Molecular Simulations of Water in Metal–Organic Frameworks: Challenges for Computational Screening and the Value of Fundamental Insights

Adsorption of water in MOFs is central to several industrially and societally important applications. Accurate models of water adsorption are therefore essential to accelerate the computational discovery of new MOFs and to optimize existing applications. Yet, water adsorption in MOFs remains one of the most challenging problems for both experimentalists and theoreticians. In this Perspective, I discuss the origins of these challenges, highlight the fundamental insights that can be gained from molecular simulations, and argue for the need for a coherent and collaborative effort between the experimental and simulation communities to bring the computational design of MOFs for water applications closer to practical realization and impact.