(593g) Screening Of Nanoporous Membranes For CO2 Separations Using Atomically-Detailed Simulations

Although large numbers of nanoporous materials exist that are potentially suitable for use as gas separation membranes, the experimental challenge of fabricating defect-free thin films makes screening of these materials a laborious process. Atomically-detailed simulations can offer a useful means to accelerate this screening process by making predictions of membrane properties that can be used to decide whether extensive efforts to fabricate membranes from new materials are justified. We will discuss the use of molecular simulations to simulate the transport of gas mixtures involving carbon dioxide through several types of ordered nanoporous materials, including small pore zeolites such as DDR, single-walled carbon nanotubes, and metal-organic framework materials. By using a multi-scale approach in our modeling, we are able to link atomically-detailed descriptions of each material with predictions of membrane performance under practical operating conditions.