Simulations of structure II H2 and D2 clathrates: Potentials incorporating quantum corrections
Bibliographic record
Abstract
Molecular dynamics simulations are used to study the stability of structure II H(2) and D(2) clathrates with different large and small guest occupancies at 160 and 250 K and 2.0 kbars. Simulations are performed with the recently proposed anisotropic site-site potentials of Wang for H2 and D2 [J. Quant. Spectrosc. Radiat. Transf. 76, 23 (2003)] which are parameterized to account for quantum corrections of order variant Planck's over 2pi(2) in the second virial coefficient. Occupancies of 0-2 in the small cages and 2-5 in the large cages are considered. Thermodynamic integration is used to determine the most stable guest occupancy at each temperature. Since lattice free energy and configurational energy differences are small for a number of different combinations of cage occupancies, one must expect that in bulk samples various combinations will indeed be observed. Special attention is given to the differences between H(2) and D(2) guests and implications on the hydrogen storage capacity of the clathrates are discussed.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".