(33f) Can We Really Discover New Adsorbents On the Computer?

Molecular modeling has long played an important role in improving our understanding of adsorption.  In recent years, researchers have also started to discuss openly the possibility that we could discover new, useful adsorbents by computational screening of materials.  The large number of metal-organic frameworks (MOFs) and related materials reported in the past decade has accelerated this discussion in two ways.  First, MOFs are synthesized in a building-block approach, which suggests that targeted synthesis is possible.  Second, the number of possible MOFs is practically unlimited, so the need for computational screening has assumed greater importance.

In this talk, I will review efforts to use molecular-level modeling to screen and suggest new MOFs with desired properties.  Approaches include modeling single structures with grand canonical Monte Carlo simulations, quantum chemical modeling of sorbate interactions with particular surface functional groups, and high-throughput computational screening of hundreds of thousands of MOFs.  The talk will include work from the literature and new results for applications such as CO₂ capture and natural gas storage.