The past few decades have witnessed tremendous developments in nanoporous materials including metal organic frameworks (MOFs), zeolitic imidazolate framework (ZIFs), and covalent organic frameworks (COFs). Unlike conventional porous materials such as activated carbons, such materials typically have a well-defined crystalline structure that allows a precise control of both the pore size and surface chemistry. The transferability of the building blocks and ease synthesis of these materials render exciting opportunities for a wide variety of applications including catalysis, electrochemistry, drug delivery, gas storage, and sensor technologies. Because of the diversity of the building blocks and broad parameter space, computational tools are useful for materials design and optimization by providing a comprehensive assessment of the physiochemical properties related to specific applications. In this work, we report an efficient computational procedure that allows rapid predictions of not only equilibrium properties but also transport coefficients. The new theoretical method will help to realize the wide application of computational tools for the discovery of novel porous materials with exceptional properties.

Towardrapid predictions of gas adsorption and diffusivity in nanoporous materials

248th National Meeting (2014)

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