Article: Effects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations

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TitleEffects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations
AuthorsYuan, SL
Zhang, XQ
Chan, KY2
Issue Date2009
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/langmuir
CitationLangmuir, 2009, v. 25 n. 4, p. 2034-2045 [How to Cite?]
DOI: http://dx.doi.org/10.1021/la8035133
AbstractMesoscale simulation was performed to investigate the dynamical structural behavior of the pluronic P123 block copolymer in the synthesis of mesoporous SBA-15. Shear is introduced to represent stirring in the actual experiment, and a weak charge is included to simulate the acidic conditions in the synthesis. Under shear, with the increase in weak charge in the PEO [poly(ethylene oxide)] block, the template forms more ordered hexagonal phases, and the pore sizes of the cylindrical hydrophobic PPO [poly(propylene oxide)] blocks decrease. The structural factor shows three types of water molecules in the mesoscale aggregates, including bulk water in the solution, bound water around the hydrophilic PEO corona, and trapped water in the hydrophobic PPO core. When 1,3,5-trimethyl-benzene (TMB) is added to the system as a swelling agent, expanded hexagonal phases are formed, and the density mapping of TMB shows that the TMB molecules are mainly located in the hydrophobic PPO cores. In configurations with spherical micelles, although bimodally dispersed spheres are observed, the face-centered cubic (fcc) packing of the micelles hardly changes with the addition of TMB. In agreement with experimental results, the simulations show that the shear and the weak charge are essential to the formation of hexagonal templates in the copolymer. Mesoscopic simulations complement experimental investigations on the morphology changes of amphiphilic polymer in template syntheses and can provide important guidance for further experiments. © Copyright 2009 American Chemical Society.
ISSN0743-7463
2011 Impact Factor: 4.186
2011 SCImago Journal Rankings: 0.381
DOIhttp://dx.doi.org/10.1021/la8035133
ISI Accession Number IDWOS:000263373600025
Funding AgencyGrant Number
National Science Foundation20873074
20773081
National Basic Research Program2009CB930104
Funding Information:

We thank the National Science Foundation (grants 20873074 and 20773081) and the National Basic Research Program (grant 2009CB930104) for financial support.

ReferencesReferences in Scopus
DC Field
Value
dc.contributor.authorYuan, SL
dc.contributor.authorZhang, XQ
dc.contributor.authorChan, KY
dc.date.accessioned2010-05-31T03:28:14Z
dc.date.available2010-05-31T03:28:14Z
dc.date.issued2009
dc.description.abstractMesoscale simulation was performed to investigate the dynamical structural behavior of the pluronic P123 block copolymer in the synthesis of mesoporous SBA-15. Shear is introduced to represent stirring in the actual experiment, and a weak charge is included to simulate the acidic conditions in the synthesis. Under shear, with the increase in weak charge in the PEO [poly(ethylene oxide)] block, the template forms more ordered hexagonal phases, and the pore sizes of the cylindrical hydrophobic PPO [poly(propylene oxide)] blocks decrease. The structural factor shows three types of water molecules in the mesoscale aggregates, including bulk water in the solution, bound water around the hydrophilic PEO corona, and trapped water in the hydrophobic PPO core. When 1,3,5-trimethyl-benzene (TMB) is added to the system as a swelling agent, expanded hexagonal phases are formed, and the density mapping of TMB shows that the TMB molecules are mainly located in the hydrophobic PPO cores. In configurations with spherical micelles, although bimodally dispersed spheres are observed, the face-centered cubic (fcc) packing of the micelles hardly changes with the addition of TMB. In agreement with experimental results, the simulations show that the shear and the weak charge are essential to the formation of hexagonal templates in the copolymer. Mesoscopic simulations complement experimental investigations on the morphology changes of amphiphilic polymer in template syntheses and can provide important guidance for further experiments. © Copyright 2009 American Chemical Society.
dc.description.natureLink_to_subscribed_fulltext
dc.identifier.citationLangmuir, 2009, v. 25 n. 4, p. 2034-2045 [How to Cite?]
DOI: http://dx.doi.org/10.1021/la8035133
dc.identifier.doihttp://dx.doi.org/10.1021/la8035133
dc.identifier.epage2045
dc.identifier.hkuros162417
dc.identifier.isiWOS:000263373600025
Funding AgencyGrant Number
National Science Foundation20873074
20773081
National Basic Research Program2009CB930104
Funding Information:

We thank the National Science Foundation (grants 20873074 and 20773081) and the National Basic Research Program (grant 2009CB930104) for financial support.

dc.identifier.issn0743-7463
2011 Impact Factor: 4.186
2011 SCImago Journal Rankings: 0.381
dc.identifier.issue4
dc.identifier.openurl
dc.identifier.pmid19161270
dc.identifier.scopuseid_2-s2.0-63249119236
dc.identifier.spage2034
dc.identifier.urihttp://hdl.handle.net/10722/58320
dc.identifier.volume25
dc.languageeng
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/langmuir
dc.publisher.placeUnited States
dc.relation.ispartofLangmuir
dc.relation.referencesReferences in Scopus
dc.titleEffects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations
dc.typeArticle
Author Affiliations
  1. Shandong University
  2. The University of Hong Kong