Issue 14, 2023

A Predictive machine-learning model for propagation rate coefficients in radical polymerization

Abstract

Using a ridge regression, the propagation rate coefficients for radical polymerization are correlated with basic molecular properties. These are either available from literature, or from simple and non-time-consuming calculations. Parameters under consideration are molecular weights, boiling points, and dipole moments. The model is applicable to both acrylates and methacrylates with linear and branched structures, as well as monomers that are known to be influenced strongly by H-bonding, allowing to fit all data in a single approach. The model also successfully correlates monomers such as styrene and acrylonitrile. Absolute rate coefficients, as well as Arrhenius activation parameters can be described with good accuracy. With the presented model it is thus possible to describe practically all monomers for which kinetic data is available simultaneously and to carry out predictions for monomers for which no experimental data exist.

Graphical abstract: A Predictive machine-learning model for propagation rate coefficients in radical polymerization

Supplementary files

Article information

Article type
Paper
Submitted
05 dez 2022
Accepted
24 fev 2023
First published
10 mar 2023

Polym. Chem., 2023,14, 1622-1629

A Predictive machine-learning model for propagation rate coefficients in radical polymerization

E. Van de Reydt, N. Marom, J. Saunderson, M. Boley and T. Junkers, Polym. Chem., 2023, 14, 1622 DOI: 10.1039/D2PY01531E

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