Abstract
Sorbent-assisted atmospheric water harvesting (AWH) hasgreat potential for decentralised sourcing of drinking water inmany arid regions of the world. Metal–organic frameworks(MOFs) offer great potential for this application because of theirstructural diversity and the possibility of their design andfunctionalisation. The total number of synthesised MOFstructures is difficult to estimate – the CoRE MOF 2019 databasecontains ~14,000 MOF structures, while the CSD MOF subsetcontains a striking number of ~100,000 structures. Consideringthe number of existing and theoretically possible structures, tosignificantly reduce the cost in time and resources for the bestmaterials selection the use of computational techniquesvalidated by experiment is crucial.Despite being the current state-of-the-art method, grandcanonical Monte Carlo (GCMC) simulations for water adsorption1 1,2 1,3Submission Completed 28/03/2024, 1:59 PMhttps://aiche.confex.com/aiche/fomms24/poster/papers/confirmati…yTable=Paper&step=6&StepEntry=3721-Paper684568&password=*cookie Page 2 of 4have been reported as inefficient and prone to errors. The sourceof these problems lies in the mechanism of water adsorption inMOFs, which is overwhelmingly dominated by adsorptionthrough the formation of water clusters that fill entire pores. Inthe course of the classical GCMC simulation, water clusters aredifficult to form and break because of the large energy barriersbetween states. For this reason, we advocate the use of thegrand canonical transition matrix Monte Carlo (GC-TMMC)