Ji Chen Talk


Tuesday, December 15, 2015, 4:35pm


Rowland Institute at Harvard, Seminar Room

Ji Chen, IMASC postdoc candidate from UCL, presenting:


"Structures, phase transitions and dynamics of water/ice in confinement and on surface"

2D ice in graphene nano-confinement and on NaCl surface have been investigated using density functional theory methods. The first part presents the study of phase diagram of 2D ice as a functional of pressure and confinement width. Monolayer square ice has been identified in agreement with recent experimental observation. We also predict the appearance of hexagonal and pentagonal monolayer ice. We also propose a structure of double layer square ice which was found to be meta-stable phase. In the second part we first discuss the water cluster adsorption and ice formation on NaCl surface. Then we discuss the mechanism of STM imaging of water orbital on metal supported NaCl film. Towards the end we present the study of concerted proton tunneling in a tetramer water cluster on NaCl surface.