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

dc.citation.firstpage34en_US
dc.citation.journalTitleFuelen_US
dc.citation.lastpage42en_US
dc.citation.volumeNumber161en_US
dc.contributor.authorCorazza, Marcos L.en_US
dc.contributor.authorFouad, Wael A.en_US
dc.contributor.authorChapman, Walter G.en_US
dc.date.accessioned2015-10-27T18:12:09Z
dc.date.available2015-10-27T18:12:09Z
dc.date.issued2015en_US
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.en_US
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.2015.08.003en_US
dc.identifier.urihttps://hdl.handle.net/1911/81934
dc.language.isoengen_US
dc.publisherElsevier
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Elsevier.en_US
dc.subject.keywordPC-SAFTen_US
dc.subject.keywordbiodieselen_US
dc.subject.keywordalcoholsen_US
dc.subject.keywordVLEen_US
dc.subject.keywordthermodynamic modelingen_US
dc.titleApplication of molecular modeling to the vapor–liquid equilibrium of alkyl esters (biodiesel) and alcohols systemsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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