Molecular Dynamics Study of Polymer Coiling in a Water-Organic Binary Solvent System.

ABSTRACT: To investigate how solvents influence the intrachain coiling and interchain aggregation of polymers, we performed coarse-grained molecular dynamics simulations with varying polymer-solvent interactions. In the case of pure solvents, strong polymer-solvent interactions led to well-dispersed chains without polymer coiling, while weaker interactions resulted in spontaneous chain aggregation. In a binary solvent system composed of an aqueous solvent and an organic solvent, polymer aggregation preferentially occurred in the organic-rich domains following phase separation of these solvents. Notably, polymer aggregation was absent in the pure organic solvent with a strong polymer affinity, indicating that phase separation between organic and aqueous solvents plays a role in promoting polymer aggr

SUBMITTER: Kawakami S 

PROVIDER: S-EPMC12756829 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature