Structure and Guest Dynamics in Binary Clathrate Hydrates of Tetrahydropyran with Carbon Dioxide/Methane
Bibliographic record
Abstract
Binary structure II (sII) clathrate hydrates of tetrahydropyran (THP) with methane and carbon dioxide are synthesized and characterized with powder X-ray diffraction (PXRD) and molecular dynamics (MD) simulations. Analysis of PXRD results shows that 83% of the small 12-sided (dodecahedral, D) sII cages are occupied by CO 2 in CO 2 + THP hydrate, whereas 93% of the D cages are occupied by CH 4 in CH 4 + THP hydrate. The effects of the tighter fit of CO 2 molecules in the D cages of the binary hydrate were observed in longer lattice constants and lower cage occupancies compared to binary THP hydrates with CH 4 molecule in the D cage. MD simulations of 1,4-twist-boat and chair conformers of the THP in the sII clathrate hydrate phase with the CO 2 and CH 4 help gases are performed at temperatures between 153 to 250 K. Simulations suggest shape and size of D cage guest molecules does not affect the conformation of H cage guest molecule, but the steric repulsions between CO 2 molecule and cage’s water molecules limits its motion and promotes interaction between H cage guest molecule and the cage at higher extent compared to CH 4 molecule.
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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 | 0.000 |
| 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 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".