Molecular dynamics simulation of geminate recombination by electrons in liquid methane

摘要

Geminate and homogeneous recombination of electrons in liquid CH4has been simulated using molecular dynamics. The computed rate coefficients compare favorably with recently published measurements. A principal result of the simulation is that the energy transfer rate rather than diffusion is the rate limiting process in recombination. Other computational results include the effect of an external electric field and the effect of large dosage (high electron density) on the recombination rate coefficient, electron thermalization times, and the probability distribution of thermalization distances.