Computer Simulations of NaCI Association in Polarizable Water

Smith, David E.; Dang, Liem X.

doi:10.1063/1.466363

Title: Computer Simulations of NaCI Association in Polarizable Water

Journal Article · Tue Mar 01 00:00:00 EST 1994 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.466363· OSTI ID:1512460

Smith, David E. ^[1]; Dang, Liem X. ^[2]

ASSOC WESTERN UNIVERSITY
BATTELLE (PACIFIC NW LAB)

Classical molecular dynamics computer simulations have been used to investigate the thermodynamics and kinetics of sodium chloride association in polarizable water. The simulations make use of the three-site polarizable water model of Dang [J. Chem. Phys. 97, 2659 (1992)], which accurately reproduces many bulk water properties. The model’s static dielectric constant and relaxation behavior have been calculated and found to be in reasonable agreement with experimental results. The ion–water interaction potentials have been constructed through fitting to both experimental gas-phase binding enthalpies for small ion–water clusters and to the measured structures and solvation enthalpies of ionic solutions. Structural properties and the potential of mean force for sodium chloride in water have been calculated. In addition, Grote–Hynes theory has been used to predict dynamical features of contact ion-pair dissociation. All of the calculated ionic solution properties have been compared with results from simulations using the extended simple point charge (SPC/E), nonpolarizable water model [J. Phys. Chem. 91, 6296 (1987)]. The dependence on polarizability is found to be small, yet measurable, with the largest effects seen in the solvation structure around the highly polarizable chlorine anion. This work validates the use of some nonpolarizable water models in simulations of many condensed-phase systems of chemical and biochemical interest.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1512460

Report Number(s):: PNNL-SA-23115

Journal Information:: Journal of Chemical Physics, Vol. 100, Issue 5

Country of Publication:: United States

Language:: English

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