We have carried out high-throughput atomistic simulations on real and hypothetical metal-organic framework structures in order to calculate their CO2 permeabilities and CO2/N2 selectivities. We compared fixed-atom and flexible force field descriptions of gas permeation in the metal organic frameworks. Using experimentally measured polymer properties and the Maxwell model, we predicted the properties of all of the possible mixed matrix membranes that could be made by combining the metal-organic frameworks with each of nine polymers. The predicted gas permeation of mixed matrix membranes is compared to published gas permeation data in order to validate the methodology. We carried out twelve individually optimized techno-economic evaluations of a three-stage membrane-based capture process. For each evaluation, capture process variables such as flow rate, capture fraction, pressure and temperature conditions were optimized and the resultant cost data were interpolated in order to assign cost based on membrane selectivity and permeability. This work makes a connection from atomistic simulation all the way to techno-economic evaluation for a membrane-based carbon capture process. We find that a large number of possible mixed matrix membranes are predicted to yield a cost of carbon capture less than $50 per tonne CO2 removed, and a significant number of MOFs so identified have favorable CO2/H2O sorption selectivity.

High-throughput calculations of metal organic frameworks: Mixed matrix membranes for carbon capture

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.