title: Multiscale modeling of a rectifying bipolar nanopore: Comparing Poisson-Nernst-Planck to Monte Carlo.
abstract: In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the Nernst-Planck (NP) equation to compute ion transport in the framework of the implicit-water electrolytemodel. The difference is that the Poisson-Boltzmann theory is used in the Poisson-Nernst-Planck (PNP) approach, while the Local Equilibrium Monte Carlo (LEMC) method is used in the particle simulation approach (NP+LEMC) to relate the concentration profile to the electrochemical potential profile. Since we consider a bipolar pore which is short and narrow, we perform simulations using two-dimensional PNP. In addition, results of a non-linear version of PNP that takes crowding of ions into account are shown. We observe that the mean field approximation applied in PNP is appropriate to reproduce the basic behavior of the bipolar nanopore (e.g., rectification) for varying parameters of the system (voltage, surface charge,electrolyte concentration, and pore radius). We present current data that characterize the nanopore's behavior as a device, as well as concentration, electrical potential, and electrochemical potential profiles.
authors.affiliation: Department of Mathematics, University of Warwick, CV4 7AL Coventry, United Kingdom.
authors.forename: Bartłomiej
authors.initials: B
authors.lastname: Matejczyk
authors.affiliation: Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
authors.forename: Mónika
authors.initials: M
authors.lastname: Valiskó
authors.affiliation: Department of Mathematics, University of Warwick, CV4 7AL Coventry, United Kingdom.
authors.forename: Marie-Therese
authors.initials: MT
authors.lastname: Wolfram
authors.affiliation: Institute for Computational and Applied Mathematics, WWU Münster, Münster 48149, Germany.
authors.forename: Jan-Frederik
authors.initials: JF
authors.lastname: Pietschmann
authors.affiliation: Department of Physical Chemistry, University of Pannonia, P.O. Box 158, H-8201 Veszprém, Hungary.
authors.forename: Dezső
authors.identifier: 0000000230391247
authors.initials: D
authors.lastname: Boda