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

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

dc.contributor.author	Economou, IG	en
dc.contributor.author	Raptis, VE	en
dc.contributor.author	Melissas, VS	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Petrou, J	en
dc.contributor.author	Petropoulos, JH	en
dc.date.accessioned	2014-03-01T02:43:25Z
dc.date.available	2014-03-01T02:43:25Z
dc.date.issued	2005	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/31398
dc.subject	Diffusion coefficient	en
dc.subject	Hydrocarbon separation	en
dc.subject	Membrane	en
dc.subject	Molecular simulation	en
dc.subject	Polymer	en
dc.subject	Solubility	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Data acquisition	en
dc.subject.other	Hydrocarbons	en
dc.subject.other	Mathematical models	en
dc.subject.other	Paraffins	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Polymers	en
dc.subject.other	Probability density function	en
dc.subject.other	Separation	en
dc.subject.other	Silicon	en
dc.subject.other	Solubility	en
dc.subject.other	Structural analysis	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Transport properties	en
dc.subject.other	Diffusivity	en
dc.subject.other	Microscopic structures	en
dc.subject.other	Molecular dynamics simulations	en
dc.subject.other	United atom force field	en
dc.subject.other	Polymeric membranes	en
dc.subject.other	membrane	en
dc.subject.other	polymer	en
dc.subject.other	separation	en
dc.subject.other	solubility	en
dc.title	Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/j.fluid.2004.08.026	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.fluid.2004.08.026	en
heal.language	English	en
heal.publicationDate	2005	en
heal.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. (c) 2004 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.doi	10.1016/j.fluid.2004.08.026	en
dc.identifier.isi	ISI:000229584900004	en
dc.identifier.volume	228-229	en
dc.identifier.spage	15	en
dc.identifier.epage	20	en