Water Crystallization Under Graphene Nanoconfinement from Molecular Dynamics Simulations

The natural transition of supercooled liquid water into ice structure is one of the most major phase transitions in the universe. The existence of a critical ice nucleus results in water crystallization known as crystal growth, which is the framework of this study. Using TIP4P/ice atomistic water model, we investigate the crystallization dynamics of water in quasi-bulk and under nanoscale graphene confinements. It is found that the nanoscale texture of the substrate plays a significant role in affecting crystallization kinetics and hence the rate of crystal growth. We understood the presence of nanoscale textures with characteristic feature size smaller than 20 Å enables to impede water from crystallization. To model the crystallization freezing latent heat released at the ice-water interface, we conduct crystallization simulations under NVE ensemble, resemble to what is observed in experiments, during which graphene sheets are thermostated under NVT constraints. In these simulations, comparing to NVT crystallization simuations, freezing released latent heat is removed by the conductive heat transfer with graphene sheets.