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Title: Molecular dispersion energy parameters for alkali and halide ions in aqueous solution

Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, Cs{sup +}, F{sup −}, Cl{sup −}, Br{sup −}, and I{sup −}. The employed ion force fields consist of one Lennard-Jones (LJ) site and one concentric point charge with a magnitude of ±1 e. The SPC/E model is used for water. The LJ size parameter of the ion models is taken from Deublein et al. [J. Chem. Phys. 136, 084501 (2012)], while the LJ energy parameter is determined in the present study based on experimental self-diffusion coefficient data of the alkali cations and the halide anions in aqueous solutions as well as the position of the first maximum of the radial distribution function of water around the ions. On the basis of these force field parameters, the electric conductivity, the hydration dynamics of water molecules around the ions, and the enthalpy of hydration is predicted. Considering a wide range of salinity, this study is conducted at temperatures of 293.15 and 298.15 K and a pressure of 1 bar.
Authors:
; ;  [1] ;  [2]
  1. Laboratory of Engineering Thermodynamics, University of Kaiserslautern, 67663 Kaiserslautern (Germany)
  2. Thermodynamics and Energy Technology, University of Paderborn, 33098 Paderborn (Germany)
Publication Date:
OSTI Identifier:
22255226
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; 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; ANIONS; AQUEOUS SOLUTIONS; CATIONS; CESIUM IONS; ELECTRIC CONDUCTIVITY; ENTHALPY; HALIDES; HYDRATION; KAONS PLUS; LITHIUM IONS; POINT CHARGE; POTASSIUM IONS; RUBIDIUM IONS; SELF-DIFFUSION; SIMULATION; SODIUM IONS