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Title: Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

Site-site Smoluchowski-Vlasov (SSSV) equation enables us to directly calculate van Hove time correlation function, which describes diffusion process in molecular liquids. Recently, the theory had been extended to treat solute-solvent system by Iida and Sato [J. Chem. Phys. 137, 034506 (2012)]. Because the original framework of SSSV equation is based on conventional pair correlation function, time evolution of system is expressed in terms of one-dimensional solvation structure. Here, we propose a new SSSV equation to calculate time evolution of solvation structure in three-dimensional space. The proposed theory was applied to analyze diffusion processes in 1M NaCl aqueous solution and in lithium ion battery electrolyte solution. The results demonstrate that these processes are properly described with the theory, and the computed van Hove functions are in good agreement with those in previous works.
Authors:
 [1] ;  [1] ;  [2]
  1. Department of Molecular Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510 (Japan)
  2. (ESICB), Kyoto University, Nishikyo-ku, Kyoto 615-8510 (Japan)
Publication Date:
OSTI Identifier:
22311279
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AQUEOUS SOLUTIONS; BOLTZMANN-VLASOV EQUATION; CORRELATION FUNCTIONS; DIFFUSION; ELECTRIC BATTERIES; ELECTROLYTES; LIQUIDS; LITHIUM IONS; SODIUM CHLORIDES; SOLUTES; SOLVATION; SOLVENTS