Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries

Abstract. Ice clouds can form at low and moderate supercooling through heterogeneous ice nucleation on atmospheric particles. Typically, the requires active sites with special chemical physical properties, including surface topology roughness. This paper investigates microscopic mechanisms of how combinations confinement by lattice match induced properties lead to enhanced nucleation. We perform molecular dynamics simulations using both atomistic coarse-grained water models, very supercooling, extensively study in slit-like concave wedge structures silver-terminated silver iodide (0001) surfaces. find that is greatly when gap width a near-integer multiple thickness an bilayer. For systems we also do not simple linear dependence between activity opening angle. Instead observe strong enhancement angles orientations planes, highlighting importance structural matching for confined geometries. While slit cannot grow out slit, some show readily grows wedge. In addition, stabilize heating system above thermodynamics melting point. context ice-nucleating particles, our results strongly support experimental evidence features such as cracks or pits functioning supercooling.