Molecular Dynamics Simulations of a Nanoconfined Lennard-Jones Fluid Leakage

Abstract

Modelling leakages can be a complex task due to non-equilibrium aspects. Although considerable research has been devoted to model and study releases, the molecular behaviour of the leakage, or even the leakage in a molecular scale, is still quite unexplored. This paper simulates a nanoleakage of a hypothetical fluid via molecular dynamics (MD). The Lennard-Jones potential was assigned to fluid-fluid interactions and the repulsive part of Weeks-Chandler-Andersen potential to the fluidwall ones. Two different flow regimes are observed through the MD simulations. Nonetheless, a physical explanation that would explain such a phenomenon remains to be addressed.