Thickness dependent penetrant gas transport properties and separation performance within ultrathin polysulfone membrane: Insights from atomistic molecular simulation

摘要: Simulation technique has been employed to elucidate the effect of thickness upon confinement gas transport properties in pure and binary mixtures within ultrathin polysulfone membranes. It is found that diffusivity, solubility, permeability are improved with increment membrane thickness, which can be rationalized through bigger free volume thicker polymeric membranes attributed diminishing chains relaxation. The exceptionally perceptible thinner films beneath 400 A . Accuracy simulation methodology validated by demonstrating good accordance actual data. As for condition, demonstrated comparatively lower than its counterpart due competitive sorption barrier diffusion presence secondary molecules. In addition, quantitative re-evaluation published correlations establishment new empirical models have conducted associate characteristics. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Phys. 2018, 56, 131â��158.