Water capture mechanisms of zeolitic imidazolate framework ZIF-90 are revealed by differentiating the water clustering {and the|and also the|as well as the|along with the|plus the} center pore filling step, {using|utilizing|making use of|employing|working with|applying} vibrational sum-frequency generation spectroscopy (VSFG) at a one-micron spatial resolution and state-of-the-art molecular dynamics (MD) simulations. {Through|Via|By means of|By way of} spectral lineshape comparison {between|in between|among|amongst|involving} VSFG and IR spectra, the relative humidity dependence of VSFG intensity, and MD simulations, {based|primarily based} on MB-pol, we {found|discovered|identified|located} water clustering and center pore filling {happen|occur|take place|come about} {nearly|almost|practically} simultaneously {within|inside} {each|every|each and every|every single} pore, with water filling the other pores sequentially. The integration of nonlinear optics with MD simulations {provides|offers|gives|supplies|delivers} {critical|crucial|vital|essential|important} mechanistic insights {into the|in to the} pore filling mechanism and suggests that the relative strength {of the|from the|in the|on the|with the|of your} hydrogen bonds governs the water uptake mechanisms. This molecular-level detailed mechanism can inform the rational optimization of metal-organic frameworks for water harvesting. 3-Chloro-1-methyl-1H-pyrazol-4-amine Chemscene DSG Crosslinker Purity PMID:23805407
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