Periodic boundary conditions for long-time nonequilibrium molecular dynamics simulations of incompressible flows.

@article{Dobson2014PeriodicBC,
  title={Periodic boundary conditions for long-time nonequilibrium molecular dynamics simulations of incompressible flows.},
  author={Matthew Dobson},
  journal={The Journal of chemical physics},
  year={2014},
  volume={141 18},
  pages={
          184103
        }
}
  • M. Dobson
  • Published 29 August 2014
  • Physics
  • The Journal of chemical physics
This work presents a generalization of the Kraynik-Reinelt (KR) boundary conditions for nonequilibrium molecular dynamics simulations. In the simulation of steady, homogeneous flows with periodic boundary conditions, the simulation box deforms with the flow, and it is possible for image particles to become arbitrarily close, causing a breakdown in the simulation. The KR boundary conditions avoid this problem for planar elongational flow and general planar mixed flow [T. A. Hunt, S. Bernardi… 

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