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Bottom-Up Prediction of Amorphous Poly(1,3-dioxolane) using Ab Initio Reactive Machine-Learning Force Fields

Song, Yizhi et al.
arXiv (All) · Papers
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chemical-physicsdisordered-systems-and-neural-networksmaterials-science
Poly(1,3-dioxolane) (pDXL) is a chemically recyclable polyether that can be synthesized by living cationic ring-opening polymerization with precise control of chain length into the ultra-high-molecular-weight (UHMW) regime, where it acquires enhanced mechanical properties. Like most polymers, howeve
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