MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH

Detalhes bibliográficos
Autor(a) principal: Braga,B. M.
Data de Publicação: 2016
Outros Autores: Gonçalves,D. V., Paiva,M. A. G., Lucena,S. M. 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=S0104-66322016000100235
Resumo: Abstract Hydrotalcite-like compounds are anionic clays of scientific and technological interest for their use as ion exchange materials, catalysts and modified electrodes. Surface phenomenon are important for all these applications. Although conventional analytical methods have enabled progress in understanding the behavior of anionic clays in solution, an evaluation at the atomic scale of the dynamics of their ionic interactions has never been performed. Molecular simulation has become an extremely useful tool to provide this perspective. Our purpose is to validate a simplified model for the adsorption of 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid (MBSA), a prototype molecule of anionic dyes, onto a hydrotalcite surface. Monte Carlo simulations were performed in the canonical ensemble with MBSA ions and a pore model of hydrotalcite using UFF and ClayFF force fields. The proposed molecular model has allowed us to reproduce experimental data of atomic force microscopy. Influences of protonation during the adsorption process are also presented.
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spelling MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDHAdsorptionHydrotalciteDyeMolecular simulationAbstract Hydrotalcite-like compounds are anionic clays of scientific and technological interest for their use as ion exchange materials, catalysts and modified electrodes. Surface phenomenon are important for all these applications. Although conventional analytical methods have enabled progress in understanding the behavior of anionic clays in solution, an evaluation at the atomic scale of the dynamics of their ionic interactions has never been performed. Molecular simulation has become an extremely useful tool to provide this perspective. Our purpose is to validate a simplified model for the adsorption of 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid (MBSA), a prototype molecule of anionic dyes, onto a hydrotalcite surface. Monte Carlo simulations were performed in the canonical ensemble with MBSA ions and a pore model of hydrotalcite using UFF and ClayFF force fields. The proposed molecular model has allowed us to reproduce experimental data of atomic force microscopy. Influences of protonation during the adsorption process are also presented.Brazilian Society of Chemical Engineering2016-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322016000100235Brazilian Journal of Chemical Engineering v.33 n.1 2016reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/0104-6632.20160331s00003451info:eu-repo/semantics/openAccessBraga,B. M.Gonçalves,D. V.Paiva,M. A. G.Lucena,S. M. P.eng2016-07-06T00:00:00Zoai:scielo:S0104-66322016000100235Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2016-07-06T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false
dc.title.none.fl_str_mv MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
title MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
spellingShingle MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
Braga,B. M.
Adsorption
Hydrotalcite
Dye
Molecular simulation
title_short MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
title_full MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
title_fullStr MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
title_full_unstemmed MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
title_sort MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
author Braga,B. M.
author_facet Braga,B. M.
Gonçalves,D. V.
Paiva,M. A. G.
Lucena,S. M. P.
author_role author
author2 Gonçalves,D. V.
Paiva,M. A. G.
Lucena,S. M. P.
author2_role author
author
author
dc.contributor.author.fl_str_mv Braga,B. M.
Gonçalves,D. V.
Paiva,M. A. G.
Lucena,S. M. P.
dc.subject.por.fl_str_mv Adsorption
Hydrotalcite
Dye
Molecular simulation
topic Adsorption
Hydrotalcite
Dye
Molecular simulation
description Abstract Hydrotalcite-like compounds are anionic clays of scientific and technological interest for their use as ion exchange materials, catalysts and modified electrodes. Surface phenomenon are important for all these applications. Although conventional analytical methods have enabled progress in understanding the behavior of anionic clays in solution, an evaluation at the atomic scale of the dynamics of their ionic interactions has never been performed. Molecular simulation has become an extremely useful tool to provide this perspective. Our purpose is to validate a simplified model for the adsorption of 5-benzoyl-4-hydroxy-2-methoxy-benzenesulfonic acid (MBSA), a prototype molecule of anionic dyes, onto a hydrotalcite surface. Monte Carlo simulations were performed in the canonical ensemble with MBSA ions and a pore model of hydrotalcite using UFF and ClayFF force fields. The proposed molecular model has allowed us to reproduce experimental data of atomic force microscopy. Influences of protonation during the adsorption process are also presented.
publishDate 2016
dc.date.none.fl_str_mv 2016-03-01
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=S0104-66322016000100235
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322016000100235
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/0104-6632.20160331s00003451
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.33 n.1 2016
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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