9. Ab Initio Kinetic Modeling of Free-Radical Polymerization

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Michelle L. Coote

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch9

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Coote, M. L. (2011) Ab Initio Kinetic Modeling of Free-Radical Polymerization, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch9

Author Information

  1. ARC Centre of Excellence in Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra, Australia

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • quantum chemistry, and rate coefficients, in free-radical;
  • free-radical polymerization, industrial process;
  • ab initio kinetic modeling, to RAFT modeling problems

Summary

This chapter contains sections titled:

  • Introduction

  • Ab Initio Kinetic Modeling

  • Quantum Chemical Methodology

  • Case Study: RAFT Polymerization

  • Outlook

  • References