Abstract 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.

中文翻译：

---

纳米粒子与前进冰水界面之间的相互作用：分子动力学模拟

摘要 在本研究中，通过分子动力学模拟和 TIP4P/2005 水模型，系统地研究了纳米粒子与前进冰水界面之间的相互作用。根据齐纳的钉扎理论和仿真结果讨论了确定推动和吞没转变的标准。由于纳米颗粒在界面上的钉扎作用，冰水界面形成凹曲率，抵消了晶体生长的驱动力，导致冰晶生长速度变慢。对于钉扎力小于驱动力的情况，模拟结果表明界面可以吞没或推动粒子，这取决于粒子相对于冰晶生长速度的迁移率，这与 Zener' 不同 s 预测界面将吞没粒子。对于驱动力小于钉扎力的情况，齐纳的理论预测晶体生长可能会受到抑制。然而，模拟结果表明，一旦颗粒向前移动，晶体生长是可能的，尽管界面不能吞没颗粒。