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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.
|Status||Published - 31 okt 2012|
|Evenement||Nanopores Conference 2012 - Lanzarote, Spain|
Duur: 6 feb 2012 → 10 feb 2012
|Other||Nanopores Conference 2012|
|Periode||6/02/12 → 10/02/12|
|Ander||Presentation on "Modelling solid-state nanopores with a combination of the Poisson-Nernst-Planck equations and Brownian dynamics"|