Prediction of activity coefficients in polymer and copolymer solutions using simple activity coefficient models

Pappa, GD; Voutsas, EC; Tassios, DP

dc.contributor.author	Pappa, GD	en
dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:15:04Z
dc.date.available	2014-03-01T01:15:04Z
dc.date.issued	1999	en
dc.identifier.issn	0888-5885	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13320
dc.subject	Free Volume	en
dc.subject	Molecular Simulation	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	copolymer	en
dc.subject.other	polymer	en
dc.subject.other	solvent	en
dc.subject.other	article	en
dc.subject.other	model	en
dc.subject.other	prediction	en
dc.title	Prediction of activity coefficients in polymer and copolymer solutions using simple activity coefficient models	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ie990265q	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ie990265q	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	Using an extensive database that covers activity coefficients in systems of polymers and copolymers with nonpolar and polar solvents, we test the predictive capabilities of two simple activity coefficient models: the Entropic-FV (free volume) and a recent modification of UNIFAC by Zhong et al. (Fluid Phase Equilib. 1996, 123, 97). The only information required for their application is the structure of the components and in the case of Entropic-FV also their molar volumes. The results, which include solvent and polymer activity coefficient predictions (the latter based on data from molecular simulation), indicate that both models provide satisfactory predictions-except where association is present-considering their simplicity, with the Entropic-FV one being superior to the modified UNIFAC proposed by Zhong et al. The latter, however, is a very good alternative when no accurate molar volumes are available.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Industrial and Engineering Chemistry Research	en
dc.identifier.doi	10.1021/ie990265q	en
dc.identifier.isi	ISI:000084126900054	en
dc.identifier.volume	38	en
dc.identifier.issue	12	en
dc.identifier.spage	4975	en
dc.identifier.epage	4984	en