A study was conducted to propose a trajectory-extending kinetic Monte Carlo method for estimating penetrant diffusion coefficients in molecular dynamics simulations of glassy polymers. Trajectory-extending kinetic Monte Carlo was a crude and fairly simple method to extend the time range over which the penetrant molecular dynamics simulations in polymer systems were evaluated in fully periodic systems. It required as input a set of stored configurations from a molecular dynamics simulation of the polymer-penetrant system over a time interval in which the penetrant molecules explored significant part of the periodic system. It was necessary in the first stage of the procedure to select the time interval τ between the configurations of the original run that was to be analyzed. The second stage of the procedure was a separate kinetic Monte Carlo phase where a number of walks of the order of 5000 were carried out separately.

A Trajectory-Extending Kinetic Monte Carlo (TEKMC) Method for Estimating Penetrant Diffusion Coefficients in Molecular Dynamics Simulations of Glassy Polymers. S.Neyertz, D.Brown: Macromolecules, 2010, 43[21], 9210-4