Abstract
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.
Highlights
The recent advances of nanotechnology have motivated the need for understanding molecular-level physics of nano-devices such as energy storage [1], water purification [2,3], electric power generators [4,5], biochips [6], and integrated fuel cells
It is demonstrated that the average density and pressure of the nanochannel vary depending on where the solid/fluid boundary is defined
This region is not occupied by both solid and fluid nucleus. This implies that the solid/fluid boundary is located within the depletion region
Summary
The recent advances of nanotechnology have motivated the need for understanding molecular-level physics of nano-devices such as energy storage [1], water purification [2,3], electric power generators [4,5], biochips [6], and integrated fuel cells. There has been little attention on the atomic-level definition of solid/fluid boundary. As MD simulation allows us to investigate molecular-level details of the necessary to define the solid/fluid boundary with atomic-level accuracy. Report that the evaluations propertiesthat adjacent to the solid/fluid interface are affected is necessary for accurate measurement of the contact angle Documented that reported a proper problems, definition there of theis no classical study on elucidating the atomic-level definition of solid/fluid boundary. Reported there is no classicalasMD study elucidating the atomic-level definition of we show the effects of the defined boundary on thermodynamic properties and material. Inert thermodynamic properties, equilibrium MD simulation is conducted for various diameters under species (Ar, He) were considered.
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