Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow with Spatially and Temporally Periodic Boundary Conditions

Abstract

We apply the spatially and temporally periodic boundary conditions devised by Kraynik and Reinelt [Int. J. Multiphase Flow 18, 1045 (1992)] to an atomic fluid undergoing planar elongational flow. The periodic boundary conditions guarantee theoretically infinite simulation times, and thus provide the most promising method yet developed to simulate molecular fluids undergoing steady planar extension using nonequilibrium molecular dynamics techniques.