Molecular dynamics simulation study of the properties of doubly occupied N2 clathrate hydrates
Bibliographic record
Abstract
We have performed molecular dynamics calculations to obtain a number of properties of a doubly occupied structure II N2 clathrate hydrate, in particular to study its behavior under higher pressures. The calculated neutron diffraction pattern is in agreement with the experimental result. The effect of the presence of the filling of the small cages and of the large cages (in either single or double occupancy) on the calculated pattern is demonstrated and discussed. The calculated Raman spectra show that the average vibrational frequency of the N2 molecules decreases in going from the singly occupied small cages to the doubly occupied large cages and then to the singly occupied large cages, respectively. The frequency distributions are explained in terms of radial distribution functions. When applying large pressures at low temperatures, a clathrate-amorphous transition occurs for a partially doubly occupied clathrate. The transition occurs at about the same pressure as for single occupations, but the densification is larger for the latter. In both cases, the transition is reversible.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".