Molecular dynamics simulation study on vibrational Dynamics of amorphous ice and supercooled water
Hock-SengNguan1*, Liang-Chun Liu1, Jer-Lai Kuo1
1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
* presenting author:Hock-Seng Nguan, email:nguanhs@gmail.com
We study the collective vibrational modes of water in the supercooled as well as in the amorphous regime, through the molecular dynamics simulations. From the studies, we can observe the patent of the Boson peak shifting due to different in the density and temperature. These results are well agreed with the recent experimental results. We have also investigated the diffusion of the water in the supercooled water across different pressure and temperature, where the peaks of the vibational density of state are corresponding to the turning points of the average displacement. Based in the vibrational density of states we also calculated the thermodynamics properties of the system, which provide use more insight to the supercooled water over the change of temperature and pressure.


Keywords: Molecular dynamics, vibrational, Boson peak, , water, amorphous, supercooled