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dc.contributor.authorEconomou, I. G.en
dc.contributor.authorRaptis, V. E.en
dc.contributor.authorMelissas, V. S.en
dc.contributor.authorTheodorou, D. N.en
dc.contributor.authorPetrou, J.en
dc.contributor.authorPetropoulos, J. H.en
dc.date.accessioned2015-11-24T16:42:11Z-
dc.date.available2015-11-24T16:42:11Z-
dc.identifier.issn0378-3812-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/8516-
dc.rightsDefault Licence-
dc.subjectmolecular simulationen
dc.subjectpolymeren
dc.subjectsolubilityen
dc.subjectdiffusion coefficienten
dc.subjectmembraneen
dc.subjecthydrocarbon separationen
dc.subjectsilicone polymersen
dc.subjectpermeabilityen
dc.subjectsolubilityen
dc.subjectdensityen
dc.subjectchainsen
dc.titleMolecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separationen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDOI 10.1016/j.fluid.2004.08.026-
heal.identifier.secondary<Go to ISI>://000229584900004-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0378381204003838/1-s2.0-S0378381204003838-main.pdf?_tid=80e60dc2-3581-11e3-9b2d-00000aab0f26&acdnat=1381831788_5ca9b987632fe25b567d6d59e40b6bed-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.publicationDate2005-
heal.abstractMolecular 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. (c) 2004 Elsevier B.V. All rights reserved.en
heal.publisherElsevieren
heal.journalNameFluid Phase Equilibriaen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ

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