A parallelised high performance Monte Carlo simulation approach for complex polymerisation kinetics

Chaffey-Millar, H., Stewart, D., Chakravarty, M. M. T., Keller, G., & Barner-Kowollik, C. (2007) A parallelised high performance Monte Carlo simulation approach for complex polymerisation kinetics. Macromolecular Theory and Simulations, 16(6).

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Abstract

A novel, parallelised approach to Monte Carlo simulations for the computation of full molecular weight distributions (MWDs) arising from complex polymerisation reactions is presented. The parallel Monte Carlo method constitutes perhaps the most comprehensive route to the simulation of full MWDs of multiple chain length polymer entities and can also provide detailed microstructural information. New fundamental insights have been developed with regard to the Monte Carlo process in at least three key areas: (i) an insufficient system size is demonstrated to create inaccuracies via poor representation of the most improbable events and least numerous species,- (ii) advanced algorithmic principles and compiler technology known to computer science have been used to provide speed improvements and (iii) the parallelisability of the algorithm has been explored and excellent scalability demonstrated. At present, the parallel Monte Carlo method presented herein compares very favourably in speed with the latest developments in the h-p Galerkin methodbased PREDICI software package while providing significantly more detailed microstructural information. It seems viable to fuse parallel Monte Carlo methods with those based on the h-p Galerkin methods to achieve an optimum of information depths for the modelling of complex macromolecular kinetics and the resulting microstructural information. © 2007 WILEY-VCH Verlag GmbH & Co. KCaA.

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ID Code: 99146
Item Type: Journal Article
Refereed: Yes
Additional Information: Cited By :33
Export Date: 5 September 2016
CODEN: MTHSE
Correspondence Address: Chaffey-Millar, H.; Center for Advanced Macromolecular Design, School of Chemical Sciences and Engineering, University of New South Wales, Sydney, NSW 2052, Australia
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Keywords: Computer modeling, Kinetics (polym.), Monte Carlo simulation, Parallel computation, Chain length, Galerkin methods, Microstructure, Molecular weight distribution, Monte Carlo methods, Polymerization, Reaction kinetics, Macromolecular kinetics, Microstructural information, Parallel processing systems
DOI: 10.1002/mats.200700028
ISSN: 10221344
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 22 Sep 2016 04:50
Last Modified: 06 Oct 2016 04:40

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