COMPUTER-SIMULATION STUDY OF METHANE IN SILICALITE

被引：32
作者：
SMIRNOV, KS
机构：
[1] Institute of Physics, St. Petersburg State University, St. Petersburg
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 03期
关键词：
D O I：
10.1016/0009-2614(94)01030-7
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：
Characteristics of methane in silicalite were studied by a molecular dynamics technique. The model used takes all degrees of freedom of adsorbate molecules into account, while the zeolite framework was either rigid or flexible. The calculated heat of adsorption, diffusion coefficient, and spectral characteristics of the adsorbate are compared to experimental and previous theoretical data.
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页码：250 / 256
页数：7
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