Subatomic-Level Solid/Fluid Boundary of Lennard-Jones Atoms: A Molecular Dynamics Study of Metal-Inert Fluid Interface

At the molecular scale, the definition of solid/fluid boundary is ambiguous since its defining precision is comparable to the size of the electron orbitals. It is important to figure out the sub-atomic-level solid/fluid boundary as the definition of the solid/fluid interface is related to estimating various properties such as slip length, Kapitza resistance, confined volume, thermodynamic properties, and material properties. In this work, molecular dynamics (MD) simulations were conducted to show the effects of the solid/fluid boundary on estimating thermodynamic properties. Our results reveal that the different definitions of solid/fluid boundary can cause a considerable impact on quantitative analysis and even qualitative analysis of a nanoscale system. The solid/fluid boundary for Lennard-Jones atoms is determined within sub-atomic precision via heat transfer MD simulations and microscopic heat flux relation. The result shows that solid/fluid boundary is slightly shifted to the fluid regime as the temperature increase. We suggested a mathematical expression of solid/fluid boundary of LJ atom that is theoretically estimated by ignoring the thermal vibration. The results presented in this work are expected to improve the accuracy of analyzing nanoscale phenomena as well as the continuum-based models for nanoscale heat and mass transport.