| 학회 |
한국공업화학회 |
| 학술대회 |
2015년 봄 (04/29 ~ 05/01, BEXCO (부산)) |
| 권호 |
19권 1호 |
| 발표분야 |
생체재료_포스터 |
| 제목 |
Atomistic molecular dynamics simulation of stimuli-responsive poly(2–dimethylaminoethyl methacrylate) |
| 초록 |
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. |
| 저자 |
민사훈, 김병수
|
| 소속 |
울산과학기술대 |
| 키워드 |
Molecular dynamics simulation; LCST; Coil-to-globule transition; PDMAEMA
|
| E-Mail |
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