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Pore Transport and Ion-Pair Transport

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Modeling Ion Transport and Selectivity via a Lennard-Jones Modified Poisson-Nernst-Planck Approach.

Zhouwen Cao1,2, Qiaojun Fang1,2, Benzhuo Lu3,4

  • 1Laboratory of Theoretical and Computational Nanoscience, CAS Key Laboratory for Biological Effects of Nanomaterials & Nanosafety, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Chinese Academy of Sciences, Beijing 100190, P. R. China.

The Journal of Physical Chemistry. B
|June 24, 2026
PubMed
Summary

This study introduces a modified Poisson-Nernst-Planck model incorporating Lennard-Jones potentials to better simulate ion transport. The enhanced model accurately predicts ion selectivity in channels, crucial for understanding physiological processes.

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Area of Science:

  • Computational Biophysics
  • Nanoscale Ion Transport
  • Membrane Physiology

Background:

  • Ion transport across membranes is critical for central nervous system function and human physiology.
  • Classical Poisson-Nernst-Planck (PNP) models struggle with non-Coulombic ion interactions, limiting species discrimination (e.g., Na+, K+).

Purpose of the Study:

  • To develop a modified PNP model that accounts for non-Coulombic interactions using Lennard-Jones (LJ) potentials.
  • To investigate the influence of LJ parameters on ion concentration distributions and transmembrane transport.
  • To elucidate structure-property relationships for designing selective nanopores.

Main Methods:

  • Developed a three-dimensional computable PNP model incorporating Lennard-Jones potential.
  • Estimated Na+/K+ selectivity ratio for a sodium ion channel protein.
  • Systematically analyzed effects of nanochannel and ionic parameters on transport using an axisymmetric model.

Main Results:

  • The modified PNP model showed good agreement with molecular dynamics simulations for Na+/K+ selectivity.
  • LJ potential parameters (energy $\epsilon$, distance $\delta$) dictate the sign of ion current modulation (enhancement/suppression).
  • Channel geometry influences the amplitude of current modulation; a phase diagram correlates LJ parameters with current modulation.

Conclusions:

  • The Lennard-Jones modified PNP model accurately captures ion selectivity and transport phenomena.
  • LJ potential parameters and channel geometry are key determinants of ion current modulation.
  • Findings provide insights for the rational design of ion-selective nanopores.