Stability of doubly occupied N2 clathrate hydrates investigated by molecular dynamics simulations
Bibliographic record
Abstract
Classical molecular dynamics calculations were performed for a structure II clathrate hydrate with N2 guest molecules in order to investigate the possibility of double occupancy, i.e., two N2 molecules inside one large cage. For all of the pressures, temperatures, and compositions at which the simulations have been performed, the doubly occupied clathrate remained stable. The structure of the host lattice is indistinguishable from that of a singly occupied clathrate hydrate. The volumes and energies are linearly dependent on the filling fraction. The range of values are the same for both the singly as well as doubly occupied clathrates. In the doubly occupied cages, the O–N2 radial distribution function, and therefore the structure in the vicinity of the N2 molecule, is similar to that of the mixed fluid. An extensive investigation of the distances in the cages shows a large similarity between singly and doubly occupied clathrates. All these results indicate that, upon filling the large cages with pairs of molecules, the stresses on the host lattice are comparable to those in single occupation. Small changes in the intermolecular interactions do not affect the results. The clathrate hydrate destabilizes upon increasing the size of the guest molecules by more than about 10%. We also find that the clathrate hydrate remains stable when experimental conditions are closely followed, i.e., for partially doubly occupied clathrates with a pressure dependent filling fraction. The calculated compressibility is the same as in experiments.
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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 | 0.000 | 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 | 0.000 | 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) | 0.000 | 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".