Plastics and sustainability in the same breath: Machine learning-assisted optimization of coarse-grained models for polyvinyl chloride as a common polymer in the built environment

Resources, Conservation and Recycling（2022）

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摘要

•Coarse-grained force fields (CG-FFs) help simulate larger models of plastics.•CG-FFs help design polymers with improved performance and reduced carbon footprint.•CG-FF for PVC captures interactions underlying mechanical and physical properties.

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关键词

Sustainability,Optimization,Molecular simulations,Coarse-grained force fields,Machine learning,Polyvinyl chloride

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