[2PS-056]
Molecular dynamics study of conformational transitions and interactions in PVP/[CnMIM][BF₄] mixtures
발표자자오밍거 (단국대학교 고분자공학과)
연구책임자조준한 (단국대학교)
Abstract
The alkyl chain length of imidazolium-based ionic liquids (ILs) influences polymer-solvent interactions and the resulting conformational and phase behavior. To uncover the underlying molecular mechanisms, molecular dynamics simulations were performed on polyvinylpyrrolidone (PVP) in four IL systems: 1-butyl-, 1-hexyl-, 1-octyl-, and 1-decyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4], [HMIM][BF4], [OMIM][BF4], and [DMIM][BF4]). Temperature-dependent changes in the radius of gyration (Rg) revealed similar conformational trends across the systems. Cluster analysis visualized a thermal transition from extended chains to compact aggregates, followed by re-extension at higher temperatures. Radial distribution function (RDF) analysis was employed to characterize the molecular interactions between PVP and the ILs. These findings highlight the tunability of polymer/IL systems and their potential for smart material applications.