Martin (2012)

R. L. Martin, T. F. Willems, L.-C. Lin, J. Kim, J. A. Swisher, B. Smit, and M. Haranczyk, Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations, ChemPhysChem 13 (16), 3595 (2012)

About the cover: A tool for identifying optimum zeolite frameworks for gas separations at a fraction of the cost of molecular simulation is presented on p. 3595 ff. by M. Haranczyk et al. The method is based on identifying property-determining substructure features and search- ing material databases for geometrically similar arrangements of framework atoms. The approach is deployed to screen a database an order of magnitude larger than has been examined in previous studies.

Abstract: Crystalline porous materials can be exploited in many applications. Discovery of materials with optimum adsorption properties typically involves expensive brute-force characterization of large sets of materials. An alternative approach based on similarity searching that enables discovery of materials with optimum adsorption for CO2 and other molecules at a fraction of the cost of brute-force characterization is demonstrated.

© Berend Smit 2013