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

Ioannis Economou, Vasilios E. Raptis, Vasilios S. Melissas, Doros N. Theodorou, John Petrou, John H. Petropoulos

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)15-20
Number of pages6
JournalFluid Phase Equilibria
Volume228-229
DOIs
Publication statusPublished - Feb 2005
Externally publishedYes

Fingerprint

Polymeric membranes
Hydrocarbons
Transport properties
Polymers
Thermodynamic properties
thermodynamic properties
hydrocarbons
transport properties
membranes
Alkanes
Free volume
Silicon
Paraffins
Density functional theory
Molecular dynamics
simulation
Solubility
polymers
Membranes
Atoms

Keywords

  • Diffusion coefficient
  • Hydrocarbon separation
  • Membrane
  • Molecular simulation
  • Polymer
  • Solubility

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes
  • Physical and Theoretical Chemistry

Cite this

Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation. / Economou, Ioannis; Raptis, Vasilios E.; Melissas, Vasilios S.; Theodorou, Doros N.; Petrou, John; Petropoulos, John H.

In: Fluid Phase Equilibria, Vol. 228-229, 02.2005, p. 15-20.

Research output: Contribution to journalArticle

Economou, Ioannis ; Raptis, Vasilios E. ; Melissas, Vasilios S. ; Theodorou, Doros N. ; Petrou, John ; Petropoulos, John H. / Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation. In: Fluid Phase Equilibria. 2005 ; Vol. 228-229. pp. 15-20.
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