Physical property and gas transport studies of ultrathin polysulfone membrane from 298.15 to 328.15 K and 2 to 50 bar: atomistic molecular simulation and empirical modelling

摘要: Elucidation of ultrathin polymeric membrane at the laboratory scale is complicated different operating conditions due to limitation instruments obtain in situ measurement data physical properties. This essential since their effects are reversible. In addition, tedious experimental work required collect gas transport varying conditions. Recently, we have proposed a validated Soft Confining Methodology for Ultrathin Films that can be used simulate polysulfone (PSF) membranes upon confinement limited 308.15 K and 2 bars. industry application, these operated within 298.15–328.15 up 50 Therefore, our methodology using computational chemistry has been adapted circumvent study by simulating PSF temperatures (298.15 328.15 K) pressures (2 bar). The effect parameters towards non-bonded potential energy, free volume, specific volume (e.g. solubility diffusivity) oxygen nitrogen films simulated collected molecular simulation. Our previous empirical equations confined thickness dependent properties modified accommodate parameters. able provide good quantitative characterization with R2 ≥ 0.99 consistently, interpolated predict range model utilized process optimization studies determine optimal design typical specifications industrial applications.