Towards estimation of CO2 adsorption on highly porous MOF-based adsorbents using gaussian process regression approach
Bibliographic record
Abstract
Abstract In recent years, new developments in controlling greenhouse gas emissions have been implemented to address the global climate conservation concern. Indeed, the earth's average temperature is being increased mainly due to burning fossil fuels, explicitly releasing high amounts of CO 2 into the atmosphere. Therefore, effective capture techniques are needed to reduce the concentration of CO 2 . In this regard, metal organic frameworks (MOFs) have been known as the promising materials for CO 2 adsorption. Hence, study on the impact of the adsorption conditions along with the MOFs structural properties on their ability in the CO 2 adsorption will open new doors for their further application in CO 2 separation technologies as well. However, the high cost of the corresponding experimental study together with the instrument's error, render the use of computational methods quite beneficial. Therefore, the present study proposes a Gaussian process regression model with four kernel functions to estimate the CO 2 adsorption in terms of pressure, temperature, pore volume, and surface area of MOFs. In doing so, 506 CO 2 uptake values in the literature have been collected and assessed. The proposed GPR models performed very well in which the exponential kernel function, was shown as the best predictive tool with R 2 value of 1. Also, the sensitivity analysis was employed to investigate the effectiveness of input variables on the CO 2 adsorption, through which it was determined that pressure is the most determining parameter. As the main result, the accurate estimate of CO 2 adsorption by different MOFs is obtained by briefly employing the artificial intelligence concept tools.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".