A New Criterion Number for the Boundary Conditions at the Solid/Liquid Interface in Nanoscale

Abstract

A simple, but important three-atom model was proposed at the solid/liquid interface, leading to a new criterion number, λ, governing the boundary conditions (BCs) in nanoscale. The solid wall is considered as the face-centered-cubic (fcc) structure. The fluid is the liquid argon with the well-known LJ potential. Based on the concept, the two micro-systems have the same BCs if they have the same criterion number. The degree of the locking BCs is enhanced when λ equals to 0.757. Such critical criterion number results in the substantial epitaxial ordering and one, two, or even three liquid layers are locked by the solid wall, depending on the coupling energy scale ratio of the solid and liquid atoms. With deviation from the critical criterion number, the flow approaches the slip BCs and there are little ordering structures within the liquid. Always at the same criterion number, the degree of the slip is decreased or the locking is enhanced with increasing the coupling energy scale ratio of the solid and liquid atoms. The above analysis is well confirmed by the molecular dynamics (MD) simulation. The slip length is well correlated in terms of the new criterion number. The future work is suggested to extend the present theory for other microstructures of the solid wall atoms and quasi-LJ potentials.

The authors thank the National Natural Science Foundation of China with the contract number of 10272102 for the financial support.

Keywords:

• boundary conditions
• three-atom-model
• criterion number
• epitaxial ordering structure
• slip length

Notes

The authors thank the National Natural Science Foundation of China with the contract number of 10272102 for the financial support.