Quantum effects in liquid water and ice: Model dependence
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Bibliographic record
Abstract
This paper explores the influence of choice of potential model on the quantum effects observed in liquid water and ice. This study utilizes standard rigid models and a more formal context for the rigid-body centroid molecular dynamics methodology used to perform the quantum simulations is provided. Quantum and classical molecular dynamics simulations are carried out for liquid water and ice Ih at 298 and 220 K, respectively, with the simple point charge/extended and TIP4P-Ew water models. The results obtained for equilibrium and dynamical properties are compared with those recently reported on TIP4P [L. Hernandez de la Pena and P. G. Kusalik, J. Chem. Phys. 121, 5992 (2004); L. Hernandez de la Pena et al., J. Chem. Phys 123, 144506 (2005)]. For the liquid, an energy shift of about 8% and an average molecular uncertainty of about 11 degrees were found independently of the water model. The self-diffusion coefficient consistently increases by more than 50% when going from the classical to the quantum system and quantum dynamics are found to reproduce the experimental isotopic shifts with the models examined. The ice results compare remarkably well with those previously reported for the TIP4P water model; they confirm that quantum effects are considerable and that the quantum mechanical uncertainty and the energy shifts due to quantization are smaller in ice than in liquid water. The relevance of these findings in the context of the construction of water models is briefly discussed.
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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 it