Modeling of the Thermodynamic Equilibrium Conditions for the Formation of TBAB and TBAC Semiclathrates Formed in the Presence of Xe, Ar, CH<sub>4</sub>, CO<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub>
Bibliographic record
Abstract
The solid phase model of Paricaud1 is used, in conjunction with the predictive Soave–Redlich–Kwong (PSRK) equation of state,2 to correlate the thermodynamic equilibrium conditions of TBAB and TBAC semiclathrates formed in the presence of pure gases. Unlike many previous modeling efforts, the current approach does not neglect the solubility of the gas in the aqueous phase or the presence of water in the vapor phase. Rather, the solubility of the gas and molar fraction of water in vapor phase are computed from a flash calculation. Furthermore, the new approach also computes the Langmuir constants from the Kihara potential rather than from the square well potential or from an empirical correlation. The new modeling approach is applied to TBAB and TBAC semiclathrates that are formed in the presence of Xe, Ar, CH 4, CO 2, N 2, and H 2 . For all of the gases, new Kihara potential parameters were regressed from the experimental data. It was found that the new approach was able to correlate the experimental data to a high degree of accuracy with fewer adjustable parameters than all but one of the existing modeling attempts.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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 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".