Porous materials such as zeolites and metal organic frameworks (MOFs) have been of growing importance as materials for energy-related applications such as CO2 capture, hydrogen and methane storage, and as catalysts. The current state-of-the-art molecular simulations allow for accurate in silico prediction of materials properties but the computational cost of such calculations prohibits their application in the characterization of very large sets of structures, which would be required to perform brute-force screening.Our work focuses on the development of efficient screening approaches. They include similarity-based, optimization-based approaches as well as application of structure-property relationships. The resulting screening approaches require expensive characterization only for carefully selected and statistically relevant subset of a database, therefore enabling discoveries at a minimal computational cost. We do also work on development of databases of predicted material structures. We have recently completed a database of ca. 20000 porous polymer networks but on-going work includes databases of MOFs and covalent organic frameworks.Our talk will give an overview of recent developments as well as highlight few interesting energy-related applications.

Discovery of nanoporous materials for energy applications

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.