Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups
Autor(a) principal: | |
---|---|
Data de Publicação: | 2013 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Chemical Engineering |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002 |
Resumo: | Currently, 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 multi-functional or more complex molecules, reaffirming its future prospects. |
id |
ABEQ-1_8c6aa3d73a140258a00d63819558d083 |
---|---|
oai_identifier_str |
oai:scielo:S0104-66322013000100002 |
network_acronym_str |
ABEQ-1 |
network_name_str |
Brazilian Journal of Chemical Engineering |
repository_id_str |
|
spelling |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groupsCOSMO-SACIDACMOPACQuantum mechanicalUNIFACCurrently, 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 multi-functional or more complex molecules, reaffirming its future prospects.Brazilian Society of Chemical Engineering2013-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002Brazilian Journal of Chemical Engineering v.30 n.1 2013reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/S0104-66322013000100002info:eu-repo/semantics/openAccessGerber,R. P.Soares,R. P.eng2013-03-01T00:00:00Zoai:scielo:S0104-66322013000100002Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2013-03-01T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false |
dc.title.none.fl_str_mv |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
title |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
spellingShingle |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups Gerber,R. P. COSMO-SAC IDAC MOPAC Quantum mechanical UNIFAC |
title_short |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
title_full |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
title_fullStr |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
title_full_unstemmed |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
title_sort |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
author |
Gerber,R. P. |
author_facet |
Gerber,R. P. Soares,R. P. |
author_role |
author |
author2 |
Soares,R. P. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Gerber,R. P. Soares,R. P. |
dc.subject.por.fl_str_mv |
COSMO-SAC IDAC MOPAC Quantum mechanical UNIFAC |
topic |
COSMO-SAC IDAC MOPAC Quantum mechanical UNIFAC |
description |
Currently, 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 multi-functional or more complex molecules, reaffirming its future prospects. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-03-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0104-66322013000100002 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Brazilian Society of Chemical Engineering |
publisher.none.fl_str_mv |
Brazilian Society of Chemical Engineering |
dc.source.none.fl_str_mv |
Brazilian Journal of Chemical Engineering v.30 n.1 2013 reponame:Brazilian Journal of Chemical Engineering instname:Associação Brasileira de Engenharia Química (ABEQ) instacron:ABEQ |
instname_str |
Associação Brasileira de Engenharia Química (ABEQ) |
instacron_str |
ABEQ |
institution |
ABEQ |
reponame_str |
Brazilian Journal of Chemical Engineering |
collection |
Brazilian Journal of Chemical Engineering |
repository.name.fl_str_mv |
Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ) |
repository.mail.fl_str_mv |
rgiudici@usp.br||rgiudici@usp.br |
_version_ |
1754213173874917376 |