Finite-size effects in molecular dynamics simulations: Intermediate scattering function and velocity of sound. III. Theory and application to a model krypton fluid
Bibliographic record
Abstract
We describe a method for obtaining the intermediate scattering function I(Q,t) from a computer simulation: it is an extension of our earlier calculation [Salacuse, Denton, and Egelstaff, Phys. Rev. E 53, 2382 (1996)] for the t-->0 limit. We use this approach to obtain I(Q,t) for low Q and t from molecular dynamics (MD) simulations of a model krypton fluid whose atoms interact via a truncated Aziz pair potential, and the results are compared over their range of validity to I(Q,t) determined by the standard MD method and also by a time expansion approach. In its range of validity our approach is much more efficient than the standard MD method; however, it covers a restricted range of t due to the movement of density fluctuations (sound waves) through the simulated fluid which produces an anomaly in the time behavior of I(Q,t). By analyzing I(Q=0,t) the velocity of sound in the simulation is determined, and the results compare favorably with published experimental results for the sound velocity of liquid krypton.
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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) | 0.001 | 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".