Molecular dynamics simulation of the TIPS model of 1,2-dichloroethane in the liquid phase

Abstract

Molecular dynamics simulations of the TIPS model of 1,2-dichloroethane at 300 K and a density of 1·24 g cm^-3 are reported. Structural, conformational, dielectric and dynamical properties are investigated. The effects of the electrostatic interaction are ascertained by simulating a system in which this contribution has been suppressed. The role of the intramolecular motions on the dipolar correlation time is emphasized and an analysis of this quantity in terms of ‘normal modes of relaxation’ is presented.