Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/12904
Full metadata record
DC FieldValueLanguage
dc.contributor.authorVan Steenberge, Paul H. M.-
dc.contributor.authorVANDENBERGH, Joke-
dc.contributor.authorD'hooge, Dagmar R.-
dc.contributor.authorReyniers, Marie-Francoise-
dc.contributor.authorADRIAENSENS, Peter-
dc.contributor.authorLUTSEN, Laurence-
dc.contributor.authorVANDERZANDE, Dirk-
dc.contributor.authorMarin, Guy B.-
dc.date.accessioned2012-01-11T13:13:30Z-
dc.date.available2012-01-11T13:13:30Z-
dc.date.issued2011-
dc.identifier.citationMACROMOLECULES, 44(22), p. 8716-8726-
dc.identifier.issn0024-9297-
dc.identifier.urihttp://hdl.handle.net/1942/12904-
dc.description.abstractA kinetic Monte Carlo modeling study is presented for precursor polymer formation via the sulfinyl precursor route. The premonomer, 1-(chloromethyl)-4-[(n-octylsulfinyl)methyl]benzene, is subjected to a NatBuO induced 1,6-elimination in sBuOH yielding the actual p-quinodimethane monomer that leads, via a radical polymerization, to the precursor polymer. The kinetic Monte Carlo model is able to predict the experimental trends in yield, mass averaged molar mass and structural defect content. The effect of radical recombination and cyclization is modeled and found to be negligible. The effect of the initial base and premonomer concentration on the polymer properties is investigated. Simulation results indicate a maximum in the polymer yield and chain length for initial [base]/[premonomer] = 1 and that the molecular properties of the precursor polymers can be varied by as much as 50% by an appropriate choice of initial [base]/[premonomer]. The kinetic Monte Carlo model is used to determine reaction conditions to achieve targeted polymer yields, chain lengths and structural defect contents.-
dc.description.sponsorshipP.V.S. acknowledges financial support from the Interuniversity Attraction Poles Programme, Belgian State, Belgian Science Policy, the Institute for the Promotion of Innovation through Science and Technology in Flanders (IWT Vlaanderen), and the "Long Term Structural Methusalem Funding by the Flemish Government". J.V. gratefully acknowledges the fund for Scientific Research Flanders (FWO), for granting a Ph.D. fellowship.-
dc.language.isoen-
dc.publisherAMER CHEMICAL SOC-
dc.subject.otherPolymer Science-
dc.titleKinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis-
dc.typeJournal Contribution-
dc.identifier.epage8726-
dc.identifier.issue22-
dc.identifier.spage8716-
dc.identifier.volume44-
local.format.pages11-
local.bibliographicCitation.jcatA1-
dc.description.notesReyniers, MF (reprint author) [Van Steenberge, Paul H. M.; D'hooge, Dagmar R.; Reyniers, Marie-Francoise; Marin, Guy B.] Univ Ghent, Lab Chem Technol LCT, B-9000 Ghent, Belgium. [Vandenbergh, Joke; Adriaensens, Peter J.; Vanderzande, Dirk J. M.] Hasselt Univ, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium. [Lutsen, Laurence; Vanderzande, Dirk J. M.] IMEC, Div IMOMEC, B-3590 Diepenbeek, Belgium.-
local.publisher.placeWASHINGTON-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.bibliographicCitation.oldjcatA1-
dc.identifier.doi10.1021/ma201617r-
dc.identifier.isi000296893400003-
item.fulltextWith Fulltext-
item.accessRightsOpen Access-
item.contributorMarin, Guy B.-
item.contributorD'hooge, Dagmar R.-
item.contributorLUTSEN, Laurence-
item.contributorReyniers, Marie-Francoise-
item.contributorVANDERZANDE, Dirk-
item.contributorADRIAENSENS, Peter-
item.contributorVan Steenberge, Paul H. M.-
item.contributorVANDENBERGH, Joke-
item.fullcitationVan Steenberge, Paul H. M.; VANDENBERGH, Joke; D'hooge, Dagmar R.; Reyniers, Marie-Francoise; ADRIAENSENS, Peter; LUTSEN, Laurence; VANDERZANDE, Dirk & Marin, Guy B. (2011) Kinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis. In: MACROMOLECULES, 44(22), p. 8716-8726.-
item.validationecoom 2012-
crisitem.journal.issn0024-9297-
crisitem.journal.eissn1520-5835-
Appears in Collections:Research publications
Files in This Item:
File Description SizeFormat 
steenberge.pdfpublished version1 MBAdobe PDFView/Open
Show simple item record

SCOPUSTM   
Citations

34
checked on Sep 2, 2020

WEB OF SCIENCETM
Citations

47
checked on Jul 1, 2022

Page view(s)

48
checked on May 19, 2022

Download(s)

176
checked on May 19, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.