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

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

Research output: Contribution to journalArticle

15 Citations (Scopus)


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
Publication statusPublished - 1 Feb 2005



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

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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