Study on Design Methodology for Inorganic Separation Membranes by Newly Developed Molecular Simulation Method

新发展的分子模拟方法研究无机分离膜的设计方法

• 批准号: 11555197
• 负责人: TAKABA Hiromitsu
• 金额: $ 8.9万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 1999
• 资助国家: 日本
• 起止时间: 1999 至 2000
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-11555197/
• 关键词: inorganic membrane; molecular simulation; zeolite membrane; silica membrane; gas separation; material design; 分離膜; 透過理論; 分子動力学法; モンテカルロ法; 透過係数

Several novel molecular simulation techniques were developed and investigated in this study. These simulation techniques, namely, a grand canonical ensemble molecular dynamics, a non-equilibrium Monte Carlo, a non-equilibrium meso-scale Monte Carlo and a combination method of molecular simulation techniques with the permeation theory, has been successfully demonstrated to reproduce the experimental observation on the zeolite and silica membranes. These developed methods can be expected to give the methodology possible of the material design of novel inorganic membranes from the atomistic scale.

本研究开发和研究了几种新的分子模拟技术。这些模拟技术，即宏正则系综分子动力学、非平衡蒙特卡罗、非平衡介观蒙特卡罗以及分子模拟技术与渗透理论相结合的方法，已经成功地再现了沸石和二氧化硅膜的实验观察。这些发展的方法有望从原子尺度上为新型无机膜的材料设计提供方法学上的可能。

项目成果

Ryo Nagumo, Hiromitsu Takaba et al.: "Estimation of Inorganic Gas Permeability through an MFI-type Silicalite Membrane by a Molecular Simulation Technique combined withPermeation Theory"Microporous and Mesoporous Materials. 48. 247 (2001)

Ryo Nagumo、Hiromitsu Takaba 等人：“通过分子模拟技术结合渗透理论估计通过 MFI 型硅沸石膜的无机气体渗透率”微孔和介孔材料。

Ryo Nagumo, Hiromitsu Takaba, Shigejirou Suzuki, and Shin-ichi Nakao: "Estimation of Inorganic Gas Permeability through an MFI-type Silicalite Membrane by a Molecular Simulation Technique combined with Permeation Theory"Microporous and Mesoporous Material

Ryo Nagumo、Hiromitsu Takaba、Shigejirou Suzuki 和 Shin-ichi Nakao：“通过分子模拟技术结合渗透理论估算 MFI 型硅沸石膜的无机气体渗透率”微孔和介孔材料

K. Mizukami, H. Takaba, Y. Kobayashi, Y. Oumi, R. V. Belosludov, S. Takami, M. Kubo, A. Miyamoto: "Molecular Dynamics Calculations of C02/N-2 Mixture through the NaY Type Zeolite Membrane"J. Membrane Sci.. 188. 21-28 (2001)

K. Mizukami、H. Takaba、Y. Kobayashi、Y. Oumi、R. V. Belosludov、S. Takami、M. Kubo、A. Miyamoto：“通过 NaY 型沸石膜的 C02/N-2 混合物的分子动力学计算”J

Hiromitsu Takaba, Akio Koyama et al.: "Dual Ensemble Monte Carlo Simulation of Pervaporation of an Ethanol/Water Binary Mixture in Silicalite Membrane Based on a Lennard-Jones Interaction Model"J. Phys. Chem. B.. 104. 6353-6359 (2000)

Hiromittsu Takaba、Akio Koyama 等人：“基于 Lennard-Jones 相互作用模型的硅质岩膜中乙醇/水二元混合物渗透蒸发的双系综蒙特卡罗模拟”J。

K.Mizukami, H.Takaba, et al.: "Molecular Dynamics Calculations of CO2/N-2 Mixture through the NaY Type Zeolite Membrane"J. Membrane Sci.. 188. 21-28 (2001)

K.Mizukami、H.Takaba 等：“通过 NaY 型沸石膜的 CO2/N-2 混合物的分子动力学计算”J。