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Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution
Author(s) -
Kasahara Kento,
Sato Hirofumi
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25219
Subject(s) - smoluchowski coagulation equation , electrolyte , monatomic gas , diffusion , polyatomic ion , distribution function , function (biology) , chemistry , pair distribution function , distribution (mathematics) , radial distribution function , pair potential , diffusion equation , statistical physics , molecule , thermodynamics , chemical physics , computational chemistry , molecular dynamics , physics , mathematical analysis , quantum mechanics , mathematics , electrode , economy , organic chemistry , service (business) , evolutionary biology , biology , economics
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 LiPF 6 /EC electrolyte solution. © 2018 Wiley Periodicals, Inc.