Molecular Dynamics Analysis of Thermalization of a Microcanonical Ensemble

The paper presents the results of molecular dynamics modeling of the initial phase of thermalization of translational degrees of freedom of particles of a microcanonical ensemble with different initial velocity distributions. The considered cases are Maxwellian initial distribution at a fixed temperature, an ensemble of particles at a constant velocity, and an equiprobable velocity distribution in a given range. The problem of decay of an arbitrary discontinuity in a molecular dynamics cell is solved. The relaxation times ~10^–9 s of the initial arbitrary particle distribution to the steady-state Maxwellian distribution are determined in the temperature range T ~ 100–10 000 K and pressures from 0.01 to 2 atm.