Determination Of Enthalpies Of Formation Of Fatty Acids And Esters By Density Functional Theory Calculations With An Empirical Correction

dc.creatorSilva
dc.creatorMarcos V. D.; Custodio
dc.creatorRogerio; Miranda Reis
dc.creatorMiria Hespanhol
dc.date2015-OCT
dc.date2016-06-07T13:20:24Z
dc.date2016-06-07T13:20:24Z
dc.date.accessioned2018-03-29T01:40:26Z
dc.date.available2018-03-29T01:40:26Z
dc.identifier
dc.identifierDetermination Of Enthalpies Of Formation Of Fatty Acids And Esters By Density Functional Theory Calculations With An Empirical Correction. Amer Chemical Soc, v. 54, p. 9545-9549 OCT-2015.
dc.identifier0888-5885
dc.identifierWOS:000362628500004
dc.identifier10.1021/acs.iecr.5b02580
dc.identifierhttp://pubs.acs.org/doi/abs/10.1021/acs.iecr.5b02580
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/242879
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1306577
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionScarcity of reliable thermochemical data of biodiesel molecules motivated the use of computational calculations to accurately predict standard enthalpies of formation of fatty acids and esters by combining B3LYP/6-311+G(d,p) calculations with an empirical correction. This correction is based on information on the molecular structure and is optimized by using the least-squares method to minimize the deviation between theoretical and experimental enthalpies for some fatty acids and esters. The mean absolute deviation between calculated and experimental enthalpies decreased from 122.3 to 5.3 kJ mol(-1) when the parametric correction equation was applied to the B3LYP/6-311+G(d,p) results for fatty acid molecules. The calculated data were used to estimate thermochemical properties of the esterification reactions of oleic and linoleic acids with methanol. Results confirmed the endothermic and the nonspontaneous characteristics of these reactions. Thus, the proposed correction is a suitable alternative to calculate thermodynamic properties of fatty acids and esters, with remarkable accuracy and low computational cost.
dc.description54
dc.description39
dc.description
dc.description9545
dc.description9549
dc.descriptionFundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAEPEX-UNICAMP (Fundo de Apoio ao Ensino, a Pesquisa e a Extensao da UNICAMP)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [2013/08293-7]
dc.description
dc.description
dc.description
dc.languageen
dc.publisherAMER CHEMICAL SOC
dc.publisher
dc.publisherWASHINGTON
dc.relationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
dc.rightsfechado
dc.sourceWOS
dc.subjectHeat
dc.subjectEquilibrium
dc.subjectPrediction
dc.subjectAlcohols
dc.subjectMethyl
dc.titleDetermination Of Enthalpies Of Formation Of Fatty Acids And Esters By Density Functional Theory Calculations With An Empirical Correction
dc.typeArtículos de revistas


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