STUDY OF THE WATER BEHAVIOR INTO A FERRIERITE ZEOLITE BY MOLECULAR-DYNAMICS SIMULATIONS

被引：12
作者：
LEHERTE, L
ANDRE, JM
DEROUANE, EG
VERCAUTEREN, DP
机构：
[1] Institute for Studies in Interface Sciences (ISIS), Chemistry Department, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur
来源：
COMPUTERS & CHEMISTRY | 1991年 / 15卷 / 03期
关键词：
D O I：
10.1016/0097-8485(91)80016-F
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this contribution, we present molecular dynamics (MD) simulations of water inside a ferrierite type framework. We stress the importance of introducing the long-range electrostatic contribution to the chosen adsorbate-adsorbent interaction potential, and present various thermodynamical, structural and dynamical results obtained from the analyses of the MD trajectories.
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页码：273 / 285
页数：13
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