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Issue 16, 2018

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

Article information


Submitted
17 Nov 2017
Accepted
26 Jan 2018
First published
31 Jan 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2018,20, 10796-10805
Article type
Paper

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, 20, 10796 DOI: 10.1039/C7CP07768H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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