Effects of Carboxylate Anions on the Molecular Organization of H<sub>2</sub>O as Probed by 1-Propanol
Bibliographic record
Abstract
We characterized the effects of carboxylate anions, formate (OFm(-)), acetate (OAc(-)), and propionate (OPr(-)), on the molecular organization of liquid H(2)O by the 1-propanol (1P) probing methodology. The latter thermodynamic methodology provides two indices: one pertaining to the hydration number, n(H), and the other being related to the net increase/decrease of the entropy-volume cross fluctuation of the system. The results indicated that OFm(-) is a hydration center with n(H) = 1.2 ± 0.5 and leaves the bulk H(2)O away from the hydration shell unperturbed. We suggest that this single H(2)O hydrates preferentially one of the O's in the COO(-) group, showing the hydration center character. The values of n(H) for OAc(-) and OPr(-) were found to be 3.7 ± 0.8 and 9 ± 2, respectively, out of which one H(2)O molecule is used for hydrating the COO(-) side and the remaining 2.7 and 8 H(2)O molecules hydrate the respective alkyl group. Hence, OPr(-) is more hydrophobic than OAc(-) in terms of the hydration number. However, both alkyl moieties seem to equally retard the hydrogen bond probability of bulk H(2)O away from hydration shells around nonpolar sites, as much as the probing 1P does.
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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".