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http://hdl.handle.net/1942/12904
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DC Field | Value | Language |
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dc.contributor.author | Van Steenberge, Paul H. M. | - |
dc.contributor.author | VANDENBERGH, Joke | - |
dc.contributor.author | D'hooge, Dagmar R. | - |
dc.contributor.author | Reyniers, Marie-Francoise | - |
dc.contributor.author | ADRIAENSENS, Peter | - |
dc.contributor.author | LUTSEN, Laurence | - |
dc.contributor.author | VANDERZANDE, Dirk | - |
dc.contributor.author | Marin, Guy B. | - |
dc.date.accessioned | 2012-01-11T13:13:30Z | - |
dc.date.available | 2012-01-11T13:13:30Z | - |
dc.date.issued | 2011 | - |
dc.identifier.citation | MACROMOLECULES, 44(22), p. 8716-8726 | - |
dc.identifier.issn | 0024-9297 | - |
dc.identifier.uri | http://hdl.handle.net/1942/12904 | - |
dc.description.abstract | A 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.sponsorship | P.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.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject.other | Polymer Science | - |
dc.title | Kinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 8726 | - |
dc.identifier.issue | 22 | - |
dc.identifier.spage | 8716 | - |
dc.identifier.volume | 44 | - |
local.format.pages | 11 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Reyniers, 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.place | WASHINGTON | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1021/ma201617r | - |
dc.identifier.isi | 000296893400003 | - |
item.accessRights | Open Access | - |
item.fullcitation | Van 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.contributor | Van Steenberge, Paul H. M. | - |
item.contributor | VANDENBERGH, Joke | - |
item.contributor | D'hooge, Dagmar R. | - |
item.contributor | Reyniers, Marie-Francoise | - |
item.contributor | ADRIAENSENS, Peter | - |
item.contributor | LUTSEN, Laurence | - |
item.contributor | VANDERZANDE, Dirk | - |
item.contributor | Marin, Guy B. | - |
item.fulltext | With Fulltext | - |
item.validation | ecoom 2012 | - |
crisitem.journal.issn | 0024-9297 | - |
crisitem.journal.eissn | 1520-5835 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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steenberge.pdf | Published version | 1 MB | Adobe PDF | View/Open |
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