Coarse-grained simulations of charge, current and flow in heterogeneous media.

@article{Rotenberg2010CoarsegrainedSO,
  title={Coarse-grained simulations of charge, current and flow in heterogeneous media.},
  author={Benjamin Rotenberg and Ignacio Pagonabarraga and Daan Frenkel},
  journal={Faraday discussions},
  year={2010},
  volume={144},
  pages={223-43; discussion 323-45, 467-81}
}
We present a coarse-grained simulation method for complex charged systems. This mesoscopic model couples a hydrodynamic description to a free energy functional accounting for the interactions between solvent(s) and charged solutes. It is implemented in a hybrid lattice-based algorithm, whereby the evolution of the overall mass and momentum is taken care of via a Lattice Boltzmann scheme, whereas the composition and ionic concentrations are updated using the link-flux method. Several… CONTINUE READING