Control of density fluctuations in atomistic-continuum simulations of dense liquids.

@article{Kotsalis2007ControlOD,
  title={Control of density fluctuations in atomistic-continuum simulations of dense liquids.},
  author={Evangelos M. Kotsalis and Jens H. Walther and Petros Koumoutsakos},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  year={2007},
  volume={76 1 Pt 2},
  pages={016709}
}
We present a control algorithm to eliminate spurious density fluctuations associated with the coupling of atomistic and continuum descriptions for dense liquids. A Schwartz domain decomposition algorithm is employed to couple molecular dynamics for the simulation of the atomistic system with a continuum solver for the simulation of the Navier-Stokes equations. The lack of periodic boundary conditions in the molecular dynamics simulations hinders the proper accounting for the virial pressure… CONTINUE READING