Mechanosensitive ion permeation across sub-nanoporous MoS$_2$ monolayers

Abstract: We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum disulfide (MoS$_2$) 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.