A SITE SITE THEORY FOR FINITE CONCENTRATION SALINE SOLUTIONS

被引:274
作者
PERKYNS, J
PETTITT, BM
机构
[1] Chemistry Department, University of Houston, Houston
关键词
D O I
10.1063/1.463485
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
A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.
引用
收藏
页码:7656 / 7666
页数:11
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