title: Interatomic potential-based semiclassical theory for Lennard-Jones fluids.
abstract: An interatomic potential based semiclassical theory is proposed to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid confined in a channel. The inputs to the semiclassical formulation are the LJ parameters of the fluid and the wall, the density of channel wall atoms, and the average concentration of the fluid inside the channel. Using the semiclassical formulation, fluid confinement in channel with widths ranging from 2sigma ff to 100sigma ff, where sigma ff is the fluid-fluid LJ distance parameter, is investigated. The concentration and potential predicted by the semiclassical formulation are found to be in good agreement with those from equilibrium molecular dynamics simulations. While atomistic simulations in large channels are computationally expensive, the proposed semiclassical formulation can rapidly and accurately predict the concentration and potential profiles. The proposed semiclassical theory is thus a robust and fast method to predict the interfacial and "bulk" fluid phenomena in channels with widths ranging from the macroscale down to the scale of a few atomic diameters.
authors.affiliation: Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: A V
authors.initials: AV
authors.lastname: Raghunathan
authors.forename: J H
authors.initials: JH
authors.lastname: Park
authors.forename: N R
authors.initials: NR
authors.lastname: Aluru
mesh_terms: D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D004058:Diffusion; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D044367:Phase Transition; D010825:Physics / Q000379:methods; D012107:Research Design; D013816:Thermodynamics