Adsorption of linear alkanes in zeolite ferrierite from molecular simulations

被引：7
|
作者：
Pascual, P
Boutin, A
Ungerer, P
Tavitian, B
Fuchs, AH
机构：
[1] Univ Paris 11, CNRS, UMR 8000, Chim Phys Lab, F-91405 Orsay, France
[2] Inst Francais Petr, F-92852 Rueil Malmaison, France
来源：
MOLECULAR SIMULATION | 2004年 / 30卷 / 09期
关键词：
adsorption; molecular simulations; zeolite; anisotropic united atom;
D O I：
10.1080/08927020410001717281
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：
The adsorption of linear alkanes in zeolite ferrierite is investigated using a recently developed forcefield based on the anisotropic united atom potential scheme. The simulation model is able to reproduce the subtle changes in adsorption sites occupancies of n-alkanes (n = 3-7) in ferrierite with a good agreement with experimental data.
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页码：593 / 599
页数：7
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