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Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach

Vrbka, Lubos; Lund, Mikael LU ; Kalcher, Immanuel; Dzubiella, Joachim; Netz, Roland R. and Kunz, Werner (2009) In Journal of Chemical Physics 131(15).
Abstract
Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent... (More)
Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent electrolyte solutions for a wide range of concentrations and an efficient assessment of the validity of the employed MD force-fields with possible implications in the development of thermodynamically consistent parameter sets. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3248218] (Less)
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organization
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type
Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
131
issue
15
publisher
American Institute of Physics
external identifiers
  • wos:000271219000012
  • scopus:70449377357
ISSN
0021-9606
DOI
10.1063/1.3248218
language
English
LU publication?
yes
id
9d6b8f0d-995c-4218-a6f5-a20a40222933 (old id 1505018)
date added to LUP
2009-11-24 17:02:54
date last changed
2017-11-19 03:37:09
@article{9d6b8f0d-995c-4218-a6f5-a20a40222933,
  abstract     = {Using effective infinite dilution ion-ion interaction potentials derived from explicit-water molecular dynamics (MD) computer simulations in the hypernetted-chain (HNC) integral equation theory we calculate the liquid structure and thermodynamic properties, namely, the activity and osmotic coefficients of various multicomponent aqueous electrolyte mixtures. The electrolyte structure expressed by the ion-ion radial distribution functions is for most ions in excellent agreement with MD and implicit solvent Monte Carlo (MC) simulation results. Calculated thermodynamic properties are also represented consistently among these three methods. Our versatile HNC/MD hybrid method allows for a quick prediction of the thermodynamics of multicomponent electrolyte solutions for a wide range of concentrations and an efficient assessment of the validity of the employed MD force-fields with possible implications in the development of thermodynamically consistent parameter sets. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3248218]},
  author       = {Vrbka, Lubos and Lund, Mikael and Kalcher, Immanuel and Dzubiella, Joachim and Netz, Roland R. and Kunz, Werner},
  issn         = {0021-9606},
  language     = {eng},
  number       = {15},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach},
  url          = {http://dx.doi.org/10.1063/1.3248218},
  volume       = {131},
  year         = {2009},
}