화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.113, No.29, 9886-9893, 2009
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 its 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.