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Abstract
This study uses high-throughput molecular dynamics (MD) simulations and active learning (AL) to identify polymer blends with enhanced thermal conductivity (TC). MD simulations determined the TC of single-component polymers and blends. An AL framework efficiently explored the TC of 550,000 polymer blends, accelerating the discovery of high-performance blends. The relationship between TC, radius of gyration (Rg), and hydrogen bonding was analyzed, revealing the importance of inter- and intra-chain interactions.
Publisher
npj Computational Materials
Published On
Apr 10, 2024
Authors
Jiaxin Xu, Tengfei Luo
Tags
thermal conductivity
polymer blends
molecular dynamics
active learning
inter-chain interactions
hydrogen bonding
single-component polymers

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