Correlation of Static and Dynamic Heterogeneities in Supercooled Water by Means of Molecular Dynamics Simulations
Bibliographic record
Abstract
Abstract The unusual increase of diffusivity of supercooled water upon compression seems to be related to the existence of at least two major distinct local structural forms: a "low-density" structure, exhibiting an almost perfect tetrahedral hydrogen bonding network, and a "high-density" structure, characterized by defects in this network. The structural changes can be measured by the "tetrahedricity parameter", describing the deviation from the ideal tetrahedron. In this paper we show that the anomalous diffusion behavior upon compression cannot only be related to the structural heterogeneities but also to dynamical heterogeneities occuring in supercooled liquid water. This is shown for translational heterogeneities which decrease with temperature and pressure. Both, static and dynamic heterogeneities can be correlated. They are substantial at low temperatures and moderate pressures and diminish with increasing temperature and pressure, respectively. Our results are based on molecular dynamics simulations of the TIP4P-Ew water model [1].
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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 | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| 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".