Using High-Throughput Computational Screening to Develop New Applications with Nanoporous Materials: Progress and Challenges

Recent years have seen a rapid increase in the number and chemical diversity of crystalline nanoporous materials that can be experimentally synthesized. Computational modeling of these materials will play a key role in selecting high performance materials from the large number of known materials for use in practical applications. I will discuss progress towards this goal and some of the challenges that lie ahead, including the generation of reliable databases of crystal structures that are well suited to computational modeling, the development of reliable force fields for adsorbate-adsorbent interactions using first-principles approaches, and the identification of descriptors that link computational predictions and real-world performance in a meaningful way.