Molecular Modeling of Transport Processes in Membranes

Molecular simulations using a method based on molecular dynamics have been used to study a wide variety of separation processes involving ions. These include reverse osmosis separation of brine, and selective permeation of ions in ion exchange membranes. These separations are fundamentally different. The first is driven primarily by the solution chemistry, while the latter by the morphology of the membrane. These simulations can serve as screening studies to help experimentalists choose the most promising experimental studies, and also address the important question of cause and effect in interpreting experimental results. Finally, these simulations can be used to extrapolate experimental data to state conditions not easily accessible experimentally.

Event Topic

Stochastic & Multiscale Modeling and Computation