MOLECULAR VALIDATED MODEL FOR ADSORPTION OF PROTONATED DYE ON LDH
Autor(a) principal: | |
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Data de Publicação: | 2016 |
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=S0104-66322016000100235 |
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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Brazilian Journal of Chemical Engineering |
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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 |
_version_ |
1754213175055613952 |