Evolution of Hydrogen-Bonding Networks in Glycerol Dimer and Trimer: How Close Are They to Water Clusters?
Bibliographic record
Abstract
Glycerol, a flexible triol, has found widespread use in biological and industrial applications due to its intricate intra- and intermolecular hydrogen (H)-bonding capability. Using a combination of experimental broadband rotational spectroscopy and high-level quantum chemistry calculations, we probed low-energy isomers of binary and ternary glycerol aggregates. Seven binary isomers and one ternary isomer were identified experimentally, with the aid of theoretical modeling. The experimental results offer critical benchmarks for theoretical geometry and relative energy ordering predictions across various levels of theory, especially for systems unusually rich in OH groups. Importantly, by detecting these isomers experimentally, we can trace the evolution of the 3D H-bonding networks up to the trimer, thereby gaining molecular-level insights into the initial stages of glycerol self-aggregation. The observed binary and ternary isomers reveal a delicate interplay of intra- and intermolecular H-bonds. The H-bonding networks of their respective most stable isomers show remarkable similarities to those of the observed isomers of (H 2 O) 6 and (H 2 O) 9 clusters. These findings shed new light on the origin of glycerol’s miscibility with water and its related biological functions.
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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 | 0.001 |
| 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".