Molecular Dynamics Simulations of Thermal and Nonthermal Processes in Amorphous Solid Water Deposited on Gold Nanoparticles

Amorphous solid water (ASW) plays a crucial role in the chemistry of the interstellar medium.
Recent laboratory experiments have studied temperature-induced morphological changes in
ASW [1]. These experiments involve thin-film deposition of water on an array of gold
nanoparticles, which are heated with a laser pulse. We model the experimental system with the
molecular dynamics approach to study structural and dynamical changes induced in ASW by
rapid heating of gold nanoparticles. Simulation results pertaining to thermal transport in ASW,
explosive release of viscous water, the structure and dynamics of the ASW-liquid water
interface, and diffusion of water molecules will be reported.

[1] Photoinitiated Dynamics in Amorphous Solid Water via Nanoimprint Lithography,
Christopher Larson, Yuanrui Li, Wei Wu, Hanna Reisler, and Curt Wittig, J. Phys. Chem.
A, 2017, 121 (26), pp 4968–4981