An evaluation of the performance of the Cubic-Plus-Association equation of state in mixtures of non-polar, polar and associating compounds: Towards a single model for non-polymeric systems

Voutsas, E; Perakis, C; Pappa, G; Tassios, D

dc.contributor.author	Voutsas, E	en
dc.contributor.author	Perakis, C	en
dc.contributor.author	Pappa, G	en
dc.contributor.author	Tassios, D	en
dc.date.accessioned	2014-03-01T01:25:53Z
dc.date.available	2014-03-01T01:25:53Z
dc.date.issued	2007	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17799
dc.subject	Association	en
dc.subject	Binary	en
dc.subject	CPA	en
dc.subject	Multicomponent	en
dc.subject	PC-SAFT	en
dc.subject	Phase equilibrium	en
dc.subject	Polar	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Binary mixtures	en
dc.subject.other	Hydrogen bonds	en
dc.subject.other	Mathematical models	en
dc.subject.other	Molecular structure	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Association	en
dc.subject.other	PC-SAFT	en
dc.subject.other	Equations of state	en
dc.subject.other	Binary mixtures	en
dc.subject.other	Equations of state	en
dc.subject.other	Hydrogen bonds	en
dc.subject.other	Mathematical models	en
dc.subject.other	Molecular structure	en
dc.subject.other	Phase equilibria	en
dc.title	An evaluation of the performance of the Cubic-Plus-Association equation of state in mixtures of non-polar, polar and associating compounds: Towards a single model for non-polymeric systems	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.fluid.2007.07.051	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.fluid.2007.07.051	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	The aim of this work is to investigate the possibility of identifying a single model that will be able to accurately describe the phase equilibrium in non-polymeric systems, which involve non-polar, polar and hydrogen bonding compounds. To this purpose the Cubic-Plus-Association (CPA) EoS, developed in this laboratory about 10 years ago, is examined in the correlation of phase equilibrium in binary systems and prediction of multicomponent phase equilibrium from binary data. When possible the results of the CPA EoS are compared with those obtained from the PC-SAFT EoS. To account for dipolar or quadrupolar interactions, present when molecules such as acetone or carbon dioxide are involved, these molecules are treated using the concept of ""pseudo-association"", i.e. as being able to act as associating compounds. This approach renders CPA applicable to systems that involve polar compounds without the need of extra terms to account for polar and/or quadrupolar interactions. It is concluded that CPA, coupled with the ""pseudo-association"" approach for polar molecules, represents a model that is able to accurately describe the phase equilibrium in a variety of binary systems involving non-polar, polar and hydrogen bonding compounds and provide satisfactory prediction of multicomponent phase equilibrium from binary data. © 2007 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.doi	10.1016/j.fluid.2007.07.051	en
dc.identifier.isi	ISI:000251194400048	en
dc.identifier.volume	261	en
dc.identifier.issue	1-2	en
dc.identifier.spage	343	en
dc.identifier.epage	350	en