MONTE-CARLO AND HNC/MSA RESULTS FOR AN ASYMMETRICAL ELECTROLYTE IN AN EXTERNAL ELECTRICAL-FIELD OF SPHERICAL GEOMETRY

被引：54

作者：

DEGREVE, L ^{[1
]}

LOZADACASSOU, M ^{[1
]}

机构：

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

来源：

MOLECULAR PHYSICS | 1995年 / 86卷 / 04期

关键词：

D O I：

10.1080/00268979500102351

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 are reported from Monte Carlo (MC) simulations for a model asymmetrical electrolyte, in an external electrical field of spherical geometry. Calculations were made for various 2:1 and 1:2 electrolyte concentrations and field parameters. The hypernetted chain/mean spherical equation (HNC/MSA) is solved for 1.2 and 2:1 salts. The MC results are compared with those from HNC/MSA, the fifth version of the modified Poisson-Boltzmann (MPB5), and Poisson-Boltzmann (PB) theories. Good overall agreement between HNC/MSA and MPBS results and the MC data is found. On the other hand, the widely used PB theory is found to have important quantitative and qualitative differences from the MC results.

引用

页码：759 / 768

页数：10

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