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Ab initio kinetic Monte Carlo simulation of seeded emulsion polymerizations of styrene

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Abstract

Seeded emulsion polymerizations of styrene are modeled on the basis of a detailed kinetic scheme accounting for the chain length and conversion dependence of termination rate coefficients. A holistic kinetic Monte Carlo approach was developed, which simulates the elemental reactions in the aqueous phase, the transfer of radicals into individual particles, and the radical polymerization in each particle based on a complete kinetic model. Experimentally-derived particle size distributions are used as input for the simulations. The required rate coefficients were taken from literature. Without any adjustment of this data a very good agreement between simulation results and experimental data is found. The validation of the model is performed based on monomer conversion – time data and full molar mass distributions.

Graphical abstract: Ab initio kinetic Monte Carlo simulation of seeded emulsion polymerizations of styrene

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Publication details

The article was received on 17 Nov 2017, accepted on 26 Jan 2018 and first published on 31 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07768H
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  • Open access: Creative Commons BY license
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    Ab initio kinetic Monte Carlo simulation of seeded emulsion polymerizations of styrene

    M. Drache, K. Brandl, R. Reinhardt and S. Beuermann, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07768H

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