Dynamics of Water in ZIF8 and gate opening
Water transport and dynamics in hydrophobic nanopores is of general interest for industrial applications and microscopic systems such as proteins. Among the Metal Organic Frameworks, the ZIF-8 material is a promising candidate because of its large porosity, strong hydrophobicity and water stability. However, water dynamics inside ZIF8 has not been studied yet essentially because of the high pressure required for water intrusion inside pores. In addition, ZIF-8 presents specific selectivity mechanism due to the flexibility of 3Å gates separating the 12Å cavities. The goal of this proposal is to model the dynamics of water inside cavities, to understand the transport through ZIF-8 gates and measure diffusion coefficient. The goal of this proposal is also to study the flexibility of the gates, that are considered critical to transport and ZIF-8 hydrophobicity.
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PICARD Cyril; MICHEL Loic and PETERS Judith. (2016). Dynamics of Water in ZIF8 and gate opening. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.9-12-444
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