Engineering and Technology

RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

Y. Hayashi, J. Shiomi, et al.

This paper introduces RadonPy, an innovative open-source library that automates all-atom classical molecular dynamics simulations to uncover the properties of over 1000 amorphous polymers. Conducted by researchers including Yoshihiro Hayashi and Junichiro Shiomi, the study validates MD results against experimental data, identifies polymers with high thermal conductivity, and showcases the power of machine learning in enhancing polymer informatics.