Polyurethanes synthetized with polyols of distinct molar masses: Use of the artificial neural network for prediction of degree of polymerization

The molar mass of the polyurethanes (PUs)' reagents directly influences their thermal response, affecting both the polymerization process and the enthalpy and the degree of reaction. This study reports applying an artificial neural network (ANN), associated with surface response methodology (SRM) models, to predict the calorimetric behavior of certain PU's bulk polymerizations. A noncatalyzed reaction between an aliphatic hexamethylene diisocyanate (HDI) and a polycarbonate diol (PCD) with distinct molar masses (500, 1000, and 2000 g/mol) was proposed. A high level of reliability of the predicted calorimetric curves was obtained due to an excellent agreement between theoretical and modeled results, enabling creating a 3D surface response to predict the reaction kinetics. Also, it was possible to observe that the polymerization kinetics is affected by the -OH group's association phenomena. The applied methodology can be extended for other materials or properties of interest.

Automated summary

This study used an artificial neural network and surface response methodology models to predict the calorimetric behavior of certain polyurethane bulk polymerizations, achieving a high level of reliability in predicting reaction kinetics. The polymerization kinetics were found to be influenced by the association phenomena of -OH groups, and the applied methodology can be extended to other materials or properties of interest.