Establishment and Application of Modeling Chemistry in Membrane Technology: Novel Design Method for Membrane Separation Systems

• Project/Area Number: 18686061
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Tohoku University
• Principal Investigator: TAKABA Hiromitsu Tohoku University, 大学院工学研究科, 准教授 (80302769)
• Project Period (FY): 2006 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥29,120,000 (Direct Cost: ¥22,400,000、Indirect Cost: ¥6,720,000); Fiscal Year 2008: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000); Fiscal Year 2007: ¥9,100,000 (Direct Cost: ¥7,000,000、Indirect Cost: ¥2,100,000); Fiscal Year 2006: ¥14,820,000 (Direct Cost: ¥11,400,000、Indirect Cost: ¥3,420,000)
• Keywords: 化学工学 / シミュレーション工学 / 膜設計 / ゼオライト膜 / 膜 / 膜分離 / 計算化学 / マツリスケールモデリング / グランドカノニカル分子動力学法 / 平均場ポテンシャル / 分離係数 / 膜分離法の階層化

Research Abstract

膜分離法の多様なニーズへの応用においては、要求される分離性能に見合った膜の選定や開発に加え、操作条件などの最適化などを行うことが必要であり、膜性能の理論的な推算法が必要不可欠である。ニーズの多様化に伴い、多成分系、反応分離などの機能付加分離など、複雑系での膜性能の推算法、が求められてきている。このような複雑系では、現象の"解析的な"モデル化が困難なことが多く、従来の膜性能推算法を適用することが困難な場合が多い。そこで本研究では、モデリングケミストリーに基づく、複雑系にも適用でき得る新しい膜性能の推算法を開発した。

Research Products

• [Journal Article] Accelerated computation of extremely 'slow' molecular diffusivity in nanopores (2008)
  • Author(s): Ryo Nagumo, Hiromitsu Takaba, Shin-ichi Nakao
  • Journal Title: Chem. Phys. Lett 458 Pages: 281-284
  • Peer Reviewed
• [Journal Article] Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction (2008)
  • Author(s): Hiromitsu Takaba, et al. (他12名)
  • Journal Title: Appl. Surf. Sci 254 Pages: 7955-7958
  • Peer Reviewed
• [Journal Article] Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction (2008)
  • Author(s): H. Takaba, et.al.
  • Journal Title: Appl. Surf Sci 254 Pages: 7955-7958
  • Peer Reviewed
• [Journal Article] Development of Overpotential Simulator for Polymer Electrolyte Fuel Cells and Application for Optimization of Cathode Structur (2008)
  • Author(s): T. Hattori, et.al.
  • Journal Title: Appl. Surf. Sci 254 Pages: 7929-7932
  • Peer Reviewed
• [Journal Article] Development of Porous Structure Simulator for Multi-Scale Simulation of Irregula r Prirtinc. Catalvctc (2008)
  • Author(s): M. Koyama, et.al.
  • Journal Title: Appl. Surf Sci 254 Pages: 7774-7776
  • Peer Reviewed
• [Journal Article] Accelerated computation of extremely 'slow' molecular diffusivity in nanopores (2008)
  • Author(s): Ryo Nagumo, et.al.
  • Journal Title: Chem. Phys. Lett 458 Pages: 281-284
  • Peer Reviewed
• [Journal Article] High-Accuracy Estimation of 'Slow' Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature (2008)
  • Author(s): Ryo Nagumo, et. al.
  • Journal Title: J. Phys. Chem. C 112 Pages: 2805-2811
  • Peer Reviewed
• [Journal Article] A Methodology to Estimate Transport Diffusivities in 'Single-file' Permeation through Zeolite Membranes Using Molecular Simulations (2007)
  • Author(s): Ryo Nagumo, Hiromitsu Takaba, and Shin-ichi Nakao
  • Journal Title: J. Chem. Eng. Jpn. 40 Pages: 1045-1055
  • NAID: 130000019081
  • Peer Reviewed
• [Journal Article] Molecular Simulation of Pressure-driven Fluid Flow in Nanoporous Membranes (2007)
  • Author(s): Hiromitsu Takaba, Yasushi Onumata and Shin-ichi Nakao
  • Journal Title: J. Chem. Phys 127 Pages: 54073-54073
  • Peer Reviewed
• [Journal Article] A Combinatorial Dynamic Monte Carlo Approach to Finding a Suitable Zeolite Membrane Structure for CO2/N2 Separation (2007)
  • Author(s): Yudai Ohta, Hiromitsu Takaba and Shin-ichi Nakao
  • Journal Title: Microporous and Mesoporous Materials 101 Pages: 319-323
  • Peer Reviewed
• [Journal Article] 液相系膜分離における計算化学の応用展開 (2007)
  • Author(s): 高羽洋充, 坪井秀行, 古山通久, 畠山望, 遠藤明, 久保百司, Carlos Del Carpio, 宮本 明
  • Journal Title: 膜 32 Pages: 80-88
  • NAID: 10018865788
• [Journal Article] Molecular Simulation of Pressure-driven Fluid Flow in Nanoporous Membranes (2007)
  • Author(s): H. Takaba, et. al.
  • Journal Title: J. Chem. Phys. 127
  • Peer Reviewed
• [Journal Article] A Combinatorial Dynamic Monte Carlo Approach to Finding a Suitable Zeolite Membrane Structure for CO_2/N_2 Separation (2007)
  • Author(s): Y. Ohta, et. al.
  • Journal Title: Microporous and Mesoporous Materials 101 Pages: 319-323
  • Peer Reviewed
• [Journal Article] A Methodology to Estimate Transport Diffusivities in 'Single-file' Permeation through Zeolite Membranes Using Molecular Simulations (2007)
  • Author(s): Ryo Nagumo, et. al.
  • Journal Title: J. Chem. Eng. Jpn. 40 Pages: 1045-1055
  • Peer Reviewed
• [Journal Article] Development of Pressure Controlled Grand Canonical Ensemble Monte Carlo for Efficient Estimation of Solubility in Polymer (2006)
  • Author(s): Hiromitsu Takaba, Hideki Hayashi and Shin-ichi Nakao
  • Journal Title: Kagaku Kogaku Ronbunsyu 32 Pages: 31-38
  • NAID: 130000018583
  • Peer Reviewed
• [Journal Article] Modeling of Methane Permeation through a Defect Region in Zeolite Membranes (2006)
  • Author(s): Hiromitsu Takaba, Atsushi Yamamoto and Shin-ichi Nakao
  • Journal Title: Desalination 192 Pages: 82-90
  • Peer Reviewed
• [Journal Article] Computational Chemistry for Industrial Innovation (2006)
  • Author(s): P.Selvam et al.
  • Journal Title: Reviews in Chemical Engineering 22・6 Pages: 377-470
• [Journal Article] Modeling of Methane Permeation through a Defect Region in Zeolite Membranes (2006)
  • Author(s): H.Takaba et al.
  • Journal Title: Desalination 192・1-3 Pages: 82-90
• [Journal Article] Development of Pressure Controlled Grand Canonical Ensemble Monte Carlo for Efficient Estimation of Solubility in Polymer (2006)
  • Author(s): H.Takaba et al.
  • Journal Title: Kagaku Kogaku Ronbunsyu 32・1 Pages: 31-38
  • NAID: 130000018583
• [Presentation] Development of Novel Molecular Modeling Technique for Membrane Fouling in Water Treatments (2008)
  • Author(s): 高羽洋充, 他7名
  • Organizer: 膜国際会議(ICOM2008)
  • Place of Presentation: ホノルル, 米国
  • Year and Date: 2008-07-13
• [Presentation] Development of Novel Molecular Modeling Technique for Membrane Fouling. In Water Treatments (2008)
  • Author(s): 高羽洋充ら
  • Organizer: 膜国際会議(ICOM2008)
  • Place of Presentation: 米国(ホノルル)
  • Year and Date: 2008-07-13
• [Presentation] タンパク質の相互作用解析へのマルチスケール計算化学の応用 (2007)
  • Author(s): 高羽 洋充, ら
  • Organizer: 第7回日本蛋白質科学会年会
  • Place of Presentation: 仙台国際センター
  • Year and Date: 2007-05-26
• [Presentation] 荷電膜におけるイオン阻止挙動の分子シミュレーション (2006)
  • Author(s): 高羽洋充, 佐藤実来, 河村光隆, 中尾真一, 宮本明
  • Organizer: 膜シンポジウム2006
  • Place of Presentation: 京都
  • Year and Date: 2006-11-22
• [Presentation] Design of Novel Porous Membranes for High Efficient CO2/N2 Separation Using Combinatorial Simulation Technique (2006)
  • Author(s): Hiromitsu Takaba, Yudai Ohta and Shin-ichi Nakao
  • Organizer: AIChE Annual Meeting 2006
  • Place of Presentation: San Francisco, CA
  • Year and Date: 2006-11-16
• [Book] ラボレベル・研究初期で必要となる発光素子、発光デバイス開発のための基礎技術・装置・測定、評価法(分担執筆) (2008)
  • Author(s): 高羽洋充
  • Publisher: シーエムシー出版
• [Book] 表面分析技術選書 計算シミュレーションと分析データ解析 (2007)
  • Author(s): 高羽洋充, (分担執筆)他19名
  • Publisher: 丸善株式会社
• [Book] 表面分析技術選書 計算シミュレーションと分析データ解析(分担執筆) (2007)
  • Author(s): 高羽洋充
  • Publisher: 丸善株式会社
• [Book] 膜学実験法人口膜編 (2006)
  • Author(s): 高羽洋充, (分担執筆)他26名
  • Publisher: CD出版、日本膜学会編
• [Book] 化学工学における分子シミュレーションの活用-基礎と応用-第4章「膜分離への応用」, 第5章「触媒工学への応用」, 分離技術シリーズ8 (2006)
  • Author(s): 高羽洋充, (分担執筆)他13名
  • Publisher: 分離技術会
• [Book] 化学工学における分子シミュレーションの活用 -基礎と応用-(分担執筆、4章、5章) (2006)
  • Author(s): 高羽洋充
  • Total Pages: 138
  • Publisher: 分離技術会
• [Remarks] 分離技術会のホームページ
  • URL: http://www.sspej.gr.jp/
• [Remarks] 研究室ホームページ
  • URL: http://www.aki.che.tohoku.ac.jp/index-j.html
• [Patent(Industrial Property Rights)] 分離膜のシミュレーション方法、シミュレーション装置、プログラムおよび該プログラムを記録したコンピュータ読み取り可能な記憶媒体ならびに分離膜 (2006)
  • Inventor(s): 高羽洋充, 中尾真一, 余語克則, 山田興一
  • Industrial Property Rights Holder: 高羽洋充, 中尾真一, 余語克則, 山田興一
  • Patent Publication Number: 2007-319808
  • Filing Date: 2006-06-01