Molecular dynamics methodology to investigate steady-state heterogeneous crystal growth
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Bibliographic record
Abstract
In this paper a new molecular dynamics simulation methodology to investigate steady-state heterogeneous crystal growth from a supercooled liquid is presented. The method is tested on pure component systems such as Lennard-Jonesium and water/ice, as well as multicomponent systems such as methane hydrate crystals. The setup uses periodicity in all three directions and two interfaces; at one interface, crystallization occurs, while at the other, melting is enforced by locally heating the crystal only near that interface. Steady-state conditions are achieved when the crystal is melted at the same rate as the growth occurs. A self-adaptive scheme that automatically modifies the rate of melting to match the rate of growth, crucial for establishing steady-state conditions, is described. In contrast with the recently developed method of Razul et al. [Mol. Phys. 103, 1929 (2005)], where the rates of growth (melting) were constant and the temperatures determined, the present approach fixes the supercooling temperature at the growing interface and identifies the corresponding steady-state crystal growth rate that corresponds to the thermodynamic force provided. The static properties of the interface (e.g., the interfacial widths) and the kinetics of the crystal growth are found to reproduce well previous findings. The importance of establishing steady-state conditions in such investigations is also 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 | 0.001 | 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