2 papers
physics.app-ph2018
Mechanosensitive ion permeation across sub-nanoporous MoS monolayers
A. Fang, K. Kroenlein, A. Smolyanitsky
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum di…
physics.app-ph2018
Aqueous ion trapping and transport in graphene-embedded 18-crown-6 ether pores
A. Smolyanitsky, E. Paulechka, K. Kroenlein
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We sho…