Multiscale modeling of a rectifying bipolar nanopore

Comparing Poisson-Nernst-Planck to Monte Carlo

Bartłomiej Matejczyk, Mónika Valiskó, Marie Therese Wolfram, Jan Frederik Pietschmann, D. Boda

Research output: Contribution to journalArticle

8 Citations (Scopus)

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.

Original languageEnglish
Article number124125
JournalJournal of Chemical Physics
Volume146
Issue number12
DOIs
Publication statusPublished - Mar 28 2017

Fingerprint

Nanopores
Electrolytes
profiles
electrolytes
Ions
porosity
crowding
simulation
rectification
Surface charge
Monte Carlo method
ions
Monte Carlo methods
continuums
radii
Water
Electric potential
electric potential
approximation
water

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Multiscale modeling of a rectifying bipolar nanopore : Comparing Poisson-Nernst-Planck to Monte Carlo. / Matejczyk, Bartłomiej; Valiskó, Mónika; Wolfram, Marie Therese; Pietschmann, Jan Frederik; Boda, D.

In: Journal of Chemical Physics, Vol. 146, No. 12, 124125, 28.03.2017.

Research output: Contribution to journalArticle

Matejczyk, Bartłomiej ; Valiskó, Mónika ; Wolfram, Marie Therese ; Pietschmann, Jan Frederik ; Boda, D. / Multiscale modeling of a rectifying bipolar nanopore : Comparing Poisson-Nernst-Planck to Monte Carlo. In: Journal of Chemical Physics. 2017 ; Vol. 146, No. 12.
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