Application of molecular modeling to the vapor–liquid equilibrium of alkyl esters (biodiesel) and alcohols systems

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dc.citation.firstpage34
dc.citation.journalTitleFuel
dc.citation.lastpage42
dc.citation.volumeNumber161
dc.contributor.authorCorazza, Marcos L.
dc.contributor.authorFouad, Wael A.
dc.contributor.authorChapman, Walter G.
dc.date.accessioned2015-10-27T18:12:09Z
dc.date.available2015-10-27T18:12:09Z
dc.date.issued2015
dc.description.abstractThis work is focused on the thermodynamic modeling of systems related to biodiesel processing using the Perturbed Chain form of the Statistical Associating Fluid Theory (PC-SAFT). Different binary ester + ester and methanol or ethanol + ester systems were investigated. The PC-SAFT equation of state was able to predict the vapor–liquid equilibrium and solid–liquid equilibrium of different esters + esters binary systems. Furthermore, using a transferable cross-association parameters approach, the phase behavior of alcohols + alkyl esters of biodiesel was successfully predicted for a wide range of pressure and temperature conditions. Polar interactions seem to play a minor role in determining the phase behavior of mixtures considered in this work.
dc.identifier.citationCorazza, Marcos L., Fouad, Wael A. and Chapman, Walter G.. "Application of molecular modeling to the vapor–liquid equilibrium of alkyl esters (biodiesel) and alcohols systems." <i>Fuel,</i> 161, (2015) Elsevier: 34-42. http://dx.doi.org/10.1016/j.fuel.2015.08.003.
dc.identifier.doihttp://dx.doi.org/10.1016/j.fuel.2015.08.003
dc.identifier.urihttps://hdl.handle.net/1911/81934
dc.language.isoeng
dc.publisherElsevier
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Elsevier.
dc.subject.keywordPC-SAFT
dc.subject.keywordbiodiesel
dc.subject.keywordalcohols
dc.subject.keywordVLE
dc.subject.keywordthermodynamic modeling
dc.titleApplication of molecular modeling to the vapor–liquid equilibrium of alkyl esters (biodiesel) and alcohols systems
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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