Materials informatics approach using domain modelling for exploring structure–property relationships of polymers

Abstract

In the development of polymer materials, it is an important issue to explore the complex relationships between domain structure and physical properties. In the domain structure analysis of polymer materials, 1H-static solid-state NMR (ssNMR) spectra can provide information on mobile, rigid, and intermediate domains. But estimation of domain structure from its analysis is difficult due to the wide overlap of spectra from multiple domains. Therefore, we have developed a materials informatics approach that combines the domain modeling (http://dmar.riken.jp/matrigica/) and the integrated analysis of meta-information (the elements, functional groups, additives, and physical properties) in polymer materials. Firstly, the 1H-static ssNMR data of 120 polymer materials were subjected to a short-time Fourier transform to obtain frequency, intensity, and T2 relaxation time for domains with different mobility. The average T2 relaxation time of each domain is 0.96 ms for Mobile, 0.55 ms for Intermediate (Mobile), 0.32 ms for Intermediate (Rigid), and 0.11 ms for Rigid. Secondly, the estimated domain proportions were integrated with meta-information such as elements, functional group and thermophysical properties and was analyzed using a self-organization map and market basket analysis. This proposed method can contribute to explore structure–property relationships of polymer materials with multiple domains.