Interfacial Free Energy: An Entropy Portent to Energy Changes
Why this work is in the frame
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Bibliographic record
Abstract
Interfacial free energy is a critical quantity governing the behavior in processes such as crystal nucleation and growth, and there have been extensive efforts to measure or calculate this quantity for a variety of systems. Here, we show that profiles for the changes in energy and entropy across a solid/liquid interface can be extracted from molecular simulations. These smooth molecular level profiles can then be employed to estimate the free energy profile across a two-phase system. A distinctive feature of this profile is the presence of a peak in the free energy at the interface arising from the displacement of the change in entropy in advance of that of the energy. This concept is explicitly examined for the basal and prism interfaces of ice/water systems at the melting point and at undercooled conditions. The values obtained from this analysis for the interfacial free energy and thickness are in accord with previous estimates. The success of this approach demonstrates that microscopic details, captured in molecular level profiles, can be effectively linked to key thermodynamic quantities such as the interfacial free energy.
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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) | 0.007 | 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