Thermodynamic modeling of the water + acetic acid + CO2 system: The importance of the number of association sites of water and of the nonassociation contribution for the CPA and SAFT-type models

Perakis, CA; Voutsas, EC; Magoulas, KG; Tassios, DP

dc.contributor.author	Perakis, CA	en
dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Magoulas, KG	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:27:28Z
dc.date.available	2014-03-01T01:27:28Z
dc.date.issued	2007	en
dc.identifier.issn	0888-5885	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18461
dc.subject	Acetic Acid	en
dc.subject	Thermodynamic Model	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Acetic acid	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Equations of state	en
dc.subject.other	Mathematical models	en
dc.subject.other	Binary data	en
dc.subject.other	Cubic plus association (CPA)	en
dc.subject.other	Thermodynamic modeling	en
dc.subject.other	Ternary systems	en
dc.subject.other	Acetic acid	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Equations of state	en
dc.subject.other	Mathematical models	en
dc.subject.other	Ternary systems	en
dc.title	Thermodynamic modeling of the water + acetic acid + CO2 system: The importance of the number of association sites of water and of the nonassociation contribution for the CPA and SAFT-type models	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ie0609416	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ie0609416	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	Modeling of the water + acetic acid + CO2 system with the cubic plus association (CPA) equation of state (EoS) is presented involving correlation of the binary data and prediction of the ternary one, yielding very satisfactory results. The number of necessary association sites of water in CPA is investigated with an emphasis on the very difficult to model water + acetic acid binary. The results are compared with those of two SAFT-type models, the original and the simplified one (SSAFT), which use the same association term as CPA. The nonassociation contribution (physical part) in the CPA and the two SAFT models is examined, based on the results using the same association sites for water. It is concluded that the optimum number of sites for water depends on the other compounds present and, furthermore, that the nonassociation contribution of SAFT or SSAFT-in spite of its complexity-does not offer any advantage over the simple cubic EoS. © 2007 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Industrial and Engineering Chemistry Research	en
dc.identifier.doi	10.1021/ie0609416	en
dc.identifier.isi	ISI:000243682900032	en
dc.identifier.volume	46	en
dc.identifier.issue	3	en
dc.identifier.spage	932	en
dc.identifier.epage	938	en