Modelling the Uptake and Transport of Lanthanide Ions Through MoS₂ and Other Membranes

This talk will present recent computational studies of the Schatz group in collaboration with the Chong Liu and her group at the University of Chicago concerning the uptake and transport of lanthanides ions through membranes that consist of stacked layers of MoS₂ that have been functionalized with acetate. These calculations have primarily been studied with molecular dynamics using 12-6-4 empirical potentials and with by applying pressure to accelerate the transport, but some properties have also involved calculations using electronic structure calculations (VASP). Many new phenomena have been revealed in studies of ion transport, including volcano shaped profiles of lanthanide mixtures for transport in MoS₂ that reflect the competing effects of ion dehydration/rehydration as the ions enter/exit the channel and binding of the ions to acetate or to the channel walls during transport. We also find membrane pinning effects that enable improved separation in some cases.