Screening CO<sub>2</sub>/N<sub>2</sub> selectivity in metal‐organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory
Bibliographic record
Abstract
Abstract Selective adsorption of CO 2 over N 2 is important in the design and selection of adsorbents such as metal‐organic frameworks (MOFs) for CO 2 capture and sequestration. In this work, single‐component and mixture adsorption isotherms were calculated in MOFs using grand canonical Monte Carlo (GCMC) simulations at conditions relevant for CO 2 capture from flue gas. Mixture results predicted from single‐component isotherms plus ideal adsorbed solution theory (IAST) agree well with those calculated from full GCMC mixture simulations. This suggests that IAST can be used for preliminary screening of MOFs for CO 2 capture as an alternative to more time‐consuming mixture simulations or experiments. © 2011 Canadian Society for Chemical Engineering
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.002 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".