Abstract
Investigation of adsorbents maximum theoretical performance, computational efficiency of multiscale screening workflows, and consistency of materials rankings for CO2capture.
Highlights
Over the course of the last decade, application of computational materials screening has gained momentum among material scientists, chemists and chemical engineers as a strategy to search for the best performing materials for a variety1018 | Energy Environ
Our new study suggests that there are some characteristics of the vacuum swing adsorption (VSA) process including correlations of pellet size and pellet porosity that are common for all materials at the optimal performance; this has led us to develop a new metric associated with these conditions which is discussed in the current paper
The dual-site Langmuir (DSL) adsorption model is used to fit the adsorption data obtained from grand canonical Monte Carlo (GCMC) simulations
Summary
Over the course of the last decade, application of computational materials screening has gained momentum among material scientists, chemists and chemical engineers as a strategy to search for the best performing materials for a variety. Our new study suggests that there are some characteristics of the VSA process including correlations of pellet size and pellet porosity that are common for all materials at the optimal performance; this has led us to develop a new metric associated with these conditions which is discussed in the current paper Existence of such metrics is extremely important for improving computational efficiency of materials screening approaches, as they would make it possible to expedite process optimization by limiting the search space to the most relevant process conditions. The implications of the existence of these metrics are reviewed in the final section, discussed along with some concluding remarks
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
