An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach

The Journal of Chemical Physics
R IshizukaFumio Hirata

Abstract

An integral equation theory which is applicable to inhomogeneous molecular liquids is proposed. The "inhomogeneous reference interaction site model (RISM)" equation derived here is a natural extension of the RISM equation to inhomogeneous systems. This theory makes it possible to calculate the pair correlation function between two molecules which are located at different density regions. We also propose approximations concerning the closure relation and the intramolecular susceptibility of inhomogeneous molecular liquids. As a preliminary application of the theory, the hydration structure around an ion is investigated. Lithium, sodium, and potassium cations are chosen as the solute. Using the Percus trick, the local density of solvent around an ion is expressed in terms of the solute-solvent pair correlation function calculated from the RISM theory. We then analyze the hydration structure around an ion through the triplet correlation function which is defined with the inhomogeneous pair correlation function and the local density of the solvent. The results of the triplet correlation functions for cations indicate that the thermal fluctuation of the hydration shell is closely related to the size of the solute ion. The triplet co...Continue Reading

References

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Citations

Mar 5, 2014·Chemical Reviews·Maxim V Fedorov, Alexei A Kornyshev
Aug 3, 2012·The Journal of Chemical Physics·Ravishankar SundararamanT A Arias
Aug 21, 2013·The Journal of Chemical Physics·Shuangliang ZhaoJianzhong Wu
Sep 4, 2012·The Journal of Chemical Physics·Zhan ChenG W Wei
May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Georg Schmeer, Alexander Maurer
Dec 25, 2016·The Journal of Chemical Physics·Yan HeXinliang Xu
Aug 2, 2017·Journal of Computational Chemistry·Yuichi TanakaHaruyuki Nakano
Aug 23, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alina CiachEnrique Lomba
Oct 12, 2018·The Journal of Chemical Physics·Nathan A MahynskiVincent K Shen
Mar 15, 2020·Physical Review. E·Nathaniel Rupprecht, Dervis Can Vural
Apr 7, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·R Ishizuka, F Hirata
Dec 2, 2009·The Journal of Physical Chemistry. B·Takeshi YamazakiGrenfell N Patey

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