### 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 language | English |
---|---|

Article number | 124125 |

Journal | Journal of Chemical Physics |

Volume | 146 |

Issue number | 12 |

DOIs | |

Publication status | Published - Mar 28 2017 |

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### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*146*(12), [124125]. https://doi.org/10.1063/1.4978942

**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.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 146, no. 12, 124125. https://doi.org/10.1063/1.4978942

}

TY - JOUR

T1 - Multiscale modeling of a rectifying bipolar nanopore

T2 - Comparing Poisson-Nernst-Planck to Monte Carlo

AU - Matejczyk, Bartłomiej

AU - Valiskó, Mónika

AU - Wolfram, Marie Therese

AU - Pietschmann, Jan Frederik

AU - Boda, D.

PY - 2017/3/28

Y1 - 2017/3/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85016400975&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85016400975&partnerID=8YFLogxK

U2 - 10.1063/1.4978942

DO - 10.1063/1.4978942

M3 - Article

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

M1 - 124125

ER -