Guest–Host Hydrogen Bonding in Structure H Clathrate Hydrates
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Bibliographic record
Abstract
Abstract Molecular dynamics simulations of the structure H (sH) clathrate of tert ‐butylmethylether show the prevalence of ether–water hydrogen bonding (see picture), absent in the neo‐hexane sH clathrate. This affects guest–cage dynamics and host–water dielectric relaxation dynamics. The 13 C and 1 H NMR relaxation times for both guests are measured, and the differences are explained in terms of guest–host interactions in the two clathrates. magnified image The formation of guest–host hydrogen bonds in structure H (sH) clathrate hydrates is studied herein. We contrast the structure and guest dynamics of the tert‐ butylmethylether (TBME) and neohexane (NH) sH clathrates by performing molecular dynamics simulations on these two clathrates and measuring 1 H and 13 C NMR relaxation times of the guests. These two guests are isoelectronic and differ with respect to the presence of the ether oxygen atom in TBME and a CH 2 group in NH. The TBME guest forms long‐lived hydrogen bonds with water molecules in the equatorial region of the large sH clathrate cage. These hydrogen bonds effectively tether the TBME guest to the side of the cage and restrict its rattling and rotational motions in the cage compared to NH, which does not become hydrogen bonded to the cage’s water molecules.
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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 | 0.001 |
| 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