号室)

 
講演題目
Control of electron dynamics in molecular systems
講 演 者
R. de Vivie-Riedle教授
Department Chemie, Ludwig-Maximilians-Universität, München, Germany
概  要
With attosecond pulses direct access to electron dynamics has become possible. We focus on the control of chemical reactions by steering electronic wavepackets where the synchronization of the slower nuclear wavepacket motion with the fast electron dynamics is of critical importance. We developed an efficient approach, which exploits quantum dynamics and quantum chemistry in a new way to simultaneously describe the dynamics of nuclear and electron motion and allows for the treatment of multi-electron systems.
We tested our method first for the photodissociation of D2+ to check against more rigorous theories [1,2] as well as experiments [3] and achieved excellent agreement. The same approach was used for the laser induced dissociation of the CO+ and the control via electronic wavepacket dynamics in K2. In CO+ the directional emission of the ionic fragments is controllable via the carrier-envelope phase. These results compare well with recent experiments from the Kling group [4] and are encouraging for the prospects of electron control affecting molecular reactions. In K2 we could show how electron dynamics in bound molecular states can be used to achieve selective population transfer using the relative phase in a pulse sequence.
[1] J. Levesque, S. Chelkowski and A. Bandrauk J. Mod. Opt. 50, 497 (2003).
[2] X. M. Tong and C. D. Lin Phys. Rev. Lett. 98, 123002 (2007).
[3] M. F. Kling, C. Siedschlag, A. J. Verhoef, J. I. Khan, M. Schultze, T.Uphues, Y. Ni, M.
Uiberacker, M. Drescher, F. Krausz and M. J. J. Vrakking Science 312, 246 (2006).
[4] I. Znakovskaya, P. von den Hoff, S. Zherebtsov, A. Wirth, O. Herrwerth, M. J. J.
Vrakking, R. de Vivie-Riedle, and M. F. Kling Phys. Rev. Lett. 103, 103002 (2009).
世 話 人
山下晃一(内線27228)



 

2009年度のセミナー

第203回化学システム工学専攻公開セミナー(終了)
日  時:2010年2月5日(金) 16:00~17:30
場  所:工学部5号館3階談話室

 
講演題目
Theory of transition metal impurities in semiconductor and insulator hosts
講 演 者
Hannes Raebiger 博士
  横浜国立大学 物理学科 助教
概  要
In the first part of this talk, I will give an overview of density-functional theories to calculate defect formation enthalpies. Ideally, it would be desirable to carry out such calculations within self-interaction free total energy functionals, but in practice this is rarely possible. Instead, I will give a detailed account of both ʽpost-processorʼ corrections and simple non-local corrections to local-density approximations (LDA), which yield accurate thermochemical quantities at the cost of an LDA-calculation. This is followed by a description of the relevant thermodynamics in order to actually assess the defect abundancies together with induced carrier concentrations.
In the second part, I will describe the physics and chemical trends of transition metal impurities in an insulator host in terms of both a simple LCAO model and band-structure-corrected density-functional calculations [1], and show examples of oxide materials relevant in the design of photovoltaic cells and magnetic semiconductors. Thereafter, I will discuss the microscopic theory of charge regulation [2,3], which enables deep defects to exhibit multiple ʽcharged statesʼ labeled by different oxidation numbers. This homeostasis-like self-consistent charge-regulation enables tuning of both conductive and magnetic properties of semiconductor and insulator host materials. Finally, I use this theory of charge-regulation to describe the wavefunction mechanics, and spectral changes, of transition metalcomplexes in the same crystalline environment.
[1] H. Raebiger, S. Lany, and A. Zunger, Phys. Rev. B 79, 165202 (2009).
[2] H. Raebiger, S. Lany, and A. Zunger, Nature 453, 763 (2008).
[3] L. Pauling, J. Chem. Soc. 1461 (1948).
世 話 人
山下晃一(内線27228)



第202回化学システム工学専攻公開セミナー(終了)
日  時:2010年2月2日(火) 15:00~17:00
場  所:工学部14号館4階422講義室

 
講演題目
環境負荷低減とエネルギーセキュリティー向上のための機能性材料に関する研究
講 演 者
佐々木 一哉  工学博士
  東京大学大学院 工学系研究科 原子力国際専攻 特任助教
概  要
講演者がこれまでに実施してきた環境負荷低減とエネルギーセキュリティー向上に寄与する機能性材料に関する研究の状況を紹介をします。特に、電力社会の推進に寄与する固体酸化物燃料電池の低温化へのアプローチや、一次エネルギー創出のための核融合炉に使用されるトリチウム増殖材料の開発状況について説明いたします。
世 話 人
山田淳夫(内線27295)



第201回化学システム工学専攻公開セミナー(終了)
日  時:2010年1月8日(金) 15:00~17:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
機能性ナノ材料の合成とクリーンな環境・エネルギー技術の開発
講 演 者
周 豪慎  工学博士
  独立行政法人・産業技術総合研究所 エネルギー技術研究部門 エネルギー界面技術研究グループ グループ長
概  要
産総研エネルギー界面技術グループにおける、機能性ナノ構造材料の合成とそれを用いた光導波路型ガスセンサー、超撥水・超親水界面制御、太陽電池、蓄電池への展開を紹介致します。特に、最近注目されたポストリチウムイオン電池として、我々が開発したリチウム・銅二次電池と新型リチウム・空気電池も、詳しく説明致します。
世 話 人
山田淳夫(内線27295)



第200回化学システム工学専攻公開セミナー(終了)
日  時:2009年12月22日(火) 15:00~17:00
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Molecular simulations of adsorption and diffusion in zeolites and Metal Organic Frameworks
講 演 者
Thijs J.H. Vlugt 准教授
Process & Energy Laboratory, Delft University of Technology, The Netherlands
http://homepage.tudelft.nl/v9k6y
概  要
Zeolites are important materials in the petrochemical industry; they are used as catalysts and in separations. A detailed understanding of adsorption and diffusion at the molecular scale is important for an optimal use of a zeolite in a particular applications. Molecular simulations are an excellent tool to obtain such an understanding. In my presentation I will present several examples of this, in particular for the adsorption and diffusion of water and alcohols in hydrophobic zeolites. This information is important for the separation of water/alcohol mixtures in zeolite membranes. Also the adsorption of water in Cu-BTC metal organic framework is discussed.
世 話 人
大久保達也(内線27348)



第199回化学システム工学専攻公開セミナー(終了)
日  時:2008年11月30日(月) 15:00~16:30
場  所:工学部5号館 51号講義室

 
講 演 者
化学システム工学科/専攻 卒業生 8名
概  要
本セミナーでは、化学システム工学科/専攻を卒業し10 年を経た卒業生が、 化学/材料・デバイス、エネルギー、安全・安心、環境、システムという 様々な分野で 大学や研究所、企業や官庁といった立場から課題解決に 取り組んでいる姿を紹介する。 現在、学生は、古今稀に見る不況下で将来への不安を抱えながら研究活動・ 就職活動を 行っている。また化学システム工学の幅広さ故に、化学システム工学 とは何か、そこで 学ぶことで得られる強みは何か自問自答しながら日々 研究活動を行っていると思われる。 本セミナーでは、卒業当時、現在と同じような不況下で、研究活動・就職活動を 行っていた1999 年学部卒業、2001年修士課程修了生が、当時の状況を 振り返りながら、現在、化学システム工学での知識・経験を活かし多方面で 活躍している姿を見てもらいたい。 本セミナーを聴講し、卒業生と交流を深めることで、学生が将来の明るいキャリアを 確信するきっかけになれば幸いである。
世 話 人
菅原 彩絵(内線27368)



第198回化学システム工学専攻公開セミナー(終了)
日  時:2009年8月7日(金) 13:30~15:00
場  所:工学部2号館 機械会議室A31

 
講演題目
HELICAL CARBON NANOTUBES AND NANOCOMPOSITES:
MECHANICAL AND FLAME - RETARDANT PROPERTIES
講 演 者
Janos B.Nagy 教授
Chairman-Manager, NANOPART S.A.
概  要
Helical carbon nanotubes have been synthesized by CCVD decomposing acetylene at 700°C on various supported metal catalysts. They have been studied by high resolution TEM, electron diffraction, AFM... Using AFM, and determining the fundamental vibrations of a coiled CNT, it was possible to determine the weight of a single nanoparticle of ca. 1 femto - gram. In the nanocomposite materials the surface of interaction between the CNTs and the matrix is the most important para - meter. Flame - retardant properties can also be arrived at using CNTs in composite materials.
世 話 人
野田 優(内線27330)



第197回化学システム工学専攻公開セミナー(終了)
日  時:2009年6月18日(木) 16:00~17:30
場  所:工学部5号館3階大会議室(337号室)

 
講演題目
Hydroperoxide Intermediates in the Epoxidation of Propylene on Gold/Titanosilicate Catalysts
講 演 者
S. Ted Oyama 教授
Department of Chemical Engineering, Virginia Institute of Technology
概  要
Propylene oxide (PO) is an important commodity chemical and there has been great interest in its production by a direct route that does not produce by-products or coproducts. The oxidation using H2 and O2 on Au supported on titania and Ti-silicates has been shown to proceed with high selectivity and has been the object of much study. Catalysts consisting of nanoparticles of gold supported on a mesoporous Ti silicate (Ti-TUD) with pores of 13 nm were synthesized and used for the epoxidation of propylene with mixtures of H2 and O2. The role of gold is to produce hydrogen peroxide from H2 and O2, and that the role of Ti is to carry out the epoxidation reaction through the formation of a titanium hydroperoxo species. In situ studies with x-ray absorption near-edge structure (XANES) and ultraviolet-visible (UV-vis) spectroscopy were used to study adsorbed intermediates during reaction. UV-vis showed the presence of highly reactive adsorbed hydroperoxide species on Ti sites. Transient XANES experiments showed that the hydroperoxides reacted at the same rate as the overall reaction, indicating that they were true intermediates in the reaction. The use of a membrane reactor allowed the safe mixing of hydrogen and oxygen to well within the explosive region (40% each), and gave propylene conversions of 10% while maintaining selectivities at the 80% level.
世 話 人
山下晃一(内線27228)



 

2008年度のセミナー

第196回化学システム工学専攻公開セミナー
日  時:2008年12月11日(木) 15:00~17:00
場  所:工学部5号館3階大会議室

 
概  要

①15時~16時
講演題目: 「2次電池の現状と無機固体材料科学」
講演者:  山田淳夫氏 東京工業大学大学院総合理工学研究科

②16時~17時
講演題目: 「予測と設計のためのケモインフォマティックス」
講演者:  船津公人氏 東京大学大学院工学系研究科

世 話 人
山下晃一(内線27228)



第195回化学システム工学専攻公開セミナー(終了)
日  時:2008年12月3日(木) 15:00~16:30
場  所:工学部5号館3階談話室(341室)

 
講演題目
Solution processing of complex nano-materials; From molecules to materials
講 演 者
Gunnar Westin教授
Materials Chemistry, Angstrom Laboratory, Uppsala University, Sweden
http://www.mkem.uu.se/Personal/westin-gunnar/index.shtm
概  要

Solution based processes have gained much interest for the preparation of complex nano-structured materials. Benefits are found in the often direct and simple processing routes allowing for technological exploitation of the processes without the use of complex and size and shape limiting vacuum equipment needed for PVD and CVD. The solution chemical routes span a huge range of sub-disciplines that have been rapidly developed and more and more hybridized during the recent decade to produce very unique and high quality materials of various shapes and complexities. Here research on heterometallic precursor chemistry and solution based routes to complex nano-structured materials in different forms representing
different kinds of complex structuring and areas of uses will be presented;

・ Solution processing with heterometallic alkoxide precursors.
・ Er-doped wave-guides for Near IR amplifiers by use of single Er-ion heterometallic alkoxides.
・ Electroceramic thin films with a focus on perovskites.
・ Complex structure and composition large band-gap semiconductors.
・ Nano-structured metals and alloys.
・ Hard composites; WC-Co.
・ Metal in ceramic nano-composites.

世 話 人
堂免一成(内線21148)



第194回化学システム工学専攻公開セミナー(終了)
日  時:2008年11月21日(金) 15:00~16:30
場  所:工学部5号館641会議室

 
講演題目
Microstructure development in coating and drying of liquid films: Some challenges and opportunities
講 演 者
Brian Higgins教授
Department of Chemical Engineering and Materials Science University of California, Davis
概  要
塗布・乾燥におけるマイクロ構造形成
(詳細は以下を参照: 機能デバイスの作製には必須の基盤技術です)

Thin liquid films in which surface tension effects are ever-present are often an integral part in the manufacturing process f many technologically important products, such as batteries, medical diagnostic devices, organic light emitting diodes (OLEDS), organic photovoltaics and printable electronics. In this talk I will review some of the established methods for precision coating, highlight the key fluid mechanical issues of thin film coating, address the modeling of dynamic wetting, and discuss the myriad of instabilities that can plague a coating process. In particular, I will discuss the physics underlying interfacial instabilities that are driven either by gradients in interfacial tension or by gradients in capillary pressure. These instabilities can be manipulated during coating and drying to yield interesting microstructures for semiconductor polymers film applications. Examples of Marongoni instabilities that arise is spin coating and in the drying of colloidal films will be reviewed, as will the role of capillary pressure gradients in wetting transitions. Finally, I will discuss opportunities for microstructure development through photo-initiated polymerization of thin liquid films.
世 話 人
山口 由岐夫(内線27303)



第193回化学システム工学専攻公開セミナー(終了)
日  時:2008年11月20日(木)午後3時30分~午後5時
場  所:工学部5号館6階第5輪講室(637室)

 
講演題目
Mitigating Destruction from Large Fires: Overview of Research Collaborations in Japan
講 演 者
Samuel L. Manzello博士
Building and Fire Research Laboratory (BFRL),
National Institute of Standards and Technology (NIST)
概  要
The destruction from a single Wildland-Urban Interface (WUI) fire can be tremendous. Post-fire analysis suggests that spotting is the major source of structural ignition in WUI fires. Spot fires are new fires that propagate away from the main fire line due to lofted firebrands. Full scale laboratory experiments are being conducted to investigate the vulnerabilities of structures due to a firebrand attack while Dr. Manzello is in residence at the Building Research Institute in Japan. A summary of this project will be presented. Dr. Manzello also presents his research collaboration with the Center for Beter Living (CBL) in Japan.
世 話 人
土橋 律(内線27304)



第192回化学システム工学専攻公開セミナー(終了)
日  時:2008年7月25日(金)午後1時~午後3時
場  所:工学部5号館3階大会議室(337室)

 
講演題目
Progress in Chemical Kinetic Modeling for Surrogate Fuels
講 演 者
William J. Pitz 博士
Chemical Sciences Division
Lawrence Livermore National Laboratory
Livermore, CA 94551, USA
概  要
Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more
complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.
世 話 人
三好 明(内線27296)
越 光男



第191回化学システム工学専攻公開セミナー(終了)
日  時:2008年5月15日(木)午後3時30分~午後5時
場  所:工学部5号館3階大会議室(337室)

 
講演題目
オペレータの認知情報処理モデルに基づくプラントアラームシステムの設計と評価
講 演 者
野田 賢
奈良先端科学技術大学院大学情報科学研究科准教授
東京大学工学系研究科化学システム工学専攻客員准教授
概  要
プラントアラームシステムは、オペレータがプラントの異常を早期に検知し、正確な異常診断をするための重要なインタフェースの一つである。プラントアラームシステムの設計においては、人間とシステムの役割を明確にし、人間の情報処理能力の範囲内で両者を高度に協調させることが重要である。本セミナーでは、オペレータの異常診断過程を模擬するための認知情報処理モデルについて説明し、モデルに基づくプラントアラームシステムの設計・評価手法について紹介する。
世 話 人
平尾 雅彦(内線27387)



第190回化学システム工学専攻公開セミナー(終了)
日  時:2008年4月24日(月)午後4時30分~午後6時30分
場  所:工学部5号館2階6輪(233A号室)

 
講演題目
硫化物半導体ナノ粒子-構造選択的合成法-
講 演 者
金原 正幸
筑波大学大学院数理物質科学研究科化学専攻助教 寺西研究室
概  要
粒径に応じ紫外-赤外領域にバンドギャップを持つ有機配位子保護硫化物半導体ナノ粒子は、溶液として扱えるため有用な材料である。本講演では高発光性や異方性構造を有する種々の硫化物半導体ナノ粒子の液相合成について述べる。
世 話 人
堂免 一成 (内線21148)

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