Metal-Organic Frameworks

A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
Uncertainty of experimental material property data for zeolite 13X is quantified. Impact of these uncertainties on PSA performance for CO2 capture is explored. Performance predictions are highly sensitive to uncertainty in adsorption data. Relative ranking of materials can change given the uncertainty at the process level.
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A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
Performance-based ranking of porous materials for PSA carbon capture under the uncertainty of experimental data
Uncertainty of experimental material property data for zeolite 13X is quantified. Impact of these uncertainties on PSA performance for CO2 capture is explored. Performance predictions are highly sensitive to uncertainty in adsorption data. Relative ranking of materials can change given the uncertainty at the process level.
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Performance-based ranking of porous materials for PSA carbon capture under the uncertainty of experimental data
Performance-Based Screening of Porous Materials for Carbon Capture
Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas …
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Performance-Based Screening of Porous Materials for Carbon Capture
Exploring new sources of efficiency in process-driven materials screening for post-combustion carbon capture
Performance-based screening of porous materials for CO2 capture and gas separation requires development of multiscale simulation …
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Exploring new sources of efficiency in process-driven materials screening for post-combustion carbon capture
From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes
Multiscale material screening strategies combine molecular simulations and process modeling to identify the best performing adsorbents …
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From Crystal to Adsorption Column: Challenges in Multiscale Computational Screening of Materials for Adsorption Separation Processes