A Molecular Dynamics Study on Wetting Phenomena at a Solid Surface with a Nanometer-Scale Slit Pore.

Abstract

Non-equilibrium molecular dynamics simulations are conducted for the liquid wetting phenomena on a solid surface with a nanometer-scale slit pore. All interactions between molecules or atoms are assumed to be 12-6 Lennard-Jones (LJ) potential in order to examine the fundamental mechanisms of the wetting phenomena qualitatively. The Lorentz-Berthelot combining rule is applied to obtain the standard parameters between fluid molecules and solid atoms, which are controlled by using relative parameters to change the interaction intensity. The energy of fluid molecules in the vicinity of the entrance of the slit pore is investigated in detail so as to elucidate the mechanism of the liquid wetting phenomena from a molecular energy point of view. The results show that the total energy per unit volume of fluid molecules in the vicinity of the solid surface inside the slit pore becomes lower than that of the bulk part of the liquid membrane which exists outside the slit pore when the wetting phenomena occur.