Molecular Dynamics Study of Interactions between the Water/ice Interface and a Nanoparticle in the Vicinity of a Solid Surface

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.

KEYWORDS:

• Non-equilibrium molecular dynamics
• solidification
• ice/water interface
• nanoparticle