Energy Landscape-Guided Virtual Screening of Side-Chain Engineering in Polymer Dynamics Design.

ABSTRACT: Side-chain engineering is versatile for tuning the chain mobility of graft polymers and governs their thermal stability. However, it remains elusive to predict the graft effect on chain mobility, especially for competitive side-chain types. Here, relying on molecular dynamics simulation and energy landscape theory, we introduce a three-stage virtual pipeline to sequentially refine the screening of graft chain mobility while minimizing computation cost, by taking the example of grafting similar side-chain types (hydroxyethyl methacrylate (HEMA), methyl methacrylate (MMA), and vinyl acetate (VAC)) onto amorphous polypropylene (PP). Ascribed to their structural similarity, these graft systems exhibit a non-evident chain mobility distinction, with the atom displacement-governing the local "rou

SUBMITTER: Liu H 

PROVIDER: S-EPMC12431039 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature