Steady-state electrodiffusion from the Nernst-Planck equation coupled to Local Equilibrium Monte Carlo simulations

D. Boda, Dirk Gillespie

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

We propose a procedure to compute the steady-state transport of charged particles based on the Nernst-Planck (NP) equation of electrodiffusion. To close the NP equation and to establish a relation between the concentration and electrochemical potential profiles, we introduce the Local Equilibrium Monte Carlo (LEMC) method. In this method, Grand Canonical Monte Carlo simulations are performed using the electrochemical potential specified for the distinct volume elements. An iteration procedure that self-consistently solves the NP and flux continuity equations with LEMC is shown to converge quickly. This NP+LEMC technique can be used in systems with diffusion of charged or uncharged particles in complex three-dimensional geometries, including systems with low concentrations and small applied voltages that are difficult for other particle simulation techniques.

Original languageEnglish
Pages (from-to)824-829
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume8
Issue number3
DOIs
Publication statusPublished - Mar 13 2012

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Charged particles
Monte Carlo methods
Fluxes
Geometry
charged particles
Electric potential
simulation
continuity equation
iteration
Monte Carlo method
low concentrations
electric potential
profiles
geometry
Monte Carlo simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Steady-state electrodiffusion from the Nernst-Planck equation coupled to Local Equilibrium Monte Carlo simulations. / Boda, D.; Gillespie, Dirk.

In: Journal of Chemical Theory and Computation, Vol. 8, No. 3, 13.03.2012, p. 824-829.

Research output: Contribution to journalArticle

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