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.

引用

页码：273 / 285

页数：13

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