Bibliographic record
Abstract
In this article, computational studies of hydrogen storage in clathrate hydrate phases are reviewed. A summary of experimental studies of pure hydrogen and binary large guest + hydrogen clathrate hydrate formation are presented in the Introduction. The experimental results include studies of the synthesis conditions, X-ray and neutron diffraction structural characterisations, cage occupancies and guest spectroscopy in these phases. Computational studies of hydrogen clathrate hydrates are categorised in three sections and compared to experiments. In the first section, statistical mechanical, classical molecular dynamics (MD) and Monte Carlo simulations of the hydrogen clathrate hydrate phases are discussed. Many of these studies focus on determining the occupancy of hydrogen in the small- and large-structure II clathrate hydrate phases. In the second section, quantum mechanical studies of the eigenstates of H2 encapsulated in the clathrate hydrate cages are presented. Ab initio MDs simulations of hydrogen clathrate hydrate phases are also reviewed in this section. In the third section, computational studies of the diffusion of H2 molecules through the clathrate hydrate cages are reviewed. Diffusion of H2 guests is an important aspect for the practical use of clathrate hydrates as hydrogen storage materials. The conclusions summarise the insight that molecular simulations have given to the use of clathrate hydrates for hydrogen storage and future directions for hydrogen storage in water-based phases.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 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) | 0.003 | 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".