SIMULATING THE ADSORPTION OF ALKANES IN ZEOLITES

被引：109

作者：

SMIT, B

SIEPMANN, JI

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

[2] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

SCIENCE | 1994年 / 264卷 / 5162期

关键词：

D O I：

10.1126/science.264.5162.1118

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several orders of magnitude more efficient than conventional methods that can be used to simulate the adsorption of long chain alkanes. The calculated heats of adsorption are found to be in excellent agreement with experimental data. The results show a surprising chain length dependence of the heats of adsorption. This dependence has a simple molecular explanation in terms of preferential siting of the long chain alkanes.

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页码：1118 / 1120

页数：3

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