Ion current rectification in a confined conical nanopore with high solution concentrations

Ge, Yaojun; Zhu, Jie; Kang, Min; Xian, Jieyu; An, Qinyou; Guan, Zhong

doi:10.1080/08927022.2015.1124103

Cited by 6 publications

(6 citation statements)

References 26 publications

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“…As dimensions of nanopores shrink, however, the demand for models with more details rose. This means all atom models, where not only the ions, but membrane atoms and water molecules are modeled explicitly and simulated with the molecular dynamics (MD) technique [40,41,42,43,44,45]. These models provide insight into important local microscopic mechanisms, this modeling level, however, is still too expen-sive to simulate global device-level phenomena.…”

Section: Introductionmentioning

confidence: 99%

Multiscale analysis of the effect of surface charge pattern on a nanopore’s rectification and selectivity properties: From all-atom model to Poisson-Nernst-Planck

Valiskó

Matejczyk

Ható

et al. 2019

The Journal of Chemical Physics

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We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing (2) hard-sphere ions studied with the Local Equilibrium Monte Carlo simulation method (computing ionic correlations accurately), and (3) point ions studied with Poisson-Nernst-Planck (PNP) theory (mean-field approximation). We show that reduced models are able to reproduce device functions (rectification and selectivity) for a wide variety of charge patterns; that is, reduced models are useful in understanding the mesoscale physics of the device (i.e., how the current is produced). We also analyze the relationship of the reduced implicit-water models with the explicit-water model and show that diffusion coefficients in the reduced models can be used as adjustable parameters with which the results of the explicit-and implicit-water models can be related. We find that the values of the diffusion coefficients are sensitive to the net charge of the pore, but are relatively transferable to different voltages and charge patterns with the same total charge. Multiscale analysis of the effect of surface charge pattern on a nanopore's rectification and selectivity properties: from all-atom model to Poisson-Nernst-Planck -4/15

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Section: Introductionmentioning

confidence: 99%

Multiscale analysis of the effect of surface charge pattern on a nanopore’s rectification and selectivity properties: From all-atom model to Poisson-Nernst-Planck

Valiskó

Matejczyk

Ható

et al. 2019

The Journal of Chemical Physics

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“…Ge et al . used molecular dynamics simulation to study ICR in tapered nanopores with high solution concentrations . The simulation results showed that the ICR is still affected by the solution concentration and surface charge properties even without the electric double layer (EDL) overlap and at high solution concentrations.…”

Section: Applications Of Ion Transport Based On Icpmentioning

confidence: 99%

A review: applications of ion transport in micro‐nanofluidic systems based on ion concentration polarization

Han

Chen

2019

J of Chemical Tech & Biotech

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Lab-on-a-chip has been used widely in rapid, high-throughput and low-consumption analysis of samples in biochemistry. The ion concentration polarization (ICP) produced by ion-selective transport of nanochannels provides a novel solution for problems in ultra-low concentration sample detection, systems biology and desalination. This paper reviews the applications of ion transport based on the principle of ICP in micro-nanofluidic systems. First, the fundamental governing equations of ICP are described. Then, the applications of nano-electrokinetic ion enrichment and ion current rectification (ICR) are introduced. Nano-electrokinetic ion enrichment is used mainly in the fields of molecular enrichment, ultra-low concentration sample detection and seawater desalination. ICR is applied mainly to the sensitive detection of analytical substances such as proteins, nucleic acids and small molecules. The application of ion transport based on ICP principle is summarized and the possible directions worthy of further research are proposed.

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“…Although bipolar nanopores have been studied with the PNP theory extensively [54,36,23,55,56,2,57,58,59,60,61,62,63,64], we are not aware of any paper where this system is examined by molecular simulations apart from our previous study for a rectifying bipolar ion channel [65] and our parallel study where we compare to PNP [66]. We are aware only of a few MD studies [67,68,69,70,71,72] for other types of nanopores.…”

Section: Modelsmentioning

confidence: 99%

Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations

Ható

Valiskó

Kristóf

et al. 2017

Phys. Chem. Chem. Phys.

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In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore at two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics technique. In a reduced model, we use implicit water and apply the Local Equilibrium Monte Carlo method together with the Nernst-Planck transport equation. This hybrid method makes the fast calculation of ion transport possible at the price of lost details. We show that the implicit-water model is an appropriate representation of the explicit-water model when we look at the system at the device (i.e., input vs. output) level. The two models produce qualitatively similar behavior of the electrical current for different voltages and model parameters. Looking at the details of concentration and potential profiles, we find profound differences between the two models. These differences, however, do not influence the basic behavior of the model as a device because they do not influence the z-dependence of the concentration profiles which are the main determinants of current. These results then address an old paradox: how do reduced models, whose assumptions should break down in a nanoscale device, predict experimental data? Our simulations show that reduced models can still capture the overall device physics correctly, even though they get some important aspects of the molecular-scale physics quite wrong; reduced models work because they include the physics that is necessary from the point of view of device function. Therefore, reduced models can suffice for general device understanding and device design, but more detailed models might be needed for molecular level understanding.

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Ion current rectification in a confined conical nanopore with high solution concentrations

Cited by 6 publications

References 26 publications

Multiscale analysis of the effect of surface charge pattern on a nanopore’s rectification and selectivity properties: From all-atom model to Poisson-Nernst-Planck

Multiscale analysis of the effect of surface charge pattern on a nanopore’s rectification and selectivity properties: From all-atom model to Poisson-Nernst-Planck

A review: applications of ion transport in micro‐nanofluidic systems based on ion concentration polarization

Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations

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