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Development, Characterization, and Evaluation of CAGE-based Ionic Liquid Systems for Transdermal Delivery
Published on: September 26, 2025
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Field-Dependent Dehydration and Optimal Ionic Escape Paths for C2N Membranes.
Miraslau L Barabash1, William A T Gibby1, Carlo Guardiani1,2
1Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
The Journal of Physical Chemistry. B
|June 11, 2021
Summary
Ion transport through subnanometer pores shows bias-dependent behavior. Field-induced changes in ion dehydration and hydration shells alter permeation barriers, deviating from analytical models.
Area of Science:
- Physical Chemistry
- Nanotechnology
- Computational Science
Background:
- Analytic theories often assume bias-independent permeation barriers for ion transport in nanopores.
- Subnanometer pores and finite bias complicate analytical interpretations of ion transport.
- Advances in fabrication and simulation necessitate understanding field-induced phenomena in ion transport.
Purpose of the Study:
- To investigate electrostatically driven ion permeation through subnanoporous carbon nitride (C2N) membranes.
- To analyze field-induced phenomena affecting ion transport barriers.
- To compare atomistic simulations with analytical models like the Nernst-Planck equation.
Main Methods:
- Atomistic modeling of ion permeation through C2N membranes.
- Analysis of ionic escape trajectory probability distributions.
- Simulation of current-voltage characteristics.
- Comparison with the 1D Nernst-Planck model.
Main Results:
- The optimal ion escape path switches configuration with changing bias magnitude.
- Two mechanisms contribute to field-induced barrier changes: ion dehydration and hydration shell asymmetry.
- Simulated currents deviate from analytical estimates at high fields due to these barriers.
Conclusions:
- Ion transport through subnanoporous membranes is significantly influenced by electric field bias.
- Field-induced changes in ion hydration are critical for understanding permeation barriers.
- Existing analytical models require refinement to account for field-dependent transport phenomena.
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