Use of a dissociative potential to simulate hydration of Na+ and Cl- ions.
We have developed interatomic interaction parameters for Na+ and Cl- hydration using the dissociative water potential of Mahadevan and Garofalini [J. Phys. Chem. B 2007, 111, 8919] suitable for molecular dynamic simulations. Simulations were performed for small ion-water clusters Na(H2O)n+ (n=1-6) and Cl(H2O)m- (m=1-5), as well as dilute aqueous solutions of the ions in water, reproducing the structure and energies found in the literature. A simulation of an HCl molecule in water demonstrated the dissociation of the molecule. The Na+ and Cl- ion-ion interaction parameters also reproduce the energy and density of crystalline NaCl. A series of simulations of NaCl at progressively increasing temperatures from 300 to 1400 K produced solid densities varying by less than 1% from experiment.
Webb
M B
MB
Department of Civil and Environmental Engineering, Princeton University, Princeton, New Jersey 08544, USA.
Garofalini
S H
SH
Scherer
G W
GW
D002712:Chlorides / Q000737:chemistry*; D003198:Computer Simulation; D007477:Ions / Q000737:chemistry; D008956:Models, Chemical; D012964:Sodium / Q000737:chemistry*; D012965:Sodium Chloride / Q000737:chemistry; D013696:Temperature; D014867:Water / Q000737:chemistry*
D002712:Chlorides; D007477:Ions; D014867:Water; D012965:Sodium Chloride; D012964:Sodium