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세미나

- 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)

5. Abstract:

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.



첨부: CV
번호 제목 날짜 조회 수
179 [학과] (9/21) Dr. Youngkook Kwon (KRICT) “Electrocatalysis for Future Energy and Environment: Role of Carbon Monoxide” file 2016.09.19 136
178 [학과] (9/7) Dr. Yun Jeong Hwang (KIST) "(Photo)electrochemical Catalysts for Solar to Chemical Conversion” file 2016.09.02 166
177 [워크샵] (8/30) International Workshop on Energy-Water Nexus 2016 : Science and Technology of Water in Low Dimensional Materials file 2016.08.23 167
176 [학과] (8/22) Dr. Suho Jung (Joint Center for Artificial Photosynthesis (Caltech)) "Electrocatalyst Test Standardization for Solar Fuel Device Applications" file 2016.08.19 121
175 [학과] (8/19) Dr. Min Ho Seo (KIER) "Development of new electro-catalyst through combining with experimental and ab-initio computational calculation in electrochemical energy convers file 2016.08.18 168
174 [워크샵] (8/16) Dr.Daniel Sanchez-Portal(Centro de Física de Materiales & Donostia International Physics Center) “TDDFT studies of nano-plasmonics and ion-solid integration with file 2016.08.09 136
173 [학과] (8/10~11) Dr.Daniel Sanchez-Portal(Centro de Física de Materiales & Donostia International Physics Center) "Modeling the Electronic Structure of Nanostructures using DFT an file 2016.08.09 99
172 2016 Fall Colloquium file 2016.08.30 233
171 [학과] (7/28) Dr. Hyun Woo Kim (KRICT) "Constructing two-dimensional electronic spectra from a semiclassical dynamics simulation" file 2016.07.25 164
» [학과] (7/19) Prof. Prabal K Maiti(Indian Institute of Science) "Structure, dynamics and thermodynamics of water under nano-confinement" file 2016.07.18 166