CDS&E: Transferable machine learning (ML) potentials to enable ML-based screening of adsorbents for separations involving chemisorption

Separating a mixture of many chemical species into its constituents is a common operation in the chemical industry. One separation method is to adsorb molecules of the desired species onto the surface of an adsorbent. Later, the same molecules can be desorbed and recovered. The efficiency of the separation could be improved by modifying the…