Journal
MACROMOLECULAR REACTION ENGINEERING
Volume 1, Issue 1, Pages 95-105Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mren.200600004
Keywords
atom-transfer radical polymerization (ATRP); living polymerization; polymer reaction engineering; Monte Carlo simulation; chain length distribution; bifunctional initiators
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A dynamic Monte Carlo model was developed to stimulate ATRP with bifunctional initiators in a batch reactor. Model probabilities were calculated form polymerization kinetic parameters and reactor conditions. The model was used to predict monomer conversion, average molecular weight, polydispersity and the complete CLD as a function of polymerization time. The Monte Carlo model was compared with simulation results from a mathematical model that uses population balances and the method of moments. We also compared polymerizations with monofunctional and bifunctional initiators to illustrate some of the advantages of using bifunctional initiators in ATRP. In addition, we used the model to investigate the effect of the control volume and several polymerization conditions on simulation time, monomer conversion, molecular weight averages and CLD. Our results indicate that computational times can be reduced without sacrificing the quality of the results if we run several simulations with small control volumes rather than one single simulation with a large control volume.
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