463395 Molecular Insight into Water Effects in a Stable Metal-Organic Framework: An in-situ Experimental and Molecular Modeling Analysis
To explore this question, a combination of in situ synchrotron powder diffraction analysis and molecular simulation techniques are applied to provide insight into the important role of loading-dependent water effects in the stable Zn-DMOF-TM structure. Through this analysis, insight into changes to crystallographic lattice parameters, water siting information, and water-induced defect incorporation are obtained. Overall, this work shows that even for stable MOFs that maintain their porosity and crystallinity characteristics after water exposure, important molecular-level structural changes can still occur during water adsorption.
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