An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions.

@article{Medina2015AnED,
  title={An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions.},
  author={Stefan Medina and Jiajia Zhou and Zhen‐Gang Wang and Friederike Schmid},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 2},
  pages={
          024103
        }
}
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the concentration of the ionic species is described using Brownian pseudo particles. The method is designed especially for systems with high salt concentrations, as explicit treatment of the salt ions becomes computationally expensive. For illustration, we apply… 
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References

SHOWING 1-10 OF 150 REFERENCES
Direct numerical simulations of electrophoresis of charged colloids.
TLDR
This method enables us to compute the time evolutions of colloidal particles, ions, and host fluids simultaneously by solving Newton, advection-diffusion, and Navier-Stokes equations so that the electrohydrodynamic couplings can be fully taken into account.
Discrete solution of the electrokinetic equations.
TLDR
A robust scheme for solving the electrokinetic equations is presented, combining the lattice-Boltzmann method with a discrete solution of the convection-diffusion equation for the different charged and neutral species that compose the fluid.
Implicit method for simulating electrohydrodynamics of polyelectrolytes.
We introduce a novel method to couple Lennard-Jones beads to a lattice-Boltzmann fluid by adding a term which represents the slip within the Debye layer with respect to the surrounding fluid. The
Mesoscopic simulations of the counterion-induced electro-osmotic flow: a comparative study.
TLDR
Two simulation methods are compared, dissipative particle dynamics (DPD) and coupled lattice-Boltzmann/molecular dynamics (LB/MD).
Dielectric response of nanoscopic spherical colloids in alternating electric fields: a dissipative particle dynamics simulation
  • Jiajia Zhou, F. Schmid
  • Physics
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2012
TLDR
The results are in good agreement with the theoretical prediction of the Maxwell-Wagner-O'Konski theory, especially for uncharged colloids.
Static and dynamic properties of dissipative particle dynamics
The algorithm for the dissipative particle dynamics ~DPD! fluid, the dynamics of which is conceptually a combination of molecular dynamics, Brownian dynamics, and lattice gas automata, is designed
Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants
Electrostatic interactions have been incorporated in dissipative particle dynamics (DPD) simulation. The electrostatic field is solved locally on a grid. Within this formalism, local inhomogeneities
Electrostatic interactions in dissipative particle dynamics using the Ewald sums.
TLDR
The electrostatic interactions in dissipative particle dynamics (DPD) simulations are calculated using the standard Ewald sum method and the structure of the fluid is analyzed through the radial distribution function between charged particles in good agreement with those reported by Groot.
Towards better integrators for dissipative particle dynamics simulations
TLDR
It is demonstrated that commonly used integration schemes in dissipative particle dynamics give rise to pronounced artifacts in physical quantities such as the compressibility and the diffusion coefficient.
...
...