Computational Methods for Modeling Free-Radical Polymerization

Michelle L. Coote, Ching Y. Lin

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

3 Citations (Scopus)

Abstract

In this chapter electronic structure computational approaches can be used to predict the kinetics of free-radical polymerization reactions and hence the properties of complex polymers. Much effort is spent is detailing how free-energy changes for reactions and reactive transition states in condensed phases can be obtained using standard computational methods, and how these data can be used to drive complex models of reaction kinetics. Emphasis is placed on the need for calculations to attain chemical accuracy (better than 4 kJ mol-1 or 0.1 eV) and so can be used to interpret polymer properties, and various combinations of current density functional and ab initio methods are prescribed to achieve this goal.

Original languageEnglish
Title of host publicationComputational Methods for Large Systems
Subtitle of host publicationElectronic Structure Approaches for Biotechnology and Nanotechnology
EditorsJeffrey R. Reimers
Place of PublicationHoboken, New Jersey
PublisherJohn Wiley & Sons
Pages435-474
Number of pages40
ISBN (Electronic)9780470930779
ISBN (Print)9780470487884
DOIs
Publication statusPublished - 5 Jul 2011
Externally publishedYes

Keywords

  • Computational methods, modeling free-radical polymerization - free-radical reaction kinetics
  • Computational quantum chemistry - chemists, and effects of substituents on individual reactions
  • Conformational searching method - energy-directed tree search (EDTS), lowest-energy

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