1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis

The swelling behaviour of poly(styrene-co-divinylbenzene), P(S-DVB), ion exchange resins in 1-butanol (BuOH) has been studied by means of atomistic classical molecular dynamics simulations (MD). The topological characteristics reported for the resin in the dry state, which exhibited complex internal...

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Autores: Pérez-Maciá, María Ángeles, Curcó Cantarell, David, Bringué Tomàs, Roger, Iborra Urios, Montserrat, Rodriguez-Ropero, Francisco, van der Vegt, N.F.A., Alemán, Carlos
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/158575
Acceso en línea:https://hdl.handle.net/2445/158575
Access Level:acceso abierto
Palabra clave:Alcohol butílic
Bescanvi iònic
Catàlisi
Butanol
Ion exchange
Catalysis
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spelling 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysisPérez-Maciá, María ÁngelesCurcó Cantarell, DavidBringué Tomàs, RogerIborra Urios, MontserratRodriguez-Ropero, Franciscovan der Vegt, N.F.A.Alemán, CarlosAlcohol butílicBescanvi iònicCatàlisiButanolIon exchangeCatalysisThe swelling behaviour of poly(styrene-co-divinylbenzene), P(S-DVB), ion exchange resins in 1-butanol (BuOH) has been studied by means of atomistic classical molecular dynamics simulations (MD). The topological characteristics reported for the resin in the dry state, which exhibited complex internal loops (macropores), were considered for the starting models used to examine the swelling induced by BuOH contents ranging from 10% to 50% w/w. Experimental measurements using a laser diffraction particle size analyzer indicate that swelling causes a volume variation with respect to the dry resin of 21%. According to MD simulations, such a volume increment corresponds to a BuOH absorption of 31-32% w/w, which is in excellent agreement with the indirect experimental estimation (i.e. 31% w/w). Simulations reveal that, independently of the content of BuOH, the density of the swelled resin is higher than that of the dry resin, evidencing that the alcohol provokes important structural changes in the polymeric matrix. Thus, BuOH molecules cause a collapse of the resin macropores when the content of alcohol is ≤20% w/w. In contrast, when the concentration of BuOH is close to the experimental value (∼30% w/w), P(S-DVB) chains remain separated by pores faciliting the access of the reactants to the reaction centers. On the other hand, evaluation of both bonding and non-bonding interactions indicates that the mixing energy is the most important contribution to the absorption of BuOH into the P(S-DVB) resin. Overall, the results displayed in this work represent a starting point for the theoretical study of the catalytic conversion of BuOH into di-n-butyl ether in P(S-DVB) ion exchange resins using sophisticated electronic methods.Royal Society of Chemistry2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/158575Articles publicats en revistes (Enginyeria Química i Química Analítica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1039/c5sm02168eSoft Matter, 2015, vol. 11, p. 9144-9149https://doi.org/10.1039/c5sm02168ecc by (c) Pérez-Maciá, María Ángeles et al., 2015http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1585752026-05-27T06:46:51Z
dc.title.none.fl_str_mv 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
title 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
spellingShingle 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
Pérez-Maciá, María Ángeles
Alcohol butílic
Bescanvi iònic
Catàlisi
Butanol
Ion exchange
Catalysis
title_short 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
title_full 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
title_fullStr 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
title_full_unstemmed 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
title_sort 1-Butanol adsorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
dc.creator.none.fl_str_mv Pérez-Maciá, María Ángeles
Curcó Cantarell, David
Bringué Tomàs, Roger
Iborra Urios, Montserrat
Rodriguez-Ropero, Francisco
van der Vegt, N.F.A.
Alemán, Carlos
author Pérez-Maciá, María Ángeles
author_facet Pérez-Maciá, María Ángeles
Curcó Cantarell, David
Bringué Tomàs, Roger
Iborra Urios, Montserrat
Rodriguez-Ropero, Francisco
van der Vegt, N.F.A.
Alemán, Carlos
author_role author
author2 Curcó Cantarell, David
Bringué Tomàs, Roger
Iborra Urios, Montserrat
Rodriguez-Ropero, Francisco
van der Vegt, N.F.A.
Alemán, Carlos
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Alcohol butílic
Bescanvi iònic
Catàlisi
Butanol
Ion exchange
Catalysis
topic Alcohol butílic
Bescanvi iònic
Catàlisi
Butanol
Ion exchange
Catalysis
description The swelling behaviour of poly(styrene-co-divinylbenzene), P(S-DVB), ion exchange resins in 1-butanol (BuOH) has been studied by means of atomistic classical molecular dynamics simulations (MD). The topological characteristics reported for the resin in the dry state, which exhibited complex internal loops (macropores), were considered for the starting models used to examine the swelling induced by BuOH contents ranging from 10% to 50% w/w. Experimental measurements using a laser diffraction particle size analyzer indicate that swelling causes a volume variation with respect to the dry resin of 21%. According to MD simulations, such a volume increment corresponds to a BuOH absorption of 31-32% w/w, which is in excellent agreement with the indirect experimental estimation (i.e. 31% w/w). Simulations reveal that, independently of the content of BuOH, the density of the swelled resin is higher than that of the dry resin, evidencing that the alcohol provokes important structural changes in the polymeric matrix. Thus, BuOH molecules cause a collapse of the resin macropores when the content of alcohol is ≤20% w/w. In contrast, when the concentration of BuOH is close to the experimental value (∼30% w/w), P(S-DVB) chains remain separated by pores faciliting the access of the reactants to the reaction centers. On the other hand, evaluation of both bonding and non-bonding interactions indicates that the mixing energy is the most important contribution to the absorption of BuOH into the P(S-DVB) resin. Overall, the results displayed in this work represent a starting point for the theoretical study of the catalytic conversion of BuOH into di-n-butyl ether in P(S-DVB) ion exchange resins using sophisticated electronic methods.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/158575
url https://hdl.handle.net/2445/158575
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1039/c5sm02168e
Soft Matter, 2015, vol. 11, p. 9144-9149
https://doi.org/10.1039/c5sm02168e
dc.rights.none.fl_str_mv cc by (c) Pérez-Maciá, María Ángeles et al., 2015
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc by (c) Pérez-Maciá, María Ángeles et al., 2015
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv Articles publicats en revistes (Enginyeria Química i Química Analítica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301603

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