Bibliographic record
Abstract
A simple two-state structural model of solute hydration has been developed. In this model, both water in the bulk state and water of solute hydration are assumed to consist of two structural species: a high density/high enthalpy species, structurally similar to ice III, and a low density/low enthalpy species, structurally similar to ice I. It is assumed that structural and thermodynamic distinctions between bulk and hydration water originate solely from the differential fractional composition, whereas the two structural species and thermodynamic parameters associated with each species are identical for bulk and hydration water. This model has been used in conjunction with volumetric data reported in the literature to analyze the hydration properties of charged, polar, and nonpolar groups at 25 °C. The equilibrium between the two structural species of water of hydration of charged and polar groups is shifted toward the high density/high enthalpy species. In contrast, the equilibrium between the two species of water solvating nonpolar groups is shifted toward the low density/low enthalpy species. Solvent reorganization was found to be thermodynamically unfavorable for any atomic group independent of its chemical nature. However, the enthalpy, entropy, and heat capacity of solvent reorganization are strongly dependent on the chemical nature of solvent exposed groups. In the aggregate, our results provide foundation for more reliable interpretations of thermodynamic data in terms of hydration. In addition, these results underscore the importance and potential usefulness of combining volumetric and calorimetric data for a more complete thermodynamic description of microscopic events, in particular, solute hydration.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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".