A PARTIALLY CLOTHED PIVOT ALGORITHM FOR MODEL POLYELECTROLYTE SOLUTIONS

被引：25

作者：

GORDON, HL

VALLEAU, JP

机构：

[1] Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto

来源：

MOLECULAR SIMULATION | 1995年 / 14卷 / 06期

基金：

加拿大自然科学与工程研究理事会;

关键词：

PIVOT ALGORITHM; POLYELECTROLYTES; MONTE CARLO SIMULATIONS;

D O I：

10.1080/08927029508022030

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：

For the Monte Carlo study of polymer configurations, the ''pivot algorithm'' has proved very effective for both lattice and continuum models. Its efficiency deteriorates for a polyion immersed in a bath of free ions, however, since to pivot a substantial segment of the polyion without any of its sheath of counterions carries a large energy expense. This article reports an attempt to relieve that problem by including, in pivot moves, a portion of the ion atmosphere. It is shown that this leads to substantial gains, at least for moderately low ionic concentrations, and allows useful estimation of difficult quantities, such as persistence length.

引用

页码：361 / 379

页数：19