Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups
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 COSM...
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Brazilian Society of Chemical Engineering
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doaj-256fa2f5273e403a9b6e940d794f7eee2020-11-24T23:47:17ZengBrazilian Society of Chemical EngineeringBrazilian Journal of Chemical Engineering0104-66321678-43832013-03-01301111Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groupsR. P. GerberR. P. SoaresCurrently, 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.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002COSMO-SACIDACMOPACQuantum mechanicalUNIFAC |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
R. P. Gerber R. P. Soares |
spellingShingle |
R. P. Gerber R. P. Soares Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups Brazilian Journal of Chemical Engineering COSMO-SAC IDAC MOPAC Quantum mechanical UNIFAC |
author_facet |
R. P. Gerber R. P. Soares |
author_sort |
R. P. Gerber |
title |
Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups |
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 |
publisher |
Brazilian Society of Chemical Engineering |
series |
Brazilian Journal of Chemical Engineering |
issn |
0104-6632 1678-4383 |
publishDate |
2013-03-01 |
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. |
topic |
COSMO-SAC IDAC MOPAC Quantum mechanical UNIFAC |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100002 |
work_keys_str_mv |
AT rpgerber assessingthereliabilityofpredictiveactivitycoefficientmodelsformoleculesconsistingofseveralfunctionalgroups AT rpsoares assessingthereliabilityofpredictiveactivitycoefficientmodelsformoleculesconsistingofseveralfunctionalgroups |
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1725490489656868864 |