Ion-specific thermodynamics of
multicomponent electrolytes: A hybrid HNC/MD approach,
Vrbka, Lubos; Lund, Mikael; Kalcher, Immanuel; Dzubiella, Joachim; Netz, Roland
R.; Kunz, Werner,
Journal of Chemical Physics 131(15) (2009)
154109/1-154109/12.
Abstract
Using effective infinite diln. ion-ion interaction potentials derived from
explicit-water mol. dynamics (MD) computer simulations in the hypernetted-chain
(HNC) integral equation theory we calc. the liq. structure and thermodn.
properties, namely, the activity and osmotic coeffs. of various multicomponent
aq. electrolyte mixts. 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. Calcd. thermodn.
properties are also represented consistently among these three methods. Our
versatile HNC/MD hybrid method allows for a quick prediction of the thermodn.
of multicomponent electrolyte solns. for a wide range of concns. 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. |
