Clathrate hydrate equilibrium modeling: Do self-consistent cell models provide unique equilibrium solutions?
Bibliographic record
Abstract
When clathrate hydrates of xenon gas are formed deep within the stability field, anomalous melting behavior is readily observed in differential scanning calorimetry (DSC). In the DSC thermograms, multiple dissociation events may be observed, suggesting the presence of more than one solid phase. Following a suite of diffraction and NMR measurements, we are only able to detect the presence of simple structure I hydrate. Recognizing that hydrates are nonstoichiometric compounds, we look back to how the molar composition of a hydrate phase is determined. Making a mean-field improvement to current equilibrium models, we find that some conditions yield multiple solutions to the cage filling of the hydrate phase. Though the solutions are not truly stable, they would result in a kinetically trapped system. If such a case existed experimentally, this could explain the dissociation behavior observed for xenon hydrates. More importantly, this raises the question of how well defined the equilibrium condition is for a cell potential model, and whether or not multiple equilibrium solutions could exist.
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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 | 0.001 | 0.003 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".