- 아 래 -
1. 일시: 7월 19일 (화), 16:00~18:00
2. 장소: 창의학습관(E11), 408호
3. 주제: Structure, dynamics and thermodynamics of water under nano-confinement
4. 주관: 김용훈 교수 (내선 1717)
We study the various translational and orientational dynamics of water molecules confined inside carbon nanotube using atomistic Molecular dynamics simulation (MD). The water molecules inside the nanotube show solid-like ordering at room temperature and surprisingly exhibit Fickian diffusion instead of single-file even if the particles can not cross one another. We propose model systems where single-file diffusion can be observed and test the prediction doing simulation in a nanoring. The confinement leads to strong anisotropy in the reorientational relaxation of the confined water molecules. The time scale of the
relaxation of the dipolar correlations become ultra-slow. In contrast, the relaxation of the vector that joins the two hydrogens in a molecule becomes much faster. We also give the thermodynamics of water entry inside hydrophobic nanotube by calculating the Helmholtz free energy of water using two-phase thermodynamic (2PT) method. If times permits, I will also talk about our recent work on the mechanism of water permeation in helium impermeable graphene oxide membrane.