A combinatorial activity coefficient model for symmetric and asymmetric mixtures

Voutsas, EC; Kalospiros, NS; Tassios, DP

dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Kalospiros, NS	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:10:32Z
dc.date.available	2014-03-01T01:10:32Z
dc.date.issued	1995	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/11406
dc.subject	Activity coefficients	en
dc.subject	Combinatorial expression	en
dc.subject	Free-volume	en
dc.subject	Mixtures of alkanes	en
dc.subject	Monte Carlo simulations	en
dc.subject	Polymer solutions	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Forecasting	en
dc.subject.other	Mathematical models	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Paraffins	en
dc.subject.other	Polymers	en
dc.subject.other	Solvents	en
dc.subject.other	Combinatorial activity coefficient	en
dc.subject.other	Free volume	en
dc.subject.other	Molar volume	en
dc.subject.other	Supercritical fluids	en
dc.subject.other	Mixtures	en
dc.title	A combinatorial activity coefficient model for symmetric and asymmetric mixtures	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/0378-3812(95)02718-T	en
heal.identifier.secondary	http://dx.doi.org/10.1016/0378-3812(95)02718-T	en
heal.language	English	en
heal.publicationDate	1995	en
heal.abstract	A new combinatorial activity coefficient model, based on the Staverman-Guggenheim (SG) one, is developed in this study. It involves a system-dependent exponent, determined from the size ratio of its components only, and is useful for group-contribution models. The model, referred to as R-UNIFAC, is applied to the prediction of activity coefficients in the following nearly athermal mixtures: (a) alkane / alkane mixtures; (b) alkane / polymer mixtures; (c) polymer / solvent mixtures, where the activity coefficient data were obtained by constant-pressure Monte Carlo simulations. For all these mixtures the residual contribution to the activity coefficient is expected to be close to zero. The new model yields satisfactory predictions for all systems considered, independently of system asymmetry, comparable to those obtained with free-volume models such as the Entropic-FV and p-FV ones. It has the advantage, however, that it does not require pure-component liquid molar volumes and, thus, is directly applicable to systems containing compounds where such volumes are not accurately known or supercritical fluids. © 1995.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.doi	10.1016/0378-3812(95)02718-T	en
dc.identifier.isi	ISI:A1995RL53000001	en
dc.identifier.volume	109	en
dc.identifier.issue	1	en
dc.identifier.spage	1	en
dc.identifier.epage	15	en