Implementing the Reversible Addition-Fragmentation Chain Transfer Process in PREDICI

Michael Wulkow, Markus Busch, Thomas P. Davis, Christopher Barner-Kowollik

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81 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1441-1448
Number of pages8
JournalJournal of Polymer Science, Part A: Polymer Chemistry
Volume42
Issue number6
DOIs
Publication statusPublished - 15 Mar 2004
Externally publishedYes

Keywords

  • Kinetics (polym.)
  • Modeling
  • Radical polymerization
  • Reversible addition-fragmentation chain transfer (RAFT)

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