Hydrogen-bonding alcohol-water interactions in binary ethanol, 1-propanol, and 2-propanol+methane structure II clathrate hydrates
Bibliographic record
Abstract
The small alcohols ethanol, 1-propanol, and 2-propanol are miscible in water, form strong hydrogen bonds with water molecules, and are usually known as inhibitors for clathrate hydrate formation. However, in the presence of methane or other help gases, clathrate hydrates of these substances have been synthesized. In this work, molecular dynamics simulations are used to characterize guest-host hydrogen bonding, microscopic structures, and guest dynamics of binary structure II clathrate hydrates of methane (small cages) with ethanol, 1-propanol, and 2-propanol in the temperature range of 100-250 K to gain insight into the stability of these materials. We observe that these alcohols form structures with dynamic long-lived ( approximately 10 ps) guest-host hydrogen bonds in the hydrate phases while maintaining the general cage structure of the sII clathrate hydrate form. The hydroxyl groups of ethanol, 1-propanol, and 2-propanol act as both proton acceptors and proton donors and there is a considerable probability of simultaneous hydrogen bonding between O and H hydroxyl atoms with different cage water molecules. The presence of the nonpolar methane molecule and the hydrophobic moieties of the alcohols stabilize the hydrate phase, despite the strong and prevalent alcohol-water hydrogen bonding. The effect of the alcohol molecules on the structural properties of the hydrate and the effect of guest-host hydrogen bonding on the guest dynamics are studied.
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How this classification was reachedexpand
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 | 0.002 |
| 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 teacher head, 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".