期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 6, 页码 4787-4792出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp08056a
关键词
-
资金
- Region Bourgogne
- CNRS
- CRI
- Universite de Bourgogne
Simulations of charged colloidal dispersions are technically challenging. One possible workaround consists in reducing the system to the colloids only, whose interactions are described through an effective pair potential, w(f). Still, the determination of wf is difficult mainly because it depends on the colloidal density, phi. Here we propose to calculate wf from simulations of a pair of colloids placed in a cubic box with periodic boundary conditions. The variation in f is mimicked by an appropriate change in the concentration of counterions neutralized by an homogeneous background charge. The method is tested at the level of the primitive model. A good description of the structure of the colloidal dispersion is obtained in the low and high coupling regimes, even at high phi(approximate to 30%). Furthermore, the method can easily be used in popular molecular simulation program packages and extended to non-spherical objects.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据