Relation between the Widom line and the breakdown of the Stokes–Einstein relation in supercooled water
Bibliographic record
Abstract
Supercooled water exhibits a breakdown of the Stokes–Einstein relation between the diffusion constant D and the alpha relaxation time τ α . For water simulated with two different potentials, TIP5P and ST2, we find that the temperature of the decoupling of diffusion and alpha relaxation correlates with the temperature of the maximum in specific heat that corresponds to crossing the Widom line T W ( P ). Specifically, we find that our results for D τ α / T collapse onto a single “master curve” if temperature is replaced by T − T W ( P ). We further find that the size of the mobile molecule clusters (dynamical heterogeneities) increases sharply near T W ( P ). Moreover, our calculations of mobile particle cluster size < n ( t *)> w for different pressures, where t * is the time for which the mobile particle cluster size is largest, also collapse onto a single master curve if T is replaced by T − T W ( P ). The crossover to a more locally structured low density liquid (LDL) as T → T W ( P ) appears to be well correlated both with the breakdown of the Stokes–Einstein relation and with the growth of dynamic heterogeneities. Our results are consistent with the possibility that the breakdown of the SE relation in supercooled water at low pressures is associated with the hypothesized liquid–liquid phase transition.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| 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".