(305b) High-Throughput Computational Screening As a Tool for Understanding the Molecular Thermodynamics of Adsorption

High-throughput computational screening, in which molecular simulations are performed for large numbers of systems, could transform how research is performed in a variety of areas. In this talk, I will present examples of this paradigm emerging in the area of nanoporous materials, especially metal-organic frameworks (MOFs). MOFs are well suited to computational screening because they are synthesized in a “building-block” approach from inorganic nodes and organic linkers and there exist a large number of known and potential materials. By selecting appropriate building blocks, the structural and chemical properties of the resulting materials can be finely tuned, and this makes MOFs promising materials for applications such as gas storage, chemical separations, sensing, drug delivery, and catalysis. This talk will focus on efforts to design or screen MOFs for gas storage and separations to 1) find top candidates for a given application and 2) to develop insights and structure/property relationships. The latter can, in turn, help improve our understanding of the molecular thermodynamics of these systems.