Analyzing adsorption characteristics of CO2, N2 and H2O in MCM-41 silica by molecular simulation

被引：31

作者：

Chang, Shing-Cheng ^{[1
]}

Chien, Shih-Yao ^{[1
]}

Chen, Chieh-Li ^{[2
]}

Chen, Cha'o-Kuang ^{[1
]}

机构：

[1] Natl Cheng Kung Univ, Dept Mech Engn, Tainan 70101, Taiwan

[2] Natl Cheng Kung Univ, Dept Aeronaut & Astronaut, Tainan 70101, Taiwan

来源：

APPLIED SURFACE SCIENCE | 2015年 / 331卷

关键词：

MCM-41; Water adsorption; Molecular simulation; CARBON-DIOXIDE; COMPUTER-SIMULATION; HETEROGENEITY; MIXTURES; METHANE; ETHANE; GASES;

D O I：

10.1016/j.apsusc.2015.01.084

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：

The adsorption characteristics of carbon dioxide, nitrogen and water molecules in MCM-41 mesoporous molecular sieve have been investigated by the molecular simulation. We evaluate the pressure-adsorption isotherms and adsorption density profiles under variant gas pressure, operating temperature and mesopore radius of MCM-41 by the grand canonical Monte Carlo simulation. According to the calculated adsorption energy distributions, the adsorption mechanisms of gas in MCM-41 are mainly divided into three types, namely "surface adsorption" on the pore wall, "multilayer adsorption" on the adsorbed gas molecules and "molecular self-aggregation" near the pore center. In addition, the adsorption characteristics of water molecules in MCM-41 are found to be quite different from those of carbon dioxide and nitrogen due to the hydrogen bonds effect. The results indicate that the MCM-41 is practicable in engineering application for the capture, storage, and re-use of water molecules, since it is temperature-sensitive and can achieve significant adsorption loadings within a small range of pressure values via the capillary condensation phenomena. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：225 / 233

页数：9

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