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Ab initio kinetic Monte Carlo simulation of seeded emulsion polymerizations of styrene. | LitMetric

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

Phys Chem Chem Phys

Institute of Technical Chemistry, Clausthal University of Technology, Arnold-Sommerfeld-Straße 4, 38678 Clausthal-Zellerfeld, Germany.

Published: April 2018

AI Article Synopsis

Article 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.

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Source
http://dx.doi.org/10.1039/c7cp07768hDOI Listing

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