Accelerating Development of Membrane Materials Using Computational Modeling

Membrane technologies have potential to play a critical role in the enormous chemical separation challenges that characterize current and future energy generation. The realm of materials that can be considered as membranes is vast. Development of new materials, however, is often hindered by the time and resources required to test even a small number of candidate materials. I will discuss examples where computational modeling is being used to accelerate this process by screening large numbers of candidate materials prior to experimental tests. Examples will include the use of crystalline nanoporous materials for carbon dioxide separations and amorphous metals for high temperature hydrogen purification. These examples illustrate the strengths and pitfalls associated with using computational models to screen new materials for large scale industrial applications.