Cavity Size Distributions and Diffusions in Polyimides and TR Polymers by Molecular Simulation

The objective of this study is to investigate the cavity size distributions and gas diffusion in polyimides and TR polymers by molecular simulation. The diffusion and the solubility coefficients of small gas molecules (N2, H2, CO2, CH4) in HAB-6FDA [HAB-6FDA, synthesized from 3, 3'-dihydroxy-4, 4'-diphenylene diamine (HAB) and hexafluoroproprane dianhydride (6FDA)] are investigated by experimental techniques. Simulation results are in good agreement with experimental data.