Molecular simulations of adsorption and separation of ethylene/ethane and propylene/propane mixtures on Ni<sub>2</sub>(dobdc) and Ni<sub>2</sub>(m-dobdc) metal-organic frameworks
Bibliographic record
Abstract
Porous solid adsorbents have received considerable attention as a promising alternative to the traditional cryogenic distillation for separating olefin/paraffin mixtures. In this work, we studied pure components as well as ethylene/ethane and propylene/propane binary mixtures uptakes and selectivities at 318 K and 1 bar into metal-organic frameworks Ni2(dobdc) and Ni2(m-dobdc) using GCMC simulations. We used DFT method to modify the potential model of carbon–carbon double bond in unsaturated hydrocarbons. GCMC results show that ethylene and ethane uptakes on Ni2(m-dobdc) are higher than that of Ni2(dobdc) but propylene and propane uptakes are equal in Ni2(m-dobdc) and Ni2(dobdc). Also, Ni2(m-dobdc) has higher selectivity than Ni2(dobdc) for separation of ethylene/ethane and propylene/propane mixtures.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".