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Multiscale modeling of a rectifying bipolar nanopore : comparing Poisson-Nernst-Planck to Monte Carlo
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Matejczyk, Bartlomiej, Valisko, M., Wolfram, Marie-Therese, Pietschmann, J -F. and Boda, D. (2017) Multiscale modeling of a rectifying bipolar nanopore : comparing Poisson-Nernst-Planck to Monte Carlo. Journal of Chemical Physics, 146 (12). 124125 . doi:10.1063/1.4978942
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Official URL: https://doi.org/10.1063/1.4978942
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 electrolyte model. 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.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||||
| Library of Congress Subject Headings (LCSH): | Transport theory , Nanopores -- Mathematical models | ||||||
| Journal or Publication Title: | Journal of Chemical Physics | ||||||
| Publisher: | American Institute of Physics | ||||||
| ISSN: | 0021-9606 | ||||||
| Official Date: | 29 March 2017 | ||||||
| Dates: |
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| Volume: | 146 | ||||||
| Number: | 12 | ||||||
| Article Number: | 124125 | ||||||
| DOI: | 10.1063/1.4978942 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||
| Funder: | Országos Tudományos Kutatási Alapprogramok (OTKA), Deutsche Forschungsgemeinschaft (DFG), Österreichische Akademie der Wissenschaften [Austrian Academy of Sciences] | ||||||
| Grant number: | OTKA NN113527 (OTKA), Grant 1073/1-2 (DFG), Grant NST-001 (Österreichische Akademie der Wissenschaften) |
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