SESSION 2: ELECTRONIC PROPERTIES AND DERIVED FUNCTIONS OF MOFS
Computer Modeling of Water Adsorption and Water-Mediated Proton Conduction in Metal-Organic Frameworks
Department of Chemistry and Biochemistry, Materials Science and Engineering, San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA 92093, U.S.A.
Keywords: water adsorption, confined water, proton conduction, framework flexibility, infrared spectroscopy
Metal-organicf rameworks have recently attracted much interest as promising materials for water generation and purification, proton conduction, and molecular sensing. Contrary to other porous materials like zeolites, MOFs are highly tunable, which implies that it is possible to rationally design the framework properties, including both pore size and shape, for specific applications. In this talk, I will present our results from advanced molecular dynamics simulations that are used to develop a microscopic picture of the mechanisms associated with water adsorption and water-mediated proton conduction in different MOFs. Particular focus will be on the analysis of both guest and framework properties as a function of temperature, guest loading, and pore size/shape, which are characterized in terms of specific spectroscopic signatures.