The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Abstract

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

“…Their modular construction via the self-assembly of inorganic “nodes” (metal ions or small metal oxide clusters) and organic “linkers” in different framework topologies leads to a combinatorial design space. In principle, by judicious selection of nodes and linkers (including defects, such as missing nodes and/or linkers), one can design a MOF that is well-suited for an application of interest (e.g., catalysis, separation). − The challenge is identifying the ideal and viable combination of MOF building blocks and their configuration from this near-unlimited design space. Some of us have previously been involved in the development of databases for the MOF community to manage and utilize this complexity, such as the Computation-Ready, Experimental (CoRE) MOF databases. − Other efforts, such as the NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials, have also demonstrated the tremendous potential of reusing data to unlock new insights, such as running meta-analyses to examine the reproducibility of adsorption isotherms .…”