Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics
- Department of Theoretical Chemistry, Eoetvoes University, 1518 Budapest 112, P.O. Box 32 (Hungary)
- Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-220
We present a novel method for performing steady state nonequilibrium molecular dynamics simulation of planar elongation flow based on the studies of Kraynik and Reinelt [Int. J. Multiphase Flow {bold 18}, 1045 (1992)]. These authors identified the orientation of the unit cell which leads to periodic behavior of the square lattice with the minimum period. This way the exponential deformation of the system periodically returns to a state where replacing some of the original particles with their images the initial state boundaries are recovered. We adopted their theoretical results to nonequilibrium molecular dynamics simulations and performed representative calculations for simple fluids. The new method solves the long-standing problem of simulating planar elongation flow in the steady state. {copyright} {ital 1999 American Institute of Physics.}
- OSTI ID:
- 289246
- Journal Information:
- Journal of Chemical Physics, Vol. 110, Issue 1; Other Information: PBD: Jan 1999
- Country of Publication:
- United States
- Language:
- English
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