NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS
Autor(a) principal: | |
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Data de Publicação: | 2019 |
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=S0104-66322019000100587 |
Resumo: | ABSTRACT In the present work, some numerical and computational aspects of COSMO-based activity coefficient models were explored. The residual contribution in such models rely on the so called self-consistency equation. This equation does not have a closed-form solution and is usually solved by the successive substitution method. The performance of a classical Newton-Raphson method was tested in solving the self-consistency equation. The results obtained by the Newton implementation and by successive substitution agreed within the convergence tolerance. The CPU times for solving the model using both methods also were compared. Contradicting the usual experience, it was observed that the Newton method becomes slower than successive substitution when the number of components (or number of COSMO segments) in the mixture increases. An analysis of the number of floating point operations required showed the same, Newton’s method will be faster only for small systems. |
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Brazilian Journal of Chemical Engineering |
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NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELSCOSMO-RSCOSMO-SACF-SACNewtonQuasi-NewtonABSTRACT In the present work, some numerical and computational aspects of COSMO-based activity coefficient models were explored. The residual contribution in such models rely on the so called self-consistency equation. This equation does not have a closed-form solution and is usually solved by the successive substitution method. The performance of a classical Newton-Raphson method was tested in solving the self-consistency equation. The results obtained by the Newton implementation and by successive substitution agreed within the convergence tolerance. The CPU times for solving the model using both methods also were compared. Contradicting the usual experience, it was observed that the Newton method becomes slower than successive substitution when the number of components (or number of COSMO segments) in the mixture increases. An analysis of the number of floating point operations required showed the same, Newton’s method will be faster only for small systems.Brazilian Society of Chemical Engineering2019-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322019000100587Brazilian Journal of Chemical Engineering v.36 n.1 2019reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/0104-6632.20190361s20170574info:eu-repo/semantics/openAccessPossani,Luiz F. K.Soares,Rafael de P.eng2019-07-10T00:00:00Zoai:scielo:S0104-66322019000100587Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2019-07-10T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false |
dc.title.none.fl_str_mv |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
title |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
spellingShingle |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS Possani,Luiz F. K. COSMO-RS COSMO-SAC F-SAC Newton Quasi-Newton |
title_short |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
title_full |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
title_fullStr |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
title_full_unstemmed |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
title_sort |
NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS |
author |
Possani,Luiz F. K. |
author_facet |
Possani,Luiz F. K. Soares,Rafael de P. |
author_role |
author |
author2 |
Soares,Rafael de P. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Possani,Luiz F. K. Soares,Rafael de P. |
dc.subject.por.fl_str_mv |
COSMO-RS COSMO-SAC F-SAC Newton Quasi-Newton |
topic |
COSMO-RS COSMO-SAC F-SAC Newton Quasi-Newton |
description |
ABSTRACT In the present work, some numerical and computational aspects of COSMO-based activity coefficient models were explored. The residual contribution in such models rely on the so called self-consistency equation. This equation does not have a closed-form solution and is usually solved by the successive substitution method. The performance of a classical Newton-Raphson method was tested in solving the self-consistency equation. The results obtained by the Newton implementation and by successive substitution agreed within the convergence tolerance. The CPU times for solving the model using both methods also were compared. Contradicting the usual experience, it was observed that the Newton method becomes slower than successive substitution when the number of components (or number of COSMO segments) in the mixture increases. An analysis of the number of floating point operations required showed the same, Newton’s method will be faster only for small systems. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-03-01 |
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=S0104-66322019000100587 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322019000100587 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/0104-6632.20190361s20170574 |
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.36 n.1 2019 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_ |
1754213176372625408 |