Impacts of Quantization on the Properties of Liquid Water
Bibliographic record
Abstract
The results of classical and quantum simulations of liquid water over a wide range of temperatures are compared to probe the impact of quantization on the properties of liquid water. We show that, when treated quantum mechanically, water molecules have an enhanced probability of accessing nontetrahedral coordination in the local three-dimensional structure. We discuss how this enhanced probability, also called "effective tunneling", is related to the dynamics of the hydrogen-bond breaking and molecular diffusion in the liquid. We explore in detail how local molecular environments affect the manifestation of quantum effects and identify a previously unreported and apparently unique behavior of the quantum mechanical uncertainty of the water molecule as a function of temperature. The nonmonotonic behavior of the quantum mechanical uncertainty with temperature is shown to be due to the notable strength of the water-water interaction in the condensed phase and becomes further evidence of the importance of the water structure in the properties of this ubiquitous liquid.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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) | 0.000 | 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 teacher head, 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".