Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

Kento Kasahara; Hirofumi Sato

doi:10.1002/jcc.25219

Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

J Comput Chem. 2018 Jul 30;39(20):1491-1497. doi: 10.1002/jcc.25219. Epub 2018 Mar 31.

Authors

Kento Kasahara¹, Hirofumi Sato^{1

2}

Affiliations

¹ Department of Molecular Engineering, Kyoto University, Kyoto, 615-8510, Japan.
² Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo-ku, Kyoto, 615-8520, Japan.

PMID: 29604097
DOI: 10.1002/jcc.25219

Abstract

Time-dependent pair distribution function characterizes the diffusion of pairs of molecules in liquids. In the diffusion regime, the function is described with three-dimensional Smoluchowski equation. We propose a scheme to numerically calculate the function between polyatomic and monoatomic species based on the Smoluchowski equation. The present scheme is successfully applied to the diffusion of Ar-Ar pair in liquid Ar and ethylene carbonate (EC)-Li⁺ pair in 1 M LiPF₆ /EC electrolyte solution. © 2018 Wiley Periodicals, Inc.

Keywords: 3D-RISM theory; Smoluchowski equation; dynamics of pairs of molecules; molecular liquids; time-dependent pair distribution function.