Utilizing model calculations may lead to a better understanding of the complex kinetics of the radical polymerization. We developed a universal simulation tool (mcPolymer), which is based on the widely used Monte Carlo simulation technique.
The mcPolymer simulator is published as open source software under the GNU General Public License (GPL). mcPolymer runs on different platforms: from workstation computers with Microsoft Windows up to compute servers running UNIX (Linux). By providing essentials of reaction templates, very different models of radical polymerization can be processed. Examples are simulations of reversible deactivation radical polymerizations (RAFT, ATRP, NMP), copolymerizations or a simulation of an acrylate polymerization with backbiting and transfer to polymer reactions. The sophisticated modular structure of mcPolymer allows the integration of the simulator in complex simulation environments, e.g. the parallelized simulation of emulsion polymerizations.
J. Mätzig, M. Drache, G. Drache, S. Beuermann, Kinetic Monte Carlo Simulations as a Tool for Unraveling the Impact of Solvent and Temperature on Polymer Topology for Self-Initiated Butyl Acrylate Radical Polymerizations at High Temperatures,Macromol. Theory Simul. 2023, 32, 2300007.
A. Feuerpfeil, M. Drache, L.-A. Jantke, T. Melchin, J. Rodríguez-Fernández, S. Beuermann, Modeling complex semi-batch vinyl acetate polymerization processes, Ind. Eng. Chem. Res.2021, 60, 18256-18267.
M. Drache, B. Hosemann, T. Laba, S. Beuermann, Modeling of Branching Distributions in Butyl Acrylate Polymerization Applying Monte Carlo Methods Macromol. Theory Simul.2015, 24, 301-310.