Hadjiconstantinou, N. G.

DOE OSTI2022

On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations

Here, we show that nonequilibrium and equilibrium measurements of slip are consistent, provided the hydrodynamic wall location associated with the equilibrium measurement is properly taken into account. The latter is a strong function of the fluid state and wall-fluid interaction and cannot be neglected as it typically has been. Our results are based on an alternative approach for calculating the hydrodynamic wall location which alleviates most of the difficulties associated with its calculation via a Green-Kubo integral that appear to have contributed to its neglect. Extensive molecular dynamics simulations are used to validate our approach including a model for calculating the slip length that does not involve a Green-Kubo integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

An atomistic model for the thermal resistance of a liquid–solid interface

The thermal resistance associated with the interface between a solid and a liquid is analysed from an atomistic point of view. Partial evaluation of the associated Green–Kubo integral elucidates the various factors governing heat transport across the interface and leads to a quantitative model for the thermal resistance in terms of atomistic-level system parameters. The model is validated using molecular dynamics simulations.

Mechanics↗