We have developed a Monte Carlo based program for simulation of diffusion in polymers. This program is based on a free volume analysis of a dynaimics run of a minimized periodic structure of about 2000-5000 atoms representing the polymer. Then we do a Monte Carlo based random walk through the voids (e.g. the space that is not occupied by the plymer matrix. Prelimiary results show good agreement with similar trajectories obtained from Molecular Dynamics. The Monte Carlo results can be obtained in a fraction of the time required to run proper molecular dynamics simulation.
For more information, please contact Mihail Iotov