Molecular dynamics simulation of aqueous solutions using interaction energy components: Application to the dielectric properties of the acetone–water system

Abstract

Molecular dynamics simulation of aqueous solution of acetone was made using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions and TIP4P to describe the water–water interactions. The Morokuma decomposition scheme and the ESIE solute atomic charges were used to reproduce the molecular parameters of the solute–water interaction potential. The results showed that the functions that use the EX-DIS-ES model improve the values of the dielectric properties, in particular, the dielectric constant and the dielectric relaxation time.

Keywords:

• Molecular dynamics simulation
• Molecular interactions
• Solute–solvent potential
• Dielectric constant
• Dielectric relaxation time

Acknowledgements

This research was sponsored by the Dirección General de Investigación Científica y Técnica (Project BQU2001-0750).