New Methods for High Throughput Screening of Porous Materials

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.