THE STRUCTURE AND DYNAMICS OF ADSORBED MOLECULES IN MICROPOROUS SOLIDS - A COMPARISON BETWEEN EXPERIMENTS AND COMPUTER-SIMULATIONS

被引：25

作者：

CHEETHAM, AK

BULL, LM

机构：

[1] Materials Department, University of California, Santa Barbara, 93106, CA

来源：

CATALYSIS LETTERS | 1992年 / 13卷 / 03期

关键词：

ZEOLITES; MICROPOROUS SOLIDS; ADSORBED MOLECULES; COMPUTER SIMULATIONS; MOLECULAR DYNAMICS; MONTE-CARLO;

D O I：

10.1007/BF00770999

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：

A critical evaluation is made of the results of computer simulations of adsorbed molecules in microporous inorganic materials. Structural, thermochemical and dynamic data are compared with the corresponding experimental findings. The systems examined include inert gases and simple alkanes in zeolites Na-Y and silicalite, benzene and pyridine in Na-Y and K-L, respectively, and p-xylene in silicalite. Future developments in the area are also discussed.

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页码：267 / 275

页数：9

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