Molecular dynamic simulation of electron bubble transport in n-hexane liquid

Mobility and diffusion coefficient of an electron in hydrocarbon liquid is calculated by molecular dynamics (MD) simulation. Electron bubble model is used as an electron status in the liquid, which consists of n-hexane molecule of flexible chain model. Rattle algorithm is used for the time evaluation of molecular motion, and temperature and simulation volume are kept constant. The electric field, which is driven by integrating Coulomb potential, is employed on the electron bubble. Simulation results of the present study shows acceptable agreement compared to published data since the experimental results used in This work includes hydrodynamics phenomena as well.