(178x) New Methods for High Throughput Screening of Porous Materials

Wilmer, C. E., Northwestern University
Sikora, B. J., Northwestern University
Kim, K. C., Georgia Institute of Technology
Snurr, R., Northwestern University

There has been tremendous interest recently in the use of porous materials to improve gas storage and separations technologies. Zeolites, metal-organic frameworks (MOFs), porous-aromatic frameworks (PAFs), porous-organic polymers (POPs) and other material classes each contain hundreds to millions of candidate materials. This poster describes a suite of new methods, developed in the past year, for the purpose of high throughput computational screening of porous materials: a novel hypothetical porous crystal generator, a pore-geometry analysis tool based on Delaunay tessellation, a non-iterative scheme for estimating partial charges in periodic structures, and a scalable software platform that integrates these tools for high performance computing. For this suite, I have contributed primarily to the development of the enumerative crystal generating tool and the non-iterative charge equilibration scheme, which I have demonstrated in prior work to accelerate the identification of promising adsorbents for carbon capture technologies. Collectively these tools enable a step-change in the pace of materials discovery, and we have already released select software codes into the public domain.