What are the best materials to separate a xenon/krypton mixture?
Recommended citation: Simon, Cory M. et al. (2015). "What are the best materials to separate a xenon/krypton mixture?" Chem. Mater. 27(12). 4459-4475. link
In this work, we screened the Nanoporous Materials Genome, a database of about 670 000 porous material structures, for candidate adsorbents for Xe/Kr separations using a hybrid computational approach combining random forests with molecular simulations. Our study predicts that the two most selective materials in the database are an aluminophosphate zeolite analogue and a calcium-based coordination network, both of which had already been synthesized but (at the time) not yet tested for Xe/Kr separations.
Recommended citation: Simon, Cory M. et al. (2015). “What are the best materials to separate a xenon/krypton mixture?” Chem. Mater. 27(12). 4459-4475.