Adsorption and diffusion of alkanes in mordenite

被引：6
|
作者：
Chen Yu-Ping [1 ]
Lue Ling-Hong [1 ]
Shao Qing [1 ]
Huang Liang-Liang [1 ]
Lu Xiao-Hua [1 ]
机构：
[1] Nanjing Univ Chem Technol, Coll Chem & Chem Engn, Nanjing 210009, Peoples R China
来源：
ACTA PHYSICO-CHIMICA SINICA | 2007年 / 23卷 / 06期
关键词：
alkanes; zeolite; adsorption; diffusion; molecular simulation;
D O I：
10.3866/PKU.WHXB20070621
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：
Grand Canonical Monte Carlo(GCMC) and molecular dynamics (MD) techniques were employed to simulate the adsorption and diffusion properties in mordenite (MOR) zeolites. By the GCMC, the adsorption of methane, ethane, propane, and butane in MOR zeolites at 300 K,330 K was studied. The results indicated that the adsorbed amounts decreased with increasing temperature and the order of saturated adsorption amounts was methane>ethane> propane >butane. Adsorption diagrams of binary alkanes mixtures were simulated by MD and calculated by ideal adsorption solution theory (IAST). The calculated results were in agreement with the simulated results. Finally, the diffusion properties of ethane and propane in MOR zeolites were studied by molecular dynamics. The results showed that the diffusion coefficients were different in different directions and the biggest diffusion coefficients in z direction.
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收藏
页码：905 / 910
页数：6
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