Note: Interionic potentials of mean force for Ca2+-Cl− in polarizable water

We describe our molecular dynamics simulation studies of the inter-ionic potentials of mean force (PMF) for the Ca2+-Cl− ion pair in water. Ion-water and ion-ion polarizable potential models were constructed to reproduce experimental ion-hydration enthalpies as well as the electronic-structure calcu...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2012-03, Vol.136 (12)
Main Authors: Dang, Liem X., Truong, Tai Ba, Ginovska-Pangovska, Bojana
Format: Article
Language:English
Subjects:
ELECTROLYTES
ELECTRONIC STRUCTURE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ION PAIRS
SIMULATION
SPATIAL DISTRIBUTION
WATER
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We describe our molecular dynamics simulation studies of the inter-ionic potentials of mean force (PMF) for the Ca2+-Cl− ion pair in water. Ion-water and ion-ion polarizable potential models were constructed to reproduce experimental ion-hydration enthalpies as well as the electronic-structure calculations of the minimum energy for the Ca2+-Cl− interactions. Our study predicted a PMF with no contact ion pair state and a shallow solvent-separated ion-pair state. In addition, our computed radial distribution function, gCa-Cl, for a 1-M CaCl2 electrolyte solution indicated that there is no contact ion pair but, instead, showed a maximum near 5 Å. This observation is consistent with our PMF calculation. These new results are discussed and compared to the recent classical and ab initio PMF calculations on the same system reported by Timko et al. [J. Chem. Phys. 134, 204510 (2011)]10.1063/1.3595261.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3697840