A statistical study of heterogeneous nucleation of ice by molecular dynamics

Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.Fil: Bermúdez Di Lorenzo, Aleida J.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Carignano, Marcelo A.. Qatar Environment and Energy Research Institute; QatarFil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentin