MONTE-CARLO SIMULATION FOR A SYMMETRICAL ELECTROLYTE NEXT TO A CHARGED SPHERICAL COLLOID PARTICLE

被引：84

作者：

DEGREVE, L ^{[1
]}

LOZADACASSOU, M ^{[1
]}

SANCHEZ, E ^{[1
]}

GONZALEZTOVAR, E ^{[1
]}

机构：

[1] UNIV AUTONOMA METROPOLITANA IZTAPALAPA,DEPT FIS,MEXICO CITY 09340,DF,MEXICO

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 11期

关键词：

D O I：

10.1063/1.464449

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：

Results from Monte Carlo (MC) simulations for a restricted primitive model symmetrical electrolyte next to an isolated spherical macroion are reported. Calculations were made for various 1:1 and 2:2 electrolyte concentrations and macroion's radii and charges. The MC results are compared to those from the hypernetted chain/mean spherical approximation (HNC/MSA) integral equation and the fifth version of the modified Poisson-Boltzmann (MPB5) and Poisson-Boltzmann (PB) differential equations. An overall good agreement of the HNC/MSA and MPB5 results with the MC data is found. On the other hand, the widely used PB theory is found to have important quantitative and qualitative disagreements with the MC results.

引用

页码：8905 / 8909

页数：5

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