溶剂化
极化率
溶剂化壳
化学
离子
极化(电化学)
水溶液
化学物理
计算化学
电介质
从头算
隐溶剂化
配对
电子结构
密度泛函理论
分子物理学
分子
物理化学
量子力学
物理
有机化学
超导电性
作者
Luís Pegado,Ondřej Maršálek,Pavel Jungwirth,Erik Wernersson
摘要
We assessed the relative merits of two approaches for including polarization effects in classical force fields for the sulfate anion. One of the approaches is the explicit shell model for atomic polarization and the other is an implicit dielectric continuum representation of the electronic polarization, wherein the polarizability density is spatially uniform. Both the solvation and ion association properties of sulfate were considered. We carried out an ab initio molecular dynamics simulation for a single sulfate anion in aqueous solution to obtain a benchmark for the solvation structure. For the ion-pairing properties, the models were compared to experimental thermodynamic data through Kirkwood–Buff theory, which relates the integrals of the pair correlation functions to measurable properties. While deficiencies were found for both of the approaches, the continuum polarization model was not systematically worse than the shell model. The shell model was found to give a more structured solution than the continuum polarization model, both with respect to solvation and ion pairing.
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