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Semi-empirical models and a cubic equation of state for correlation of solids solubility in scCO(2): dyes and calix[4]arenes as illustrative exemples

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dc.contributor.authorCoelho, Jose
dc.contributor.authorFilipe, Rui
dc.contributor.authorNaydenova, Greta P.
dc.contributor.authorYankov, Dragomir S.
dc.contributor.authorStateva, Roumiana P.
dc.date.accessioned2016-12-21T13:41:19Z
dc.date.available2016-12-21T13:41:19Z
dc.date.issued2016
dc.description.abstractKnowledge of a compound's solubility in the supercritical solvent is crucial to the definition of the optimal operating conditions and consequently to the development of supercritical applications. The present paper examines the performance of two of the most widely used groups of models for correlating the solubility of solid solutes in supercritical carbon dioxide – equations of state (EoSs) and semi-empirical density based models. The Soave-Kwong-Redlich (SRK) EoS with the one-fluid van der Waals mixing rule represents cubic EoSs, while the group of the density-based models includes Chrastil, Kumar and Johnston, Bartle et al., Méndez-Santiago and Teja, Garlapati and Madras, Nejad et al. and Khansary et al. models. The seven solutes chosen as illustrative examples are compounds of interest to the dry dyeing processing techniques and biotechnological processes and have diverse structural complexity. The results obtained reveal that the more recently advocated density-based models (Garlapati and Madras, Nejad et al. and Khansary et al. models) perform better with overall average absolute deviations, AARD, of 6.5, 9.0 and 9.3%, respectively. The 6.7% overall AARD for the SRK CEoS is acceptable and it can be used as a reliable thermodynamic model to predict the solubility of any compound for which there is no sufficient experimental data available.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationCOELHO, José; [et al] - Semi-empirical models and a cubic equation of state for correlation of solids solubility in scCO(2): dyes and calix[4]arenes as illustrative exemples. Fluid Phase Equilibria. Vol. 426 (2016), pp. 37-46. [Consult. 20-12-2016]. Disponível na internet <URL: http://ac.els-cdn.com/S0378381216300267/1-s2.0-S0378381216300267-main.pdf?_tid=2a1dc522-c695-11e6-aa35-00000aacb360&acdnat=1482225644_9e7aedac656817079d226322c0d5ea16>. ISSN: 0378-3812.pt_PT
dc.identifier.doihttp://dx.doi.org/10.1016/j.fluid.2016.01.026pt_PT
dc.identifier.issn0378-3812
dc.identifier.urihttp://hdl.handle.net/10400.21/6644
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0378381216300267pt_PT
dc.subjectCubic equations of statept_PT
dc.subjectSemi-empirical modelspt_PT
dc.subjectSolid solubility correlationpt_PT
dc.subjectSupercritical fluidspt_PT
dc.subjectCarbon dioxidept_PT
dc.titleSemi-empirical models and a cubic equation of state for correlation of solids solubility in scCO(2): dyes and calix[4]arenes as illustrative exemplespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage46pt_PT
oaire.citation.startPage37pt_PT
oaire.citation.titleFluid Phase Equilibriapt_PT
oaire.citation.volume426pt_PT
person.familyNameCoelho
person.familyNameFilipe
person.givenNameJose
person.givenNameRui
person.identifierR-000-84M
person.identifier1334412
person.identifier.ciencia-idD716-31DF-8371
person.identifier.ciencia-id5614-1790-85E3
person.identifier.orcid0000-0001-8118-0864
person.identifier.orcid0000-0002-7093-316X
person.identifier.ridG-2626-2011
person.identifier.ridB-4925-2008
person.identifier.scopus-author-id7101841005
person.identifier.scopus-author-id22034515600
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublicationec13b922-f442-44fa-bb07-7c2e0bebbe6d
relation.isAuthorOfPublication3b09f56b-af84-484b-a34c-70c1c77053a2
relation.isAuthorOfPublication.latestForDiscoveryec13b922-f442-44fa-bb07-7c2e0bebbe6d

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