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Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for hydrocarbon separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used...
A novel class of silicon-containing rubbers is proposed as membrane materials for separation of hydrocarbons of natural and associated petroleum gas. Homo-polymers of general formulas –Si(CH 3 ) 2 CH 2 – (PDMSM) and –Si(CH 3 ) 2 CH 2 CH 2 CH 2 – (PDMSTM) and the copolymers with the same randomly alternating repeat units were prepared...
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