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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/12904

Title: Kinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis
Authors: Van Steenberge, Paul H. M.
D'hooge, Dagmar R.
Reyniers, Marie-Francoise
LUTSEN, Laurence
Marin, Guy B.
Issue Date: 2011
Citation: MACROMOLECULES, 44(22), p. 8716-8726
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.
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.
URI: http://hdl.handle.net/1942/12904
DOI: 10.1021/ma201617r
ISI #: 000296893400003
ISSN: 0024-9297
Category: A1
Type: Journal Contribution
Validation: ecoom, 2012
Appears in Collections: Research publications

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