Fluctuating hydrodynamics for multiscale simulation of inhomogeneous fluids: mapping all-atom molecular dynamics to capillary waves.

@article{Shang2011FluctuatingHF,
  title={Fluctuating hydrodynamics for multiscale simulation of inhomogeneous fluids: mapping all-atom molecular dynamics to capillary waves.},
  author={Barry Z Shang and Nikolaos K. Voulgarakis and Jhih-Wei Chu},
  journal={The Journal of chemical physics},
  year={2011},
  volume={135 4},
  pages={044111}
}
We introduce a multiscale framework to simulate inhomogeneous fluids by coarse-graining an all-atom molecular dynamics (MD) trajectory onto sequential snapshots of hydrodynamic fields. We show that the field representation of an atomistic trajectory is quantitatively described by a dynamic field-theoretic model that couples hydrodynamic fluctuations with a Ginzburg-Landau free energy. For liquid-vapor interfaces of argon and water, the parameters of the field model can be adjusted to reproduce… CONTINUE READING