Hydrothermal and Mechanical Stability of Metal-Organic Frameworks

摘要: Metal-organic frameworks are a new class of microporous materials that garner lot attention for their potential applications in the fields separation, strategic gas capture and storage, catalysis. However, there is still little microscopic information available on hydrothermal mechanical stability, even though these properties crucial practical applications. In this paper, we detail our recent efforts to address issues using large gamut molecular simulation methods: quantum chemistry calculations, first principles dynamics force field-based dynamics.