New Methods for Characterizing Porous Materials

Key Challenges: This project focuses on development of comprehensive chemical information (cheminformatics) tools for advanced molecular and material design; specifically in this case, an automated approach to the analysis of the structure and void space of porous materials.  Zeolites, large aluminosilicate minerals commonly used as commercial adsorbents, catalysts, and separation membranes, are a key target.  An important aspect of analysis of porous materials and
their void space is the detection of inaccessible pockets,
which can be occupied by guest molecules in computer
calculations, even though such pockets are inaccessible in
adsorption experiments.

Why it matters: Zeolites are ubiquitous porous materials, having found wide use in industry since the late 1950s.  But now there is increasing interest in using them for CO2 capture to reduce greenhouse gases. 

Accomplishments: