Molecular Modeling of Membrane Based Separations Processes

Molecular simulations using a method based on molecular dynamics have been used to study a wide variety of separation processes. These include reverse osmosis separation of brine, separation of air and N₂-CO₂ mixtures using zeolite membranes, pervaporation separation of alcohols, and selective permeation of heavy ions and protons in ion exchange membranes used in the new generation of redox batteries. 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.

The effect of external fields such as electric and magnetic on membrane based separation processes will also been explored. This talk will describe the results of our simulations and how molecular simulations can be used to improve the efficiency of many of these processes. Other related applications such as solubility of gases in a variety of solvents will also be briefly discussed.