Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

03 June 2021, Version 3


In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90 \% target purity level of SF$_6$, but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF$_6$. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10 \%, the VSA and cascade PSA cases were compared. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90\% purity SF$_6$ with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF$_6$ for VSA and PSA, respectively. We used experimental isotherm data available in the literature to evaluate the process-level performance of top-performing materials (HKUST-1, UiO-67) along with other materials (MIL-100(Fe), UiO-66, and zeolite-13X) with experimental isotherm data. We found that there is a reasonable agreement between using simulated and experimental isotherm data.


Supplementary materials



Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.