Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice Nucleation (1906.02862v1)

Abstract: Using all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity order, and regulate the heterogeneous ice nucleation on the IW. We develop an efficient MD method to probe the shape, structure of ice nuclei and the corresponding supercooling temperatures. We find that the polarization of hydrogens in IW increases the surface tension between the ice nucleus and the IW, thus lifts the free energy barrier of heterogeneous ice nucleation. The results show that not only the oxygen lattice order but the hydrogen disorder of IW on substrates are required to effectively facilitate the freezing of atop water.