External-induced self-assembly of semi-flexible polymers on spherical shell

DY Wang and XH Wen and D Zhang and AH Chai, COMPUTATIONAL MATERIALS SCIENCE, 203, 111130 (2022).

DOI: 10.1016/j.commatsci.2021.111130

Self-assembly behavior of semiflexible polymers on rigid spherical shell is investigated using the molecular dynamics (MD) simulation method. We find that the conformation of semiflexible polymers depends on the length of polymers and bending energy of polymer chains. For moderate adhesive strength and bending energy, the polymers aggregate into multiple clusters, each of which contains several parallel chains. Simultaneously, the self-assembly conformations, volley-ball, helical and tennis-ball state, form on spherical shell depend on the number of clusters. We quantify the self-assembly conformation and analysis its physical mechanics of formation. This work may provide a theoretical foundation for the future theories of conformation prediction and material fabrication.

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