(406c) A Database of Porous Rigid Amorphous Materials | AIChE

(406c) A Database of Porous Rigid Amorphous Materials


Thyagarajan, R. - Presenter, Department of Chemistry and Chemical Theory Center, University of Minnesota
Sholl, D., Georgia Tech
The development of publicly available materials databases for materials including zeolites (IZA-SC), metal organic frameworks (CoRE-MOF), and inorganic materials (The Materials Project) has been a key enabler of high-throughput computational screening and data-driven discovery of materials for potential use in new technologies. This work aims to develop a similar database for structures of porous rigid amorphous materials, an important class of materials for which no such resource is currently available. The database includes atomically detailed structures of disordered materials like amorphous carbons, kerogens, hyper-cross-linked polymers etc. generated using a wide range of simulation techniques by multiple research groups. We present extensive computational analyses for material characterization by calculating a series of scalar (e.g. accessible surface area) and vector (e.g. pore size distribution) descriptors. In addition to structural descriptors, a variety of gas adsorption isotherms for both single component and binary mixtures are predicted for each structure. We also discuss the agreement between binary adsorption data and predictions from the Ideal Adsorbed Solution Theory.