Molecular dynamics simulation of structural and dynamic properties of methanol under influence of external electric field
Molecular dynamics simulations of liquid methanol were performed at 298 K and density of 0.78 g·cm~ -3 under various applied external electric fields, ranging from 0—10~ 10 V·m~ -1 .Methanol was 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 could be detected by the snapshots of methanol microscopic configuration without and with an electric field of 1.0×10~ 10 V·m~ -1 .Enhancement of the methanol hydrogen bond structure with increasing strength of the electric field was deduced from the radial distribution functions and the analysis of hydrogen bonds structure.The self-diffusion coefficient decreased with increasing strength of electric field, and the self-diffusion coefficient was anisotropic.