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민사훈,김병수 한국공업화학회 2015 한국공업화학회 연구논문 초록집 Vol.2015 No.1
Poly(2-dimethylaminoethyl methacrylate) (PDMAEMA) is a stimuli-responsive polymer whose phase transition in solution is influenced by the temperature and the pH of solution. In this presentation, we report on our recent results of the all-atomistic molecular dynamics simulation for the coil-to-globule transition of PDMAEMA. In the structural analysis, a single chain of PDMAEMA shows the coil-to-globule transition in aqueous solution from below LCST to above LCST. The hydrogen bond and local dynamics of water molecules near the PDMAEMA chain provides atomic-level insights into the role of each functional group in PDMAEMA for the coil-to-globule transition.