Efficient simulations of charged colloidal dispersions: A density functional approach

被引：14

作者：

Kim, K ^{[1
]}

Yamamoto, R ^{[1
]}

机构：

[1] Kyoto Univ, Dept Chem Engn, Kyoto 6158510, Japan

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 2005年 / 14卷 / 04期

关键词：

charged colloids; density functional theory; modeling; molecular dynamics;

D O I：

10.1002/mats.200400068

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

A numerical method is presented for simulating charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for modeling dispersions of many colloidal particles exhibiting many-body electrostatic interactions. The validity of the method was examined for simple colloid geometries, and the efficiency was demonstrated by calculating stable structures of two-dimensional dispersions, which resulted in the formation of colloidal crystals.

引用

页码：278 / 284

页数：7

共 28 条

[1] THE COUNTERION DISTRIBUTION IN SOLUTIONS OF ROD-SHAPED POLYELECTROLYTES [J].