Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation Conference Paper

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. 2004 Elsevier B.V. All rights reserved.

authors

• Economou, Ioannis

published proceedings

• FLUID PHASE EQUILIBRIA

author list (cited authors)

• Economou, I. G., Raptis, V. E., Melissas, V. S., Theodorou, D. N., Petrou, J., & Petropoulos, J. H.

citation count

• 16

complete list of authors

• Economou, IG||Raptis, VE||Melissas, VS||Theodorou, DN||Petrou, J||Petropoulos, JH

publication date

• February 2005

publisher

• Elsevier  Publisher

published in

• Fluid Phase Equilibria  Journal

keywords

• Diffusion Coefficient
• Hydrocarbon Separation
• Membrane
• Molecular Simulation
• Polymer
• Solubility

Digital Object Identifier (DOI)

• 10.1016/j.fluid.2004.08.026

start page

• 15

end page

• 20

volume

• 228

URL

• http://dx.doi.org/10.1016/j.fluid.2004.08.026