Molecular dynamics simulation of liquid methanol under the influence of an external electric field

Abstract

Molecular dynamics simulations of liquid methanol were performed at 298 K and at a density of 0.78 g/cm 3 under various applied external electric fields, ranging from 0 to 10 10 V/m. The methanol is described by using the three-site OPLS potential model. The influence of the external field on structural and dynamic properties of methanol was investigated. An obvious structural change can be detected by the snapshots of methanol microscopic configuration with and without an electric field of 1.0 × 10 10 V/m. An enhancement of the methanol hydrogen bond structure with increasing strength of the electric field has been deduced. With increasing the field strength, the linear distribution probability of O H⋯O increases, and the lifetime of the hydrogen bond prolongs. The self-diffusion coefficient decreases with increasing strength of electric field, the self-diffusion coefficient is anisotropic, and the anisotropy is enhanced with increasing field strength.