Display options
Cite
Boda D, Gillespie D. Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations. J Chem Theory Comput. 2012;8(3):824-9doi: 10.1021/ct2007988.
Boda, D., & Gillespie, D. (2012). Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations. Journal of chemical theory and computation, 8(3), 824-9. https://doi.org/10.1021/ct2007988
Boda, Dezső, and Gillespie, Dirk. "Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations." Journal of chemical theory and computation vol. 8,3 (2012): 824-9. doi: https://doi.org/10.1021/ct2007988
Boda D, Gillespie D. Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations. J Chem Theory Comput. 2012 Mar 13;8(3):824-9. doi: 10.1021/ct2007988. Epub 2012 Feb 10. PMID: 26593344.
Copy Download .nbib Format: NLM
Share it on

J Chem Theory Comput. 2012 Mar 13;8(3):824-9. doi: 10.1021/ct2007988. Epub 2012 Feb 10.

Steady-State Electrodiffusion from the Nernst-Planck Equation Coupled to Local Equilibrium Monte Carlo Simulations.

Journal of chemical theory and computation

Dezső Boda, Dirk Gillespie

Affiliations

  1. Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
  2. Department of Molecular Biophysics and Physiology, Rush University Medical Center, Chicago, Illinois 60612, United States.

PMID: 26593344 DOI: 10.1021/ct2007988

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.

Publication Types