Modelling solid-state nanopores with a combination of the Poisson-Nernst-Planck equations and Brownian dynamics

Liesbeth Van Oeffelen, Wim Van Roy, Daniel Charlier, Liesbet Lagae, Gustaaf Borghs

Onderzoeksoutput: Conference paper

Samenvatting

Ionic currents through nanopores can be simulated by means of different physical models, such as the continuum Poisson-Nernst-Planck (PNP) equations, Brownian dynamics (BD) and molecular dynamics (MD). Each of these models is appropriate on a different length scale. Ideally, the access resistance of the pore would be modelled by the PNP equations, and the pore itself by Brownian and/or molecular dynamics. Hence, the question arises how these models can be combined into one simulation. In this paper, we show how this can be done for the PNP and BD models. As the usual steady-state formulation of the PNP equations cannot be applied in this case, we implemented a time-dependent version. Even without the combination with BD, we show that this can give insight in physically relevant questions such as ion concentration polarization and its effect on the pore conductance, current convergence and rectification.
Originele taal-2English
TitelUnknown
StatusPublished - 31 okt 2012
EvenementNanopores Conference 2012 - Lanzarote, Spain
Duur: 6 feb 201210 feb 2012

Other

OtherNanopores Conference 2012
Periode6/02/1210/02/12
AnderPresentation on "Modelling solid-state nanopores with a combination of the Poisson-Nernst-Planck equations and Brownian dynamics"

Vingerafdruk Duik in de onderzoeksthema's van 'Modelling solid-state nanopores with a combination of the Poisson-Nernst-Planck equations and Brownian dynamics'. Samen vormen ze een unieke vingerafdruk.

  • Nanopores Conference 2012

    Liesbeth Van Oeffelen (Speaker)
    6 feb 201210 feb 2012

    Activiteit: Talk or presentation at a conference

Citeer dit