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Open AccessArticle

Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach

by Marco Drache 1,* and Georg Drache 2
1
Institute of Technical Chemistry, Clausthal University of Technology, Erzstr. 18, Clausthal-Zellerfeld 38678, Germany
2
Faculty of Computer Science, TU Dresden, Nöthnitzer Straße 46, Dresden 01187, Germany
*
Author to whom correspondence should be addressed.
Polymers 2012, 4(3), 1416-1442; https://doi.org/10.3390/polym4031416
Received: 25 June 2012 / Revised: 17 July 2012 / Accepted: 18 July 2012 / Published: 30 July 2012
Utilizing model calculations may lead to a better understanding of the complex kinetics of the controlled radical polymerization. We developed a universal simulation tool (mcPolymer), which is based on the widely used Monte Carlo simulation technique. This article focuses on the software architecture of the program, including its data management and optimization approaches. We were able to simulate polymer chains as individual objects, allowing us to gain more detailed microstructural information of the polymeric products. For all given examples of controlled radical polymerization (nitroxide mediated radical polymerization (NMRP) homo- and copolymerization, atom transfer radical polymerization (ATRP), reversible addition fragmentation chain transfer polymerization (RAFT)), we present detailed performance analyses demonstrating the influence of the system size, concentrations of reactants, and the peculiarities of data. Different possibilities were exemplarily illustrated for finding an adequate balance between precision, memory consumption, and computation time of the simulation. Due to its flexible software architecture, the application of mcPolymer is not limited to the controlled radical polymerization, but can be adjusted in a straightforward manner to further polymerization models. View Full-Text
Keywords: Monte Carlo simulation; controlled/living radical polymerization; NMRP; ATRP; RAFT; copolymerization Monte Carlo simulation; controlled/living radical polymerization; NMRP; ATRP; RAFT; copolymerization
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Drache, M.; Drache, G. Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach. Polymers 2012, 4, 1416-1442.

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