Monitoring water harvesting in metal–organic frameworks, one water molecule at a time
Kelly M. Hunter, Francesco Paesani
Abstract
BTDD pores, which enable water molecules to initiate an extended hydrogen-bond network at lower RH. These findings not only underscore the prospect for precisely tuning structural and chemical modifications of the frameworks to optimize their interaction with water, but also highlight the predictive power of simulations with the MB-pol data-driven many-body potential. By providing a realistic description of water under different thermodynamic conditions and environments, these simulations yield unique, molecular-level insights that can guide the design and optimization of energy-efficient water harvesting materials.
Topics & Concepts
Organic moleculesMetal-organic frameworkWater bodyFunction (biology)Environmental scienceRelative humidityMoleculeEnvironmental engineeringChemistryPhysicsMeteorologyPhysical chemistryOrganic chemistryAdsorptionBiologyEvolutionary biologyMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceAdvanced NMR Techniques and Applications