Development of a transferable guest-host force field for adsorption of hydrocarbons in zeolites. II. Prediction of alkenes adsorption and alkane/alkene selectivity in silicalite

被引：55

作者：

Pascual, P

Ungerer, P

Tavitian, B

Boutin, A

机构：

[1] Univ Paris 11, CNRS, Chim Phys Lab, F-91405 Orsay, France

[2] Inst Francais Petr, F-92852 Rueil Malmaison, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 01期

关键词：

D O I：

10.1021/jp0358634

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：

Alkene pure components and alkane/alkene binary mixtures adsorption isotherms are computed by grand canonical Monte Carlo simulations. The anisotropic united atom potential optimized from experimental isotherms of butane in silicalite is used without further adjustement to predict the behavior of alkane and alkene molecules in silicalite. Simulated results are in good agreement with available experimental data. Selectivity of silicalite toward alkane/alkene mixtures is driven by enthalpic effects at low coverage and by entropic effects at saturation. An interesting reversal of ethane/ethene selectivity with temperature is predicted.

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页码：393 / 398

页数：6

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