Grand canonical Monte Carlo simulations of adsorption of polar and nonpolar molecules in NaY zeolite

被引：54

作者：

Pellenq, RJM

Tavitian, B

Espinat, D

Fuchs, AH

机构：

[1] UNIV PARIS 11,URA CNRS 1104,LAB CHIM PHYS MAT AMORPHES,F-91405 ORSAY,FRANCE

[2] INST FRANCAIS PETR,DEPT PHYS CHIM APPLIQUEE & ANAL,F-92506 RUEIL MALMAISON,FRANCE

来源：

LANGMUIR | 1996年 / 12卷 / 20期

关键词：

D O I：

10.1021/la9600356

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work, we report grand canonical Monte Carlo (GCMC) simulations of adsorption of polar and nonpolar molecules such as xenon, methane, and p- and m-xylene in the NaY zeolite at different temperatures. The adsorption isotherms as well as the curves giving the evolution of the isosteric heat with coverage have been calculated and compared to their experimental counter;parts and to other simulation results when available. This work is based on a new adsorbate-zeolite potential function. In the particular case of adsorption of xylene isomers, we also report a detailed structural analysis of the sorbed phases.

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收藏

页码：4768 / 4783

页数：16

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