A molecular simulation-based method for the estimation of activity coefficients for alkane solutions

Kontogeorgis, GM; Voutsas, EC; Tassios, DP

dc.contributor.author	Kontogeorgis, GM	en
dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:11:36Z
dc.date.available	2014-03-01T01:11:36Z
dc.date.issued	1996	en
dc.identifier.issn	0009-2509	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/11731
dc.subject	Experimental Data	en
dc.subject	Free Volume	en
dc.subject	Molecular Simulation	en
dc.subject	Phase Equilibrium	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Estimation	en
dc.subject.other	Mathematical models	en
dc.subject.other	Numerical methods	en
dc.subject.other	Organic polymers	en
dc.subject.other	Organic solvents	en
dc.subject.other	Activity coefficients	en
dc.subject.other	Alkane solutions	en
dc.subject.other	Free volume	en
dc.subject.other	Molecular simulation	en
dc.subject.other	Paraffins	en
dc.title	A molecular simulation-based method for the estimation of activity coefficients for alkane solutions	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/0009-2509(95)00400-9	en
heal.identifier.secondary	http://dx.doi.org/10.1016/0009-2509(95)00400-9	en
heal.language	English	en
heal.publicationDate	1996	en
heal.abstract	In a recent study Sheng et al. (1995, A.I.Ch.E.J. 41 (10) 2306 2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (Y1/(∞)) and of the polymer in the solvent (Y2/(∞)) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC460). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities).In a recent study Sheng et al. (1995, A.I.Ch.E.J. 41 (10) 2306-2313) presented activity coefficients calculated by molecular simulation (MS) for athermal model polymer-solvent systems. Both activity coefficients of the monomeric solvent in the polymer (γ1∞) and of the polymer in the solvent (γ2∞) were calculated at infinite dilution conditions. The MS data cover a broad range of system asymmetry with respect to size in the area of oligomer-solvent mixtures (up to segment ratio 60/1 which corresponds to e.g. a system of n-heptane with nC460). The MS results were compared with classical and recently proposed free-volume (FV) activity coefficient models in order to conclude on the suitability of the models for phase equilibrium calculations for asymmetric systems. On the basis of the work by Sheng et al., extrapolation methods for estimating the activity coefficient of a solvent and that of a polymer in real solvent-polymer systems are developed here. The so-obtained MS-based activity coefficients are compared with experimental data (in the case of solvent activities) and with the predictions of various activity coefficients models (in the case of polymer activities).	en
heal.publisher	Pergamon Press Inc, Tarrytown, NY, United States	en
heal.journalName	Chemical Engineering Science	en
dc.identifier.doi	10.1016/0009-2509(95)00400-9	en
dc.identifier.isi	ISI:A1996UN15900008	en
dc.identifier.volume	51	en
dc.identifier.issue	12	en
dc.identifier.spage	3247	en
dc.identifier.epage	3255	en