Computational study on electron mobility in liquid benzene

Abstract

We investigate hopping electron conduction in liquids from an atomistic point of view, in order to achieve a comprehensive understanding of excess electron conduction in liquids. Liquid benzene is chosen as a simple model system. Hopping electron mobility is computed with the combination of molecular dynamics simulations, quantum chemical calculations, and kinetic Monte Carlo methods. The computed values of electronic couplings and reorganization energies suggest that excess electron transfer occurs in the hopping regime, as predicted by experiments and empirical models. The computed electron mobility is in good agreement with the experimental values over a wide range of temperatures and pressures.