A POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS OF STRUCTURAL AND DYNAMIC PROPERTIES OF HYDRATE ALUMINOSILICATES

被引：13
|
作者：
DEMONTIS, P [1 ]
SUFFRITTI, GB [1 ]
FOIS, ES [1 ]
GAMBA, A [1 ]
MOROSI, G [1 ]
机构：
[1] UNIV MILANO, DIPARTIMENTO CHIM FIS & ELETTROCHIM, I-20133 MILAN, ITALY
来源：
MATERIALS CHEMISTRY AND PHYSICS | 1991年 / 29卷 / 1-4期
关键词：
D O I：
10.1016/0254-0584(91)90030-X
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An empirical potential for aluminosilicates containing cations and water molecules in their micropores and suitable for molecular dynamics simulations is described. Chemical bonds are represented by short range potential functions, and coulombic interactions are computed explicitely. The intramolecular potential for water depends on the electric field experienced by the molecule following a perturbative expansion of the potential energy.
引用
收藏
页码：357 / 367
页数：11
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