Simulation of hydrated Li+-, Na+- and K+-montmorillonite/polymer nanocomposites using large-scale molecular dynamics

被引：41

作者：

Boulet, P

Covency, PV

Stackhouse, S

机构：

[1] UCL, Dept Chem, Ctr Computat Sci, London WC1H 0AJ, England

[2] Queen Mary Univ London, Dept Chem, London E1 4NS, England

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 389卷 / 4-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2004.03.084

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：

We report a theoretical investigation of hydrated clay-polymer nanocomposites exchanged with Li+, Na+ and K+. This work is the result of the implementation of Teppen's force field within a highly scalable molecular dynamics (MD) program called Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) with which, we performed large-scale MD simulations. The results show that, in contradiction to the situation pertaining in the absence of polymer, the behaviour of Li+ and Na+ based nanocomposites is quite distinct. Unlike K+ and Na+, the Li+ cations are observed to diffuse within the tetrahedral pockets of the clay sheets as well as the centre of the galleries. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：261 / 267

页数：7

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