Periodic boundary conditions for the simulation of uniaxial extensional flow

Abstract

It is very common with molecular dynamics and other simulation techniques to apply Lees-Edwards periodic boundary conditions (PBCs) for the simulation of shear flow. However the behavior of a complex liquid can be quite different under extensional flow. Simple deformation of a simulation cell and its periodic images only allows for simulations of these flows with short duration. For the simulation of planar extensional flow it was recognized that the PBCs of Kraynik and Reinelt [Int. J. Multiphase Flow 18, 1045 (1992)] could be used to perform simulations of this flow with arbitrary duration. However, a very common extensional flow in industrial applications and experiment is uniaxial extensional flow. Kraynik and Reinelt found that their method could not be directly generalized to this flow because of the lack of a lattice which reproduces itself during uniaxial extension. PBCs are presented in this article which solve this problem, by finding a lattice which is compatible with the flow, finding the reduced basis to the lattice at all times and using this basis when calculating the position and separation of particles. Using these new PBCs we perform nonequilibrium molecular dynamics simulations of a simple liquid and show that the technique gives results which agree with those from simulations using simply deforming PBCs.