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

TitleEffects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations
Authors
Issue Date2009
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/langmuir
Citation
Langmuir, 2009, v. 25 n. 4, p. 2034-2045 How to Cite?
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.
Persistent Identifierhttp://hdl.handle.net/10722/58320
ISSN
2014 Impact Factor: 4.457
ISI Accession Number ID
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.

References

 

DC FieldValueLanguage
dc.contributor.authorYuan, SLen_HK
dc.contributor.authorZhang, XQen_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-05-31T03:28:14Z-
dc.date.available2010-05-31T03:28:14Z-
dc.date.issued2009en_HK
dc.identifier.citationLangmuir, 2009, v. 25 n. 4, p. 2034-2045en_HK
dc.identifier.issn0743-7463en_HK
dc.identifier.urihttp://hdl.handle.net/10722/58320-
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.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/langmuiren_HK
dc.relation.ispartofLangmuiren_HK
dc.titleEffects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulationsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0743-7463&volume=25&spage=2034&epage=2045&date=2009&atitle=Effects+of+Shear+and+Charge+on+the+Microphase+Formation+of+P123+Polymer+in+the+SBA-15+Synthesis+Investigated+by+Mesoscale+Simulationsen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/la8035133en_HK
dc.identifier.pmid19161270-
dc.identifier.scopuseid_2-s2.0-63249119236en_HK
dc.identifier.hkuros162417en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-63249119236&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume25en_HK
dc.identifier.issue4en_HK
dc.identifier.spage2034en_HK
dc.identifier.epage2045en_HK
dc.identifier.isiWOS:000263373600025-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYuan, SL=7403273198en_HK
dc.identifier.scopusauthoridZhang, XQ=35249930300en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK

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