(449d) Inverse Design of Nanoporous Adsorbents for Gas Separation Applications
In this work, the optimal adsorbent properties (e.g. adsorption isotherms, heat of adsorption etc.) are determined by optimizing a completely discretized non-linear programming modelof a pressure swing adsorption process for a desired objective such as cost or productivity subject to process constraints such as purity and recovery. The bounds on the material properties are set based on the isotherm data obtained from Grand Canonical Monte Carlo (GCMC) simulations of structures in the IZA-SC database. This approach is advantageous as all the material alternatives do not have to be individually considered. Moreover, the optimal material properties can be recalculated for changes in process and feed conditions with relative ease. For the reverse estimation of structural properties, a surrogate model based approach8 is employed. It relates the differences in structural properties such as channel diameter, pore size, accessible surface area and volume between pairs of pure silica zeolites to the difference in their adsorption properties. Based on this, the appropriate structural features corresponding to the target material properties are then obtained. The salient feature of this approach is to design materials for optimal operation of processes such as CO2 capture, methane storage.
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