Prediction of phase equilibria in binary aqueous systems containing alkanes, cycloalkanes, and alkenes with the cubic-plus-association equation of state

Yakoumis, LV; Kontogeorgis, GM; Voutsas, EC; Hendriks, EM; Tassios, DP

dc.contributor.author	Yakoumis, LV	en
dc.contributor.author	Kontogeorgis, GM	en
dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Hendriks, EM	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:14:04Z
dc.date.available	2014-03-01T01:14:04Z
dc.date.issued	1998	en
dc.identifier.issn	0888-5885	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12850
dc.subject	Equation of state	en
dc.subject	Phase equilibrium	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Aromatic hydrocarbons	en
dc.subject.other	Association reactions	en
dc.subject.other	Binary mixtures	en
dc.subject.other	Equations of state of liquids	en
dc.subject.other	Hydrogen bonds	en
dc.subject.other	Mathematical models	en
dc.subject.other	Molecular weight	en
dc.subject.other	Olefins	en
dc.subject.other	Paraffins	en
dc.subject.other	Perturbation techniques	en
dc.subject.other	Solubility	en
dc.subject.other	Vapor pressure	en
dc.subject.other	Cubic-plus-association equation of state	en
dc.subject.other	Soave-Redlich-Kwong cubic equation of state	en
dc.subject.other	Phase equilibria	en
dc.subject.other	equation of state	en
dc.subject.other	phase equilibrium model	en
dc.title	Prediction of phase equilibria in binary aqueous systems containing alkanes, cycloalkanes, and alkenes with the cubic-plus-association equation of state	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ie970947i	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ie970947i	en
heal.language	English	en
heal.publicationDate	1998	en
heal.abstract	The cubic-plus-association (CPA) equation of state (EoS) is applied in this study to binary aqueous mixtures containing hydrocarbons. The CPA EoS combines the Soave-Redlich-Kwong (SRK) cubic equation of state for the part and perturbation theory for the chemical (association) part. Rigorous expressions for the contribution of the association term to the pressure and to the chemical potential, which do not include any derivatives of the mole fraction of molecules i not bonded at site A (X(A)(i)), are presented. Three different association models for water have been considered depending on the number of hydrogen bonding sites per water molecule: the two-, three-, and four-site models. Successful correlation of both vapor pressures and saturated liquid volumes is obtained with all three models. However, satisfactory correlation results of the mutual solubilities of water/aliphatic hydrocarbon systems are obtained only with the four-site model using a single interaction parameter (k(ij)) in the attractive term of the EoS. A generalized expression of k(ij) as a function of the molecular weight of the members of the homologous series is presented, something that allows CPA to be used as a predictive tool. Very satisfactory prediction results are obtained, comparable to the correlation ones of the SAFT EoS for the water solubility in the hydrocarbon-rich phase and orders of magnitude better for the hydrocarbon solubility in the water-rich phase. Satisfactory predictions are also obtained for the vapor-phase compositions and the three-phase equilibrium pressures.The phase equilibria in binary aqueous mixtures containing hydrocarbons are studied using the cubic-plus-association (CPA) equation of state (EoS). Rigorous expressions for the contribution of the association term to the pressure and to the chemical potential are presented. Three different association models for water are considered depending on the number of hydrogen bonding sites per water molecule. Successful correlation of both vapor pressures and saturated liquid volumes is obtained with the three models. However, satisfactory correlation results of the mutual solubilities of water/aliphatic hydrocarbon systems are obtained only with the four-site model using a single interaction parameter in the attractive term of the EoS.	en
heal.publisher	ACS, Washington, DC, United States	en
heal.journalName	Industrial and Engineering Chemistry Research	en
dc.identifier.doi	10.1021/ie970947i	en
dc.identifier.isi	ISI:000076369900045	en
dc.identifier.volume	37	en
dc.identifier.issue	10	en
dc.identifier.spage	4175	en
dc.identifier.epage	4182	en