Matejczyk, Bartlomiej and Valiskó, Mónika and Wolfram, MarieTherese and Pietschmann, JanFrederik and Boda, Dezső (2017) Multiscale modeling of a rectifying bipolar nanopore: Comparing PoissonNernstPlanck to Monte Carlo. JOURNAL OF CHEMICAL PHYSICS, 146 (12). p. 124125. ISSN 00219606

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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 NernstPlanck (NP) equation to compute ion transport in the framework of the implicitwater electrolyte model. The difference is that the PoissonBoltzmann theory is used in the PoissonNernstPlanck (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 twodimensional PNP. In addition, results of a nonlinear 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:  Article 

Subjects:  Q Science / természettudomány > QC Physics / fizika > QC03 Heat. Thermodinamics / hőtan, termodinamika Q Science / természettudomány > QC Physics / fizika > QC06 Physics of condensed matter / szilárdtestfizika Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia 
Depositing User:  Professor Dezső Boda 
Date Deposited:  18 May 2018 11:04 
Last Modified:  18 May 2018 11:04 
URI:  http://real.mtak.hu/id/eprint/79854 
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