Ion transport across solid-state ion channels perturbed by directed strain

We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS 2 . When the pore-containing membrane is subject to uniaxial tensile strains applied in various directions, the corresponding perme...

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Bibliographic Details
Published in:Nanoscale 2020-05, Vol.12 (18), p.1328-1334
Main Authors: Smolyanitsky, A, Fang, A, Kazakov, A. F, Paulechka, E
Format: Article
Language:English
Subjects:
Anisotropy
Axisymmetric flow
Computer simulation
Electrostatics
Graphene
Ion channels
Ion transport
Membranes
Molecular dynamics
Permeability
Porosity
Quantum chemistry
Solid state
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Summary:We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS 2 . When the pore-containing membrane is subject to uniaxial tensile strains applied in various directions, the corresponding permeability exhibits considerable directional dependence. This anisotropy is shown to arise from directed perturbations of the local electrostatics by the corresponding pore deformation, as enabled by the pore edge geometries and atomic compositions. By considering nanopores with ionic permeability that depends on the strain direction, we present model systems that may yield a detailed understanding of the structure-function relationship in solid-state and biological ion channels. Specifically, the observed anisotropic effects potentially enable the use of permeation measurements across strained membranes to obtain directional profiles of ion-pore energetics as contributed by groups of atoms or even individual atoms at the pore edge. The resulting insight may facilitate the development of subnanoscale pores with novel functionalities arising from locally asymmetric pore edge features. Using computer simulations, we demonstrate ion permeation measurements across strained membranes that may potentially be used to obtain directional profiles of ion-pore energetics as contributed by the pore edge atoms.
ISSN:2040-3364
2040-3372
DOI:10.1039/d0nr01858a