Homogeneous Ice Nucleation Under Shear

S Luo and J Wang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3701-3708 (2020).

DOI: 10.1021/acs.jpcb.9b11209

Homogeneous ice nucleation involving a water flow is subject to shear, which may greatly affect the ice nucleation rate. In this work, we investigate the homogeneous ice nucleation rate under shear through molecular dynamics simulations. It is found that the ice nucleation rate changes nonlinearly with varying shear rates and reaches a maximum at an intermediate shear rate. Such a behavior is determined by two distinct effects of shear rates. On the one hand, shear increases the free energy barrier for the nucleation, which hinders the ice nucleation. On the other hand, shear enhances the diffusion of water molecules, assists the adsorption of water molecules on the ice nucleus, and consequently promotes the growth of ice nucleus. The latter effect dominates at low shear rates, while the former effect becomes significant at high shear rates. The competition between these two effects leads to a non- monotonic dependence of the ice nucleation rate on the shear rate.

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