Molecular Dynamics Simulation Study on the LCST Behavior of PNVCL with Different Molecular Weights in Aqueous Solution
발표자
장신위에 (단국대학교)
연구책임자
조준한 (단국대학교)
초록
내용
Temperature-responsive polymers are smart materials that reversibly change with temperature. Poly(N-vinylcaprolactam) (PNVCL) has attracted interest for its biocompatibility and coil-to-globule transition near body temperature, known as the lower critical solution temperature (LCST). This behavior is essential to its applications. According to Flory–Huggins Type I theory, PNVCL’s phase behavior depends on chain length and molecular weight. However, controlling chain length remains challenging, emphasizing the need for molecular-level study. In this work, molecular dynamics (MD) simulations using the OPLS5 force field were performed to examine the LCST behavior of PNVCL with different molecular weights in water. Structural features—radius of gyration, hydrogen bonds, and radial distribution function (RDF)—were analyzed to show how molecular weight affects conformational transitions, providing theoretical insights for designing responsive polymers.