Initiation Kinetics in Free-Radical Polymerization: Prediction of Thermodynamic and Kinetic Parameters Based on ab initio Calculations
✍ Scribed by Marco Dossi; Giuseppe Storti; Davide Moscatelli
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 381 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1022-1344
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✦ Synopsis
Abstract
Initiation kinetics in free radical polymerization is investigated using density functional theory. Thermodynamic and kinetic parameters of the initiation reactions are predicted, and the role of the initiators in the polymerization process is evaluated. Methyl acrylate, methyl methacrylate, acrylonitrile, and styrene homo‐polymerizations with different initiators are studied. Reaction enthalpy and activation energy for each reaction between monomer and the radical fragments arising from the initiators have been determined. The initiation kinetic constants for all of these initiation reactions are evaluated and compared with both computational and experimental propagation kinetic constants of each monomer.
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