Computer simulations of liquid silica: Equation of state and liquid–liquid phase transition
Why this work is in the frame
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Bibliographic record
Abstract
We conduct extensive molecular dynamics computer simulations of two models for liquid silica [the model of Woodcock, Angell and Cheeseman, J. Phys. Chem. 65, 1565 (1976); and that of van Beest, Kramer, and van Santen, Phys. Rev. Lett. 64, 1955 (1990)] to determine their thermodynamic properties at low temperature T across a wide density range. We find for both models a wide range of states in which isochores of the potential energy U are a linear function of T(3/5), as recently proposed for simple liquids [Rosenfeld and P. Tarazona, Mol. Phys. 95, 141 (1998)]. We exploit this behavior to fit an accurate equation of state to our thermodynamic data. Extrapolation of this equation of state to low T predicts the occurrence of a liquid-liquid phase transition for both models. We conduct simulations in the region of the predicted phase transition, and confirm its existence by direct observation of phase separating droplets of atoms with distinct local density and coordination environments.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| 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