Precise Insights into Green Solvents for Radiation-Induced Graft Polymerization Complemented by Machine Learning with Conventional Solvents

In this article, a deep insight into green solvents for radiartion-induced graft polymerization (RIGP) in solution was provided by using machine-learning model building with conventional solvents. For this, explicit solvation free energies, conformational entropy, radius and dipole moments were calculated for solvents by the state-of-the-art Conformer-Rotamer Ensemble Sampling Tool (CREST) package. With the above computational as the explanatory variables, the RIGP reactivity in green solvents was sufficiently predicted and interpreted by the machine-learning model built with experimental and computational data with conventional solvents in a chemically interpretable fashion.