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Interatomic potential-based semiclassical theory for Lennard-Jones fluids A. V. Raghunathan, J. H. Park, and N. R. Alurua
 

Summary: Interatomic potential-based semiclassical theory for Lennard-Jones fluids
A. V. Raghunathan, J. H. Park, and N. R. Alurua
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign,
Urbana, Illinois 61801, USA
Received 3 July 2007; accepted 10 September 2007; published online 1 November 2007
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 2 ff to 100 ff, where 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. 2007 American Institute of Physics.
DOI: 10.1063/1.2793070
I. INTRODUCTION
There is currently growing interest in designing micro

  

Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collections: Engineering; Materials Science