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A QM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization

  1. Marco Dossi,
  2. Davide Moscatelli*

Article first published online: 23 JAN 2012

DOI: 10.1002/mren.201100065

Issue

Macromolecular Reaction Engineering

Macromolecular Reaction Engineering

Volume 6, Issue 2-3, pages 74–84, March 2012

Additional Information

How to Cite

Dossi, M. and Moscatelli, D. (2012), A QM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization. Macromolecular Reaction Engineering, 6: 74–84. doi: 10.1002/mren.201100065

Author Information

  1. Dipartimento di Chimica, Materialie Ingegneria Chimica “Giulio Natta”, Politecnico di Milano, Via Luigi Mancinelli 7, 20131 Milano, Italy

*Dipartimento di Chimica, Materialie Ingegneria Chimica “Giulio Natta”, Politecnico di Milano, Via Luigi Mancinelli 7, 20131 Milano, Italy.

Publication History

  1. Issue published online: 1 MAR 2012
  2. Article first published online: 23 JAN 2012
  3. Manuscript Revised: 10 NOV 2011
  4. Manuscript Received: 26 AUG 2011

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Keywords:

  • acrylates;
  • copolymerization;
  • quantum chemistry;
  • reactivity ratios;
  • styrene

Abstract

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All previously published results in the field of predicting copolymer reactivity and composition are collected, along with new, recently determined parameters. The copolymerizations of a variety of monomers, including styrene, acrylates, methacrylates and vinyl acetate, are investigated. In particular, the monomer and radical reactivity ratios for ST/HEMA, ST/GMA, ST/BMA, ST/HEA, MMA/VAc, ST/MMA, and ST/EA are calculated. Good agreement between the computational and experimental results is obtained for comparisons of the determined parameters with the experimental data available in the literature. In addition, some of the computed reactivity ratios are determined in this work for the first time, and they can be used as an initial guess for future experiments.

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