Mechanosensitive ion permeation across sub-nanoporous MoS2 monolayers

Published

January 23, 2019

Author(s)

Alta Y. Fang, Kenneth Kroenlein, Alexander Smolyanitsky

Abstract

We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across subnanoporous monolayer molybdenum disulfide (MoS2) membranes subject to varying tensile strains. Driven by a transmembrane electric field, highly mechanosensitive permeation of both anions and cations is demonstrated in membranes featuring certain pore structures. For pores that are permeable when unstrained, we demonstrate ion current modulation by a factor of over 20 in the tensile strain range of 0–4%. For unstrained pores that are impermeable, a clear strain-induced onset of permeability is demonstrated within the same range of strains. The underlying mechanism is shown to be a strain-induced reduction of the generally repulsive ion–pore interactions resulting from the ions' short-range interactions with the atoms in the pore interior and desolvation effects. The mechanosensitive pores considered in this work gain their electrostatic properties from the pore geometries and in principle do not require additional chemical functionalization. Here we propose the possibility of a new class of mechanosensitive nanoporous materials with permeation properties determined by the targeted engineering of vacancy defects.

Citation

Journal of Physical Chemistry C

Pub Type

Journals

Download Paper

https://doi.org/10.1021/acs.jpcc.8b11224

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Keywords

ion permeation, 2D materials, molybdenum disulfide, theory, simulation

Citation

Fang, A. , Kroenlein, K. and Smolyanitsky, A. (2019), Mechanosensitive ion permeation across sub-nanoporous MoS2 monolayers, Journal of Physical Chemistry C, [online], https://doi.org/10.1021/acs.jpcc.8b11224, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=926935 (Accessed November 25, 2025)