Molecular dynamics simulation of structure and thermodynamic properties of poly(dimethylsilamethylene) and hydrocarbon solubility therein: Toward the development of novel membrane materials for hydrocarbon separation

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

dc.contributor.author	Raptis, VE	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Petrou, J	en
dc.contributor.author	Petropoulos, JH	en
dc.date.accessioned	2014-03-01T01:21:05Z
dc.date.available	2014-03-01T01:21:05Z
dc.date.issued	2004	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16060
dc.subject	Molecular Dynamic Simulation	en
dc.subject	Thermodynamic Properties	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Chemical bonds	en
dc.subject.other	Computer simulation	en
dc.subject.other	Methane	en
dc.subject.other	Organic polymers	en
dc.subject.other	Paraffins	en
dc.subject.other	Permselective membranes	en
dc.subject.other	Separation	en
dc.subject.other	Solubility	en
dc.subject.other	Thermal expansion	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Bond length	en
dc.subject.other	Cohesive energy density	en
dc.subject.other	Isothermal compressibility	en
dc.subject.other	Polydimethylsilamethylene	en
dc.subject.other	Thermal expansion coefficient	en
dc.subject.other	Molecular dynamics	en
dc.title	Molecular dynamics simulation of structure and thermodynamic properties of poly(dimethylsilamethylene) and hydrocarbon solubility therein: Toward the development of novel membrane materials for hydrocarbon separation	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma034332a	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma034332a	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	Molecular dynamics simulation is used to model the structure and thermodynamic properties of a novel rubbery polymer with promising membrane properties for hydrocarbon separation. A realistic united atom force field is developed based on extensive density functional theory quantum mechanics calculations for a model dimer and volumetric data at various temperatures and pressures. Both a constant bond length and a flexible bond length model are examined. Well-equilibrated structures of the polymer melt at various conditions are used to evaluate numerous thermodynamic properties, such as the isothermal compressibility, thermal expansion coefficient, and cohesive energy density, and structural properties, including intra- and intermolecular distribution functions and the static structure factor. The microscopic structure of the free volume of the polymer matrix and its evolution with time affects the diffusion of penetrant molecules considerably; they are calculated accurately using the Greenfield and Theodorou geometric analysis. The solubilities of various n-alkanes from methane to n-hexane at 300 and 400 K are calculated using the Widom test particle insertion technique. In all cases, simulation results are in good agreement with literature experimental data for the volumetric properties of the polymer melt and the solubility coefficients of n-alkanes in the polymer. In a forthcoming publication, the transport properties of these systems and the underlying molecular mechanisms will be examined.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma034332a	en
dc.identifier.isi	ISI:000188803000055	en
dc.identifier.volume	37	en
dc.identifier.issue	3	en
dc.identifier.spage	1102	en
dc.identifier.epage	1112	en