Issue 33, 2023

Exception search in databases for polymers with practically contradictory properties of heat resistance and transparency

Abstract

Although the common data-driven studies for material development use property values present in the database, the effectiveness of analysing and exploring the areas without property values in the database has hardly been clarified. The necessity to analyse such areas is evident from the fact that only 44% of polymer chemical structure entries with property values are used for studies, while the remaining 56% are not in the analysis of glass transition temperatures using the PoLyInfo database. In this study, a method for discovering polymer materials with undiscovered properties was demonstrated and experimentally verified. The study utilised a comprehensive database of polymer materials and properties with an exceptional search procedure that defines unexplored areas in the database. In addition, a filter based on the physicochemical mechanism of polymers was used to remove the common molecular structures to reveal polymers with contradictory properties. Similarly, a mechanism-based filter was also used to narrow down the candidates efficiently. We investigated a practically challenging heat-resistant transparent polymer material with this procedure and experimentally verified the screening candidate obtained by molecular dynamic simulations and machine-learning predictions. Consequently, potential polymer materials were discovered with thermal degradation temperature, Tdeg, higher than 300 °C without glass transition in the entire temperature range, and high transparency (more than 80% transmittance) in the visible and UV regions.

Graphical abstract: Exception search in databases for polymers with practically contradictory properties of heat resistance and transparency

Supplementary files

Article information

Article type
Paper
Submitted
21 May 2023
Accepted
21 Jul 2023
First published
26 Jul 2023

Polym. Chem., 2023,14, 3881-3887

Author version available

Exception search in databases for polymers with practically contradictory properties of heat resistance and transparency

Y. Nakamura, A. Gros, W. Zhang, K. Sodeyama and M. Naito, Polym. Chem., 2023, 14, 3881 DOI: 10.1039/D3PY00565H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements