Article ID Journal Published Year Pages File Type
9626039 Fluid Phase Equilibria 2005 6 Pages PDF
Abstract
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 to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory.
Related Topics
Physical Sciences and Engineering Chemical Engineering Chemical Engineering (General)
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