Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning.
J Phys Chem A
; 127(50): 10709-10716, 2023 Dec 21.
Article
em En
| MEDLINE
| ID: mdl-38055927
ABSTRACT
Ring-opening enthalpy (ΔHROP) is a fundamental thermodynamic quantity controlling the polymerization and depolymerization of an important class of recyclable polymers, namely, those created from ring-opening polymerization (ROP). Highly accurate first-principles-based computational methods to compute ΔHROP are computationally too demanding to efficiently guide the design of depolymerizable polymers. In this work, we develop a generalizable machine-learning model that was trained on experimental measurements and reliably computed simulation results of ΔHROP (the latter provides a pathway to systematically increase the chemical diversity of the data). Predictions of ΔHROP using this machine-learning model require essentially no time while the prediction accuracy is about â¼8 kJ/mol, approaching the well-known chemical accuracy. We hope that this effort will contribute to the future development of new depolymerizable polymers.
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Ano de publicação:
2023
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Article