Magic Numbers for Classical Lennard-Jones Cluster Heat Capacities
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Bibliographic record
Abstract
Heat capacity curves as functions of temperature for classical atomic clusters bound by pairwise Lennard-Jones potentials were calculated for aggregate sizes 4 ≤ N ≤ 24 using Monte Carlo methods. J-walking (or jump-walking) was used to overcome convergence difficulties due to quasi-ergodicity in the solid-liquid transition region. The heat capacity curves were found to differ markedly and nonmonotonically as functions of cluster size. Curves for N = 4, 5 and 8 consisted of a smooth, featureless, monotonic increase throughout the transition region, while curves for N = 7 and 15–17 showed a distinct shoulder in this region; the remaining clusters had distinguishable transition heat capacity peaks. The size and location of these peaks exhibited “magic number ” behavior, with the most pronounced peaks occurring for magic number sizes of N = 13, 19 and 23. This is consistent with the magic numbers found for many other cluster properties, but there are interesting differences for some of the other cluster sizes. Further insight into the transition region
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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) | 0.008 | 0.002 |
Machine scores (provisional)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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