ABSTRACT In this study, non-equilibrium molecular dynamics simulations were conducted for a coexistence system of water and ice on a wall surface with a single nanoparticle to reveal the effects of water solidification on the nanoparticle in the vicinity of a wall surface. We further investigated the effect of the presence and size of particles on the density profile of water in the vicinity of the wall surface and the force acting on particles from water molecules, when the solidification interface contacted the wall and the particles. The results revealed that a strong mutual influence exists between the solidification interface and the nanoparticle on the wall’s surface; the nanoparticle on the wall prevents water solidification in proximity to the wall. Moreover, the force acting on the nanoparticle from water molecules changes as the solidification interface approaches; the cooling temperature is shown to affect the direction of this force. It indicates that the solidification process is a key influential factor which affects nanoparticle movements on a wall surface at molecular scales.

中文翻译：

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水/冰界面与固体表面附近纳米粒子相互作用的分子动力学研究

摘要 在这项研究中，对壁面上的水和冰与单个纳米颗粒的共存系统进行了非平衡分子动力学模拟，以揭示水凝固对壁面附近纳米颗粒的影响。我们进一步研究了当凝固界面接触壁面和颗粒时，颗粒的存在和尺寸对壁面附近水的密度分布和水分子作用于颗粒的力的影响。结果表明，凝固界面与壁面纳米颗粒之间存在强烈的相互影响；壁上的纳米颗粒可防止水在壁附近凝固。而且，随着凝固界面的接近，水分子作用在纳米颗粒上的力发生变化；显示冷却温度会影响该力的方向。这表明凝固过程是影响纳米粒子在分子尺度壁面上运动的关键影响因素。