INTEGRAL-EQUATION THEORY FOR ASSOCIATING LIQUIDS - WEAKLY ASSOCIATING 2-2 ELECTROLYTES
INTEGRAL-EQUATION THEORY FOR ASSOCIATING LIQUIDS - WEAKLY ASSOCIATING 2-2 ELECTROLYTES
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DOI：
10.1063/1.461195
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发表时间：
1991-12-15
影响因子：
4.4
通讯作者：
HAYMET, ADJ
中科院分区：
文献类型：
--
作者：
KALYUZHNYI, YV;HOLOVKO, MF;HAYMET, ADJ
离子对在2-2水电解质的形成是研究使用的推广韦特海姆的形式，旨在处理明确的分子之间的关联。模型电解质中的离子通过连续势能相互作用（与以前的研究不同），它结合了远距离库仑相互作用和短距离的软排斥势。本文给出了新方程的推导，包括三聚体的近似形成，以及所得方程的数值解。该理论的预测与相同电解质的新分子动力学（MD）模拟非常一致。对电解质中单体、二聚体和三聚体的分数进行了明确的预测，在整个相关浓度范围内，从0.001到0.2 M。
Formation of ion pairs in a 2-2 aqueous electrolyte is studied using a generalization of Wertheim's formalism, designed to treat explicitly association between molecules. The ions in the model electrolyte interact via a continuous potential energy (unlike previous studies), which combines the long-range Coulomb interaction with a soft repulsive potential at short distances. Both the derivation of new equations, including approximately the formation of trimers, and numerical solution of the resultant equations are presented here. The predictions of the theory are in excellent agreement with new molecular dynamics (MD) simulations of the same electrolyte. Explicit predictions are made for the fraction of monomers, dimers, and trimers in the electrolyte, over the full range of concentrations of interest for association, from 0.001 to 0.2 M.