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dc.contributor.authorGerber, Renan Pereirapt_BR
dc.contributor.authorSoares, Rafael de Pelegrinipt_BR
dc.date.accessioned2013-07-16T01:45:10Zpt_BR
dc.date.issued2013pt_BR
dc.identifier.issn0104-6632pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/75900pt_BR
dc.description.abstractCurrently, the most successful predictive models for activity coefficients are those based on functional groups such as UNIFAC. In contrast, these models require a large amount of experimental data for the determination of their parameter matrix. A more recent alternative is the models based on COSMO, for which only a small set of universal parameters must be calibrated. In this work, a recalibrated COSMO-SAC model was compared with the UNIFAC (Do) model employing experimental infinite dilution activity coefficient data for 2236 non-hydrogen-bonding binary mixtures at different temperatures. As expected, UNIFAC (Do) presented better overall performance, with a mean absolute error of 0.12 ln-units against 0.22 for our COSMO-SAC implementation. However, in cases involving molecules with several functional groups or when functional groups appear in an unusual way, the deviation for UNIFAC was 0.44 as opposed to 0.20 for COSMO-SAC. These results show that COSMO-SAC provides more reliable predictions for multifunctional or more complex molecules, reaffirming its future prospects.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofBrazilian journal of chemical engineering. São Paulo, SP. vol. 30, no. 1 (Jan./Mar. 2013), p. 1-11pt_BR
dc.rightsOpen Accessen
dc.subjectCOSMO-SACen
dc.subjectProcessos químicospt_BR
dc.subjectOtimizaçãopt_BR
dc.subjectIDACen
dc.subjectMOPACen
dc.subjectQuantum mechanicalen
dc.subjectUNIFACen
dc.titleAssessing the reliability of predictive activity coefficient models for molecules consisting of several functional groupspt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb000877892pt_BR
dc.type.originNacionalpt_BR


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