(582i) Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures
AIChE Annual Meeting
2021
2021 Annual Meeting
Separations Division
Molecular and Data Science Modeling of Adsorption I
Monday, November 8, 2021 - 4:45pm to 5:00pm
For this MLP+IAST framework to work with sufficient accuracy we found it critical for the MLP to make accurate predictions at low pressures (0.01-0.1 bar). After training a model with this capability, we found that MOFs in the 95th and 90th percentiles of separation performance determined from MLP+IAST calculations were 65% and 87%, respectively, the same as MOFs in the simulation-predicted 95th percentile across several mixtures at diverse conditions (on average). After validating our MLP+IAST framework, we used a clustering algorithm to identify âprivilegedâ MOFs that are high performing for multiple separations at multiple conditions. As an example, we focused on MOFs that were high performing for the industrially relevant separations Xe/Kr at 1 bar and N2/CH4 at 5 bar. Finally, we used the MOF free energies (calculated on our entire database) to identify privileged MOFs that were also likely synthetically accessible, at least from a thermodynamically perspective.
References:
1. Anderson, Ryther; Gómez-Gualdrón, Diego (2021): Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.14122901.v1