Modified Monte Carlo simulation of adsorption in a spatially inhomogeneous porous system

被引：0

作者：

Sizov, V. V. ^{[1
]}

机构：

[1] St Petersburg State Univ, St Petersburg, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 2006年 / 80卷 / 06期

关键词：

D O I：

10.1134/S003602440606029X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A modified Monte Carlo method in conjunction with the canonical and grand canonical ensembles is proposed for simulating adsorption in spatially inhomogeneous porous systems. Unlike the traditional Monte Carlo simulation in terms of the grand canonical ensemble, the simulation for the regions of pore space having no direct communication with the bulk phase is performed in local conditions of the canonical ensemble.

引用

页码：1002 / 1003

页数：2

共 7 条

[1] Non-equilibrium molecular dynamics for simulating permeation of gas mixtures through nanoporous carbon membranes
Furukawa, S
Shigeta, T
Nitta, T
[J]. JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, 1996, 29 (04) : 725 - 728
[2] DIFFUSION IN LENNARD-JONES FLUIDS USING DUAL CONTROL-VOLUME GRAND-CANONICAL MOLECULAR-DYNAMICS SIMULATION (DCV-GCMD)
HEFFELFINGER, GS
VANSWOL, F
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (10) : 7548 - 7552
[3] Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques
Kobayashi, Y
Takami, S
Kubo, M
Miyamoto, A
[J]. FLUID PHASE EQUILIBRIA, 2002, 194 : 319 - 326
[4] Development of dual ensemble Monte Carlo program and its application to the CO2/N2 separation
Kobayashi, Y
Mizukami, K
Oumi, Y
Takaba, H
Kubo, M
Teraishi, K
Miyamoto, A
[J]. MOLECULAR SIMULATION, 2000, 25 (3-4) : 187 - 196
[5] QURKE N, 1996, MOL SIMULAT, V16, P193
[6] Sizov VV, 2005, RUSS J PHYS CHEM+, V79, P97
[7] Direct molecular simulation of gradient-driven diffusion
Thompson, AP
Ford, DM
Heffelfinger, GS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (15) : 6406 - 6414

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