Prediction of sorption of co2 in glassy atactic polystyrene at elevated pressures through a new computational scheme

Spyriouni, T; Boulougouris, GC; Theodorou, DN

dc.contributor.author	Spyriouni, T	en
dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:31:41Z
dc.date.available	2014-03-01T01:31:41Z
dc.date.issued	2009	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/19887
dc.subject.classification	Polymer Science	en
dc.subject.other	Atactic polystyrenes	en
dc.subject.other	Computational schemes	en
dc.subject.other	Deletion methods	en
dc.subject.other	Elevated pressure	en
dc.subject.other	Experimental data	en
dc.subject.other	Glassy matrices	en
dc.subject.other	High pressure	en
dc.subject.other	Higher temperatures	en
dc.subject.other	Low temperatures	en
dc.subject.other	matrix	en
dc.subject.other	Partial molar enthalpy	en
dc.subject.other	Partial Molar volume	en
dc.subject.other	Polymer swelling	en
dc.subject.other	Segmental dynamics	en
dc.subject.other	Solute molecules	en
dc.subject.other	Sorption isotherms	en
dc.subject.other	Temperature range	en
dc.subject.other	Adsorption isotherms	en
dc.subject.other	Atmospheric temperature	en
dc.subject.other	Free volume	en
dc.subject.other	Glass transition	en
dc.subject.other	Metallic glass	en
dc.subject.other	Polymers	en
dc.subject.other	Polystyrenes	en
dc.subject.other	Sorption	en
dc.subject.other	Matrix algebra	en
dc.title	Prediction of sorption of co2 in glassy atactic polystyrene at elevated pressures through a new computational scheme	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma8015294	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma8015294	en
heal.language	English	en
heal.publicationDate	2009	en
heal.abstract	A strategy allowing the computation of sorption isotherms, up to high penetrant activities, in glassy matrices has been designed. The new scheme permits an equilibrium repartition of the solute molecules in the matrix. The scheme is coupled to an efficient methodology for the calculation of the penetrant fugacity, namely, the direct particle deletion method, a generalization of the staged particle deletion method. The sorption isotherms of CO2 in atactic polystyrene (PS) and the induced polymer swelling have been calculated in the temperature range from 308 to 405 K for pressures up to 300 bar. The results compare favorably to available experimental data. Larger deviations are observed at low temperatures and high pressures, most probably due to the long relaxation times of the polymer matrix. Derivative properties, such as the partial molar volume and the partial molar enthalpy of CO2, have been calculated in good agreement with experimental findings. The segmental dynamics of PS have been analyzed, and the pressure-induced glass transition (Pg) has been calculated for various temperatures below the Tg of pure PS. The results compare well with experimental data. The analysis of the free volume of the polymer matrix in the CO2/PS systems showed higher free volumes at higher temperatures because of polymer swelling. © 2009 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma8015294	en
dc.identifier.isi	ISI:000263883000053	en
dc.identifier.volume	42	en
dc.identifier.issue	5	en
dc.identifier.spage	1759	en
dc.identifier.epage	1769	en