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

The mobility and diffusion coefficient of an electron in nonpolar hydrocarbon liquid is calculated by molecular dynamics (MD) simulation in 3-D. An electron bubble (EB) model is introduced as an electron status in the liquid, and two estimation models, the Weighner-Seitz model and the Springett, Jortner, and Cohen model, of an EB radius is compared for qualifying an electron status. The n-hexane molecule of the flexible chain model is used in representing the hydrocarbon liquid. The Rattle algorithm is used for the time evolution of molecular motion, and the temperature is kept constant throughout the simulation. The simple proportional electric field, which is driven by applied voltage between electrodes, is employed on the EB. Simulation results of both models are quantitatively in good agreement with published experimental data.