Diffusion of gas through polymer bulk: Computer simulation approach (original) (raw)

The diffusion of a gas through the polymer (polyethylene) bulk is calculated in two steps. In the first part, the amorphous phase of the polymer chains, at appropriate temperature and density, is generated using the Monte Carlo method on the tetrahedral lattice. The ground state is then obtained by the inclusion of the interchain forces. Using the energy surfaces from the first part, the energy barriers, modified by the interaction detween gas molecules (argon) and the polymer chains, are deduced. These values are the basis for the calculation of the diffusion coefficient.