What are the best materials to separate a xenon/krypton mixture?
C. Simon, R. Mercado, S. Schnell, B. Smit, M. Haranczyk
Displayed below is a performance plot for materials in the Nanoporous Materials Genome for Xe/Kr separations. This plot includes the training data as well as simulations of the promising set identified by the random forest.
The simulated data is from dual component xenon-krypton grand canonical Monte Carlo simulations. The bulk gas in equilibrium with the material is at conditions: 298 K, 1 atm, 20 mol % Xe, 80 mol % Kr.
Geometric structural descriptors for all materials can be downloaded here in a .csv format.
All simulated data can be downloaded here.
Reference: C. Simon, R. Mercado, S. Schnell, B. Smit, M. Haranczyk. What are the best materials to separate a xenon/krypton mixture? Chemistry of Materials (2015). Link: http://dx.doi.org/10.1021/acs.chemmater.5b01475.