Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics

被引:47
作者
Baranyai, A
Cummings, PT
机构
[1] Eotvos Lorand Univ, Dept Theoret Chem, H-1518 Budapest 112, Hungary
[2] Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA
[3] Oak Ridge Natl Lab, Div Chem Technol, Oak Ridge, TN 37831 USA
关键词
D O I
10.1063/1.478082
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 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. (C) 1999 American Institute of Physics. [S0021-9606(99)51901-6].
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页码:42 / 45
页数:4
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