Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000265056473); Siepmann, J. Ilja [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000325344507)

doi:10.1021/acs.jctc.4c00149

DOE OSTI · 2860380

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000265056473)·Siepmann, J. Ilja [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000325344507)

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Abstract

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a broad range of temperatures and pressures. SorbIIT consists of a closed-form differential model for loading-surface prediction and a U-Net to generate spatial differential distributions from the energy grids. SorbIIT is trained using the energy grids and adsorbate distributions (obtained from high-throughput simulations) of 50 synthesized and 70 hypothetical zeolites and applied for predicting the adsorption of carbon dioxide, hydrogen sulfide, n-butane, 2-methylpropane, krypton, and xenon in other zeolites from 256 to 400 K. In conclusion, employing a quadratic isotherm model for the local differentiation, SorbIIT yields mean R 2 values of 0.998 for total adsorption and 0.6904 for local adsorption with a resolution of 0.2 Å, and a value of 0.721 for the structural similarity of the local loading distribution.

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Sun, Yangzesheng [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000265056473), Siepmann, J. Ilja [Univ. of Minnesota, Minneapolis, MN (United States)] (ORCID:0000000325344507). 2024-04-19. Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials. https://doi.org/10.1021/acs.jctc.4c00149

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