Grand Canonical Monte Carlo Method for Gas Adsorption and Separation

被引：21

作者：

Tylianakis, E. ^{[2
]}

Froudakis, G. E. ^{[1
]}

机构：

[1] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece

[2] Univ Crete, Dept Mat Sci & Technol, Iraklion 71409, Crete, Greece

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2009年 / 6卷 / 02期

关键词：

Grand Canonical Monte Carlo; GCMC; Gas Adsorption; Gas Separation; Gravimetric Uptake; Volumetric Uptake; Hydrogen; Carbon Dioxide; COF; MOF; Nanotubes; MOLECULAR-DYNAMICS SIMULATIONS; METAL-ORGANIC FRAMEWORKS; CARBON NANOTUBE BUNDLES; HYDROGEN ADSORPTION; MIXTURE ADSORPTION; COMPUTER-SIMULATION; STORAGE CAPACITY; BINARY-MIXTURES; GIBBS ENSEMBLE; H-2; STORAGE;

D O I：

10.1166/jctn.2009.1040

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The present review study gives an introduction to the Grand Canonical Monte Carlo technique as a tool to investigate gas adsorption and separation from a given framework structure. After a general description of the method and an analysis on some crucial details of the simulations a series of representative studies from the literature are presented together with their conclusions.

引用

页码：335 / 348

页数：14

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