Interaction between nanoparticles and advancing ice-water interfaces: A molecular dynamics simulation

T Lin and XJ Quan and P Cheng and JJ Li and G Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 163, 120412 (2020).

DOI: 10.1016/j.ijheatmasstransfer.2020.120412

In the present study, interactions between nanoparticles and advancing ice-water interfaces are systematically investigated by molecular dynamics simulations with TIP4P/2005 water model. The criteria for the determination of pushing and engulfing transition are discussed according to Zener's pinning theory and simulation results. Due to the pinning effect of nanoparticles on interfaces, a concave curvature is formed on ice-water interfaces which counteracts the driving force for crystal growth, leading to slower growth rate of the ice crystal. For cases where the pinning force is smaller than the driving force, simulation results show that the interface can engulf or push particles, depending on the mobility of the particle relative to the growth rate of ice crystal, which is different from Zener's prediction that the interface would engulf particles. For cases where the driving force is smaller than the pinning force, Zener's theory predicted that crystal growth could be inhibited. However, simulation results show that crystal growth is possible once particles move forward, although the interface cannot engulf particles. (C) 2020 Elsevier Ltd. All rights reserved.

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