Relaxation of the structure of simple metal ion complexes in aqueous solutions at up to supercritical conditions
Bibliographic record
Abstract
Our previous x-ray absorption fine structure studies of aqueous solutions revealed relaxation of the structure of complexes of Zn2+, Fe2+, La3+, and Yb3+ ions with increasing temperature. These complexes in general exhibit reduction of cation–ligand bond lengths with increasing temperature due to hydrogen bond breaking and loss of water of solvation. Because this results in an overall lowering of the equilibrium state of the complex, we refer to the variation of the structure as relaxation. In the case of M(H2O)mn+ (m=6–9 at room temperature, n=2, 3) aquo ion complexes (M: Zn, Fe, La, Yb), there is a similar reduction in the number of coordinating water molecules with temperature. The relaxation of the structure is shown to result in a lowering of the binding energy per cation–ligand pair of a complex with increasing temperature. A comparison of the rate of structure relaxation with temperature, which is framed in the context of volume thermoelastic constriction, shows this quantity to have a gradual and direct dependence on the difference in Pauling’s electronegativity of the cation–ligand pairs making up the ion complex.
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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 | 0.001 |
| 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 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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".