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1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis
dc.contributor.author | Perez Macia, Maria A |
dc.contributor.author | Curcó Cantarell, David |
dc.contributor.author | Bringue, Roger |
dc.contributor.author | Iborra, Monserrat |
dc.contributor.author | Rodriguez Ropero, F. |
dc.contributor.author | Van der Vegt, N.F.A. |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2016-02-17T11:12:38Z |
dc.date.available | 2016-02-17T11:12:38Z |
dc.date.issued | 2015-01-01 |
dc.identifier.citation | Perez, M., Curcó, D., Bringue, R., Iborra, M., Rodriguez, F., Van der Vegt, N., Aleman, C. 1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis. "Soft matter", 01 Gener 2015, vol. 11, núm. 47, p. 9144-9149. |
dc.identifier.issn | 1744-683X |
dc.identifier.uri | http://hdl.handle.net/2117/83066 |
dc.description.abstract | 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 (similar to 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. |
dc.format.extent | 6 p. |
dc.language.iso | eng |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.subject.lcsh | Molecular dynamics--Computer simulation |
dc.subject.lcsh | Catalysis |
dc.subject.lcsh | Ion exchange resins |
dc.subject.other | styrene-divinylbenzene copolymer |
dc.subject.other | particle mesh ewald |
dc.subject.other | n-butyl ether |
dc.subject.other | sulfonated poly(styrene-co-divinylbenzene) |
dc.subject.other | molecular simulation |
dc.subject.other | aqueous-solutions |
dc.subject.other | dynamics |
dc.subject.other | acid |
dc.subject.other | adsorption |
dc.subject.other | morphology |
dc.title | 1-Butanol absorption in poly(styrene-divinylbenzene) ion exchange resins for catalysis |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular -- Simulació per ordinador |
dc.subject.lemac | Catàlisi |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1039/c5sm02168e |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://pubs.rsc.org/en/Content/ArticleLanding/2015/SM/C5SM02168E#!divAbstract |
dc.rights.access | Open Access |
local.identifier.drac | 17504039 |
dc.description.version | Postprint (author's final draft) |
dc.relation.projectid | info:eu-repo/grantAgreement/MINECO/1PE/MAT2012-34498 |
local.citation.author | Perez, M.; Curcó, D.; Bringue, R.; Iborra, M.; Rodriguez, F.; Van der Vegt, N.; Aleman, C. |
local.citation.publicationName | Soft matter |
local.citation.volume | 11 |
local.citation.number | 47 |
local.citation.startingPage | 9144 |
local.citation.endingPage | 9149 |
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