Machine-Learning-Assisted Understanding of Polymer Nanocomposites Composition-Property Relationship: A Case Study of...

The NanoMine database, one of two nodes in the MaterialsMine database, is a new materials data resource that collects annotated data on polymer nanocomposites (PNCs). This work showcases the potential of NanoMine and other materials data resources to assist fundamental materials understanding and therefore rational materials design. This specific case study is built around studying the relationship between the change in the glass transition temperature T_g (ΔT_g) and key descriptors of the nanofillers and the polymer matrix in PNCs. We sifted through data from over 2000 experimental samples curated into NanoMine, trained a decision tree classifier to predict the sign of PNC ΔT_g, and built a multiple power regression metamodel to predict ΔT_g. The successful model used key descriptors including composition, nanoparticle volume fraction, and interfacial surface energy. The results demonstrate the power of using aggregated materials data to gain insight and predictive capability. Further analysis points to the importance of additional analysis of parameters from processing methodologies and continuously adding curated data sets to increase the sample pool size.