Metal-organic frameworks have recently emerged as a new class of porous materials with great potential for a wide range of applications, including catalysis, separation, and gas storage. Here, we describe our current efforts aimed at providing a comprehensive molecular-level description of water behavior within the nanopores as a function of the amount of water adsorbedl. Particular emphasis is placed on the critical role played by polarization and nuclear quantum effects for an accurate description of the structural, dynamical and spectroscopic properties of the water molecules. Direct comparison with the results obtained for bulk water are also made and both similarities and differences are discussed.

Water structure, dynamics and spectroscopy in metal-organic frameworks

243rd National Meeting (2012)

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