File Download
 
Links for fulltext
(May Require Subscription)
 
Supplementary

Article: Effects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations
  • Basic View
  • Metadata View
  • XML View
TitleEffects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations
 
AuthorsYuan, SL1
Zhang, XQ1
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
2013 Impact Factor: 4.384
 
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 FieldValue
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
2013 Impact Factor: 4.384
 
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
 
<?xml encoding="utf-8" version="1.0"?>
<item><contributor.author>Yuan, SL</contributor.author>
<contributor.author>Zhang, XQ</contributor.author>
<contributor.author>Chan, KY</contributor.author>
<date.accessioned>2010-05-31T03:28:14Z</date.accessioned>
<date.available>2010-05-31T03:28:14Z</date.available>
<date.issued>2009</date.issued>
<identifier.citation>Langmuir, 2009, v. 25 n. 4, p. 2034-2045</identifier.citation>
<identifier.issn>0743-7463</identifier.issn>
<identifier.uri>http://hdl.handle.net/10722/58320</identifier.uri>
<description.abstract>Mesoscale 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. &#169; Copyright 2009 American Chemical Society.</description.abstract>
<language>eng</language>
<publisher>American Chemical Society. The Journal&apos;s web site is located at http://pubs.acs.org/langmuir</publisher>
<relation.ispartof>Langmuir</relation.ispartof>
<title>Effects of shear and charge on the microphase formation of P123 polymer in the SBA-15 synthesis investigated by mesoscale simulations</title>
<type>Article</type>
<identifier.openurl>http://library.hku.hk:4550/resserv?sid=HKU:IR&amp;issn=0743-7463&amp;volume=25&amp;spage=2034&amp;epage=2045&amp;date=2009&amp;atitle=Effects+of+Shear+and+Charge+on+the+Microphase+Formation+of+P123+Polymer+in+the+SBA-15+Synthesis+Investigated+by+Mesoscale+Simulations</identifier.openurl>
<description.nature>link_to_subscribed_fulltext</description.nature>
<identifier.doi>10.1021/la8035133</identifier.doi>
<identifier.pmid>19161270</identifier.pmid>
<identifier.scopus>eid_2-s2.0-63249119236</identifier.scopus>
<identifier.hkuros>162417</identifier.hkuros>
<relation.references>http://www.scopus.com/mlt/select.url?eid=2-s2.0-63249119236&amp;selection=ref&amp;src=s&amp;origin=recordpage</relation.references>
<identifier.volume>25</identifier.volume>
<identifier.issue>4</identifier.issue>
<identifier.spage>2034</identifier.spage>
<identifier.epage>2045</identifier.epage>
<identifier.isi>WOS:000263373600025</identifier.isi>
<publisher.place>United States</publisher.place>
</item>
Author Affiliations
  1. Shandong University
  2. The University of Hong Kong