Homogeneous Ice Nucleation Under Shear

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 w...

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Bibliographic Details
Published inThe journal of physical chemistry. B Vol. 124; no. 18; pp. 3701 - 3708
Main Authors Luo, Shuang, Wang, Jun, Li, Zhigang
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 07.05.2020
Subjects
adsorption
Gibbs free energy
ice
ice nucleation
molecular dynamics
simulation models
water flow
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Summary: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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ISSN:1520-6106
1520-5207
1520-5207
DOI:10.1021/acs.jpcb.9b11209