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A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids
 

Summary: A transferable coarse-grained potential to study the structure of confined,
supercritical Lennard-Jones fluids
T. Sanghi and N. R. Alurua
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and
Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
Received 11 September 2009; accepted 16 December 2009; published online 27 January 2010
In this paper, we develop a transferable coarse-grained interatomic potential to study the structure
of simple spherical and nonpolar Lennard-Jones LJ fluids confined at supercritical temperatures.
The potential is used in empirical potential based quasicontinuum theory, A. V. Raghunathan et al.,
J. Chem. Phys. 127, 174701 2007 to study the structure of three simple LJ fluids oxygen,
methane, and argon confined in slitlike geometries. The results obtained using the coarse-grained
interatomic potential are found to be in good agreement with those predicted by equilibrium
molecular dynamics simulations. 2010 American Institute of Physics. doi:10.1063/1.3289722
I. INTRODUCTION
Fluids confined between solid surfaces with separation
ranging from micrometers to a few tens of nanometers are
playing an increasingly important role in many scientific and
engineering applications such as lab-on-a-chip, energy stor-
age, water purification, and nanomanufacturing.13
At nano-

  

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

 

Collections: Engineering; Materials Science