Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions
Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions
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DOI：
10.1021/jp056872a
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发表时间：
2006-06-08
影响因子：
3.3
通讯作者：
Gavryushov, Sergei
中科院分区：
文献类型：
--
作者：
Gavryushov, Sergei
在第一篇论文（J. Phys. Chem. B，2006，110，10878）中，获得了SPC/E水中Me-Me、Me-Cl-和Cl-Cl-对的有效离子-离子电势，其中Me是Li+、Na+、K+、Mg 2+、Ca 2+、Sr 2+和Ba 2+阳离子。在这第二部分的研究有效的电子势能，离子-离子分布函数得到的隐水Monte Carlo模拟的电解质溶液与这些电位进行了探讨。该分析验证了电解质原始模型的适用范围。结果表明，这种近似可以应用到一价电解质溶液中的浓度范围很广，而离子-离子相互作用的性质是显着不同的2：1电解质。讨论了一种改进的离子模型。该模型包括近似的离子水合壳层极化和特定的短程离子-离子相互作用。它允许近似的平均力作用在离子上的高电荷的大分子和双层的强电场的潜力。
In the first paper (J. Phys. Chem. B, 2006, 110, 10878), effective ion-ion potentials in SPC/E water were obtained for Me-Me, Me-Cl-, and Cl--Cl- pairs, where Me is Li+, Na+, K+, Mg2+, Ca2+, Sr2+, and Ba2+ cations. In this second part of the study of effective interionic potentials, ion-ion distribution functions obtained from implicit-water Monte Carlo simulations of electrolyte solution with these potentials have been explored. This analysis verifies the range of applicability of the primitive model of electrolyte. It is shown that this approximation can be applied to monovalent electrolyte solutions in a wide range of concentrations, whereas the nature of ion-ion interactions is notably different for 2:1 electrolytes. An improved model of ions is discussed. The model includes approximations of the ion hydration shell polarization and specific short-range ion-ion interaction. It allows approximation of the potential of mean force acting on ions in strong electric fields of highly charged macromolecules and bilayers.