Studies on Membrane Permeation Mechanisms and Molecular Design of Inorganic Membranes by Using Molecular Simulations and Quantum Chemical Calculations
利用分子模拟和量子化学计算研究无机膜的膜渗透机理和分子设计
基本信息
- 批准号:11450291
- 负责人:
- 金额:$ 7.49万
- 依托单位:
- 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:
- 关键词:
项目摘要
The objectives of the present work are twofold : molecular simulation studies on gas permeation mechanisms through inorganic membranes and studies on surface modification method by using ab initio quantum chemical calculations, toward molecular design of inorganic membranes.1. In molecular simulations, three carbon membranes different in pore shape (diamond, zigzag, and smooth slit types) were proposed as model membranes and the permeation of methane/ethane mixtures were calculated. Followings are important results : (1) Molecular permeation and separation mechanisms of gases may be explained by three factors : selective adsorption, relative diffusion resistance in pores, and relative permeation resistance at the inlet and outlet of membranes.(2) For the diamond and zigzag shape membranes, the diffusion resistance and the outlet resistance are predominant while only the outlet resistance is predominant for the slit-shaped membrane.(3) The membrane structure that enhances the permeation … More rate of molecules strongly adsorbed may be the best. Furthermore, some programs for permeation of flexible molecules have been developed and simulations of permeation of butane isomers through a zeolite membrane have been carried out ; however, they are found to take a lot of computation time. Therefore, we have taken efforts to rewrite the programs for parallel processing, with expecting to have a new parallel computing system.2. A strategy for modification of surface atoms has been proposed by means of ab initio quantum chemical calculations : i.e. selecting a candidate atom so as to enhance the factors of stabilization energy between a molecule and the surface (a cluster). The intermolecular interaction between NH_3-TiO_2 was found to be large and to be classified into chemical adsorption without modification. For the CO_2-MgO and CO_2-TiO_2 systems, the intermolecular potentials were found to be physical adsorption and the largest contribution for the stabilization was the charge transfer from the surface atoms to a CO_2 molecule. Therefore, Ca atoms, which have smaller electronegativity than Mg and Ti atoms, were selected to enhance the charge-transfer, which resulted in the increase in adsorption energy of CO_2 as the selection rule predicted. In the case when the molecular polarization is the major factor for the interaction, we can choose softer atoms than the original surface atoms, though the sensitivity of the polarization term on the intermolecular stabilization seems to be weak, suggested by our recent calculations. Less
本论文的主要工作有两个方面:无机膜气体渗透机理的分子模拟研究和无机膜表面改性方法的量子化学从头计算研究,以实现无机膜的分子设计.在分子模拟中,提出了三种不同孔形状的碳膜(菱形,锯齿形,光滑狭缝型)作为模型膜和甲烷/乙烷混合物的渗透计算。(1)气体分子渗透分离机理可以用三个因素来解释:选择性吸附、孔内相对扩散阻力和膜进出口相对渗透阻力。(2)对于菱形和锯齿形膜,扩散阻力和出口阻力占主导地位,而对于狭缝形膜,仅出口阻力占主导地位。(3)增强渗透的膜结构 ...更多信息 强吸附的分子的速率可能是最好的。此外,一些程序的柔性分子的渗透已经开发和模拟丁烷异构体通过沸石膜的渗透已经进行,但是,他们被发现需要大量的计算时间。因此,我们一直在努力重写并行处理程序,期望有一个新的并行计算系统.通过量子化学从头计算,提出了一种表面原子修饰的策略:即选择一个候选原子,以提高分子与表面(团簇)之间的稳定能因子。NH_3-TiO_2间的分子间相互作用较大,属于化学吸附。对于CO_2-MgO和CO_2-TiO_2体系,分子间作用势主要是物理吸附,对稳定化的贡献最大的是表面原子向CO_2分子的电荷转移。因此,选择电负性比Mg和Ti小的Ca原子来增强电荷转移,导致CO_2的吸附能增加,这与选择规则的预测一致。在分子极化是相互作用的主要因素的情况下,我们可以选择比原始表面原子更软的原子,尽管我们最近的计算表明极化项对分子间稳定性的敏感性似乎很弱。少
项目成果
期刊论文数量(36)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Hideaki Takahashi: "Chemical Modification of MgO (001) Surface by Utilizing Energy Decomposition Analyses for the Purpose of CO_2 Adsorption"Bulletin Chemical Society Japan. 73. 315-319 (2000)
Hideaki Takahashi:“利用能量分解分析对 MgO (001) 表面进行化学改性以实现 CO_2 吸附”日本化学会通报。
- DOI:
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- 影响因子:0
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- 通讯作者:
Shin-ichi Furukawa: "Nonequilibrium MD Studies on Gas Permeation through Carbon Membranes with Belt-like Heterogeneous Surface"Journal of Chemical Engineering of Japan. 32. 223-228 (1999)
Shin-ichi Furukawa:“带状异质表面碳膜气体渗透的非平衡MD研究”日本化学工程学报。
- DOI:
- 发表时间:
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- 影响因子:0
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Shin-ichi Furukawa: "Non-equilibrium Molecular Dynamics Simulation Studies on Gas Permeation through Carbon Membranes with Different Pore Shape Composed of Micro-graphite Crystallites"Journal of Membrane Science. 178. 107-119 (2000)
Shin-ichi Furukawa:“微石墨微晶组成的不同孔形状碳膜气体渗透的非平衡分子动力学模拟研究”膜科学杂志。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Hideaki Takahashi: "Chemical Modification of MgO(001) Surface by Utilizing Energy Decomposition Analyses for the Purpose of CO_2 Adsorption"Bulletin of Chemical Society of Japan. 73. 315-319 (2000)
Hideaki Takahashi:“利用能量分解分析对 MgO(001) 表面进行化学改性以实现 CO_2 吸附”日本化学会会刊。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
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- 通讯作者:
Tomoshige Nitta: "Simulation Performance of a Non-Equilibrium Molecular Dynamics Method using Density Difference as Driving Force"Molecular Simulation. 25. 197-208 (2000)
Tomoshige Nitta:“以密度差为驱动力的非平衡分子动力学方法的模拟性能”分子模拟。
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NITTA Tomoshige其他文献
NITTA Tomoshige的其他文献
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{{ truncateString('NITTA Tomoshige', 18)}}的其他基金
A quantum chemical approach to the study of a novel reaction path and its control in the supercritical water
研究超临界水中新型反应路径及其控制的量子化学方法
- 批准号:
15360422 - 财政年份:2003
- 资助金额:
$ 7.49万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
hybrid Quantum Chemical Studies for the Reaction Mechanism and the Control of Chemical Processes in the Supercritical Water
超临界水中反应机理和化学过程控制的混合量子化学研究
- 批准号:
13450327 - 财政年份:2001
- 资助金额:
$ 7.49万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Molecular Simulation Studies on Membrane Permeation and Molecular Design of Membranes
膜渗透的分子模拟研究和膜的分子设计
- 批准号:
09450286 - 财政年份:1997
- 资助金额:
$ 7.49万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Studies of Adsorption Characteristics in Supercritical Fluids by FTIR and Spectroscopic Measurements
通过 FTIR 和光谱测量研究超临界流体的吸附特性
- 批准号:
07650896 - 财政年份:1995
- 资助金额:
$ 7.49万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
A Study of Chromatographic Resolution of Enantiomers: Solvent Characteristics of Supercritical Fluid and Liquefied Gas
对映体的色谱分离研究:超临界流体和液化气的溶剂特性
- 批准号:
62550696 - 财政年份:1987
- 资助金额:
$ 7.49万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
相似海外基金
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碳膜物理老化的认识与预防
- 批准号:
1917747 - 财政年份:2019
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Application of robust carbon membrane technology to water reuse
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Development of Small-scale and On-site Water Treatment System Using Activated Carbon Membrane
使用活性炭膜的小型现场水处理系统的开发
- 批准号:
10555190 - 财政年份:1998
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$ 7.49万 - 项目类别:
Grant-in-Aid for Scientific Research (B)