NUMERICAL AND COMPUTATIONAL ASPECTS OF COSMO-BASED ACTIVITY COEFFICIENT MODELS

Detalhes bibliográficos
Autor(a) principal: Possani,Luiz F. K.
Data de Publicação: 2019
Outros Autores: Soares,Rafael de P.
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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spelling 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
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