Simulating the adsorption of binary and ternary mixtures of linear, branched, and cyclic alkanes in zeolites

被引：22

作者：

Fox, JP ^{[1
]}

Bates, SP ^{[1
]}

机构：

[1] Univ Edinburgh, Sch Phys, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 44期

关键词：

D O I：

10.1021/jp0491212

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：

Monte Carlo simulations are used to predict the adsorption isotherms at 300 and 600 K for binary and ternary mixtures of linear, branched, and cyclic alkanes in silicalite-1, AlPO4-5, and the recently synthesized ITQ-22. The theoretical binary and ternary adsorption isotherms predicted by Ideal Adsorption Solution Theory (IAST) agree well with the simulated isotherms. Increasing the temperature altered the adsorption hierarchy, with the adsorption of cyclic molecules increasing as the linear and, to a greater extent, branched molecules decreased. A microscopic analysis of the adsorption locations and molecular conformations provides an explanation for the change in the selectivity of adsorption with temperature.

引用

页码：17136 / 17142

页数：7

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