Implementing the Reversible Addition-Fragmentation Chain Transfer Process in PREDICI

Wulkow, M., Busch, M., Davis, T. P., & Barner-Kowollik, C. (2004) Implementing the Reversible Addition-Fragmentation Chain Transfer Process in PREDICI. Journal of Polymer Science, Part A: Polymer Chemistry, 42(6).

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Abstract

There is currently a highly controversial debate about the nature of the reversible addition-fragmentation chain transfer (RAFT) mechanism. In this debate, kinetic computer modeling is frequently used as a powerful tool to correlate experimental data with theoretical models to deduce the rate coefficients that govern the process. Frequently, the PREDICI program package has been used as a simulation tool. Recently, the implementation and mathematical basis of the RAFT process, with respect to PREDICI, have been criticized. This communication discusses the mathematical and mechanistic implementation of the RAFT process in the PREDICI program package and elucidates the well-founded mathematical basis of the approach. © 2004 Wiley Periodicals, Inc.

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ID Code: 99095
Item Type: Journal Article
Refereed: Yes
Additional Information: Cited By :64
Export Date: 5 September 2016
CODEN: JPACE
Correspondence Address: Wulkow, M.; Computing in Technology GmbH, Oldenburger Straße 200, 26180 Rastede, Germany; email: mwulkow-cit@t-online.de
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Keywords: Kinetics (polym.), Modeling, Radical polymerization, Reversible addition-fragmentation chain transfer (RAFT), Addition reactions, Computational complexity, Computer simulation, Computer software, Correlation methods, Differential equations, Reaction kinetics, Radical chain polymerization, Polymerization, kinetics
ISSN: 0887624X
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: 22 Sep 2016 04:50

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