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

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.

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Playback language: English
Abstract
This paper introduces RadonPy, an open-source library automating all-atom classical molecular dynamics (MD) simulations for calculating polymer properties. The library calculated 15 properties for over 1000 amorphous polymers, comparing MD results with experimental data from PoLyInfo for validation. Machine learning calibrated biases and variance in MD calculations. RadonPy identified eight polymers with exceptionally high thermal conductivity, highlighting the potential for advancing polymer informatics through database construction.
Publisher
npj Computational Materials
Published On
Nov 08, 2022
Authors
Yoshihiro Hayashi, Junichiro Shiomi, Junko Morikawa, Ryo Yoshida
Tags
RadonPy
molecular dynamics
polymer properties
machine learning
thermal conductivity
amorphous polymers
database construction

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