Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes
作者： Karim Golzar , Sepideh Amjad-Iranagh , Masoud Amani , Hamid Modarress
DOI: 10.1016/J.MEMSCI.2013.09.056
关键词: Thermal diffusivity 、 Nitrogen 、 Solubility 、 Materials science 、 Polymer chemistry 、 Methane 、 Polysulfone 、 Membrane 、 Molecular dynamics 、 Chemical engineering 、 Penetrant (mechanical, electrical, or structural) 、 Physical and Theoretical Chemistry 、 Filtration and Separation 、 General Materials Science 、 Biochemistry
摘要: Abstract The simulation techniques have been utilized to investigate the structural, physical and separation properties of penetrant gases including oxygen, nitrogen, carbon dioxide methane through pure nanosized silica particles filled polysulfone (PSF) membranes. Molecular dynamics (MD) grand canonical Monte Carlo (GCMC) simulations were performed by employing COMPASS force field estimate diffusivity solubility into membrane. parameters such as fractional free volume, average cavity size distributions silica-filled PSF are calculated using an energetic based cavity-sizing algorithm. These for membrane higher than those increase with amount filler content a result, diffusion coefficient, permeability in membranes greater simulated results agreement available experimental data.
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