Molecular dynamics simulation using a universal force field was used to determine the diffusion coefficients of O2 and Na2SO4 vapor into B2O3 and SiC from 700 to 1273K, respectively. The Einstein diffusion was observed in a 250 to 300ps simulation. The diffusion coefficient for O2 ranged from about 9.279 x 10-9cm2/s for B2O3 to 2.275 x 10-10/cm2/s for SiC at a loading of 32 molecules per simulation box, while that for the Na2SO4 vapor ranged from about 9.888 x 10-7cm2/s for B2O3 to 1.837 x 10-10cm2/s for SiC at a loading of 8 molecules per simulation box.

Molecular Dynamics Simulation of Gas Diffusion in B2O3 and SiC. Ye, Y., Zhang, L., Cheng, L., Xu, Y.: Journal of Materials Science and Technology, 2003, 19[S], 29-31