(4ay) Accurate and Efficient Thermodynamic Approach to Evaluate Molecular Adsorption and Diffusion in Nanoporous Materials

The recent advance of data-driven approaches has again emphasized the importance of accurate and efficient evaluation of materials’ properties. In this poster, we demonstrate the capability of thermodynamic approach in generating large-scale high-fidelity data for molecular adsorption and diffusion in nanoporous materials, which is an important cornerstone and empowers data-driven approaches for the inverse design of nanoporous materials as adsorbent and membrane.