Simulations of hydrogen gas in clathrate hydrates
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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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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) | 0.001 | 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 it