Simulations of <i>p</i>‐<i>tert</i>‐Butylcalix[4]arene with Multiple Occupancies of Small Guest Molecules
Bibliographic record
Abstract
Classical molecular dynamics simulations were used to study low-density beta(0)-phase p-tert-butylcalix[4]arene inclusion compounds with multiple calix occupancies of xenon, carbon dioxide, methane, and hydrogen guest molecules with guest-host ratios ranging from 1:4 to 4:1. Custom parameterized force fields were used for the guests and the AMBER force field for the calixarene units was validated in our previous work (Chem. Eur. J. 2006, 12, 5231). The inclusion energy and unit cell volume of the calixarene inclusion compound were determined for various guest occupancies and for occupancies greater than 1:1, strong guest-guest interaction effects are observed. The structure and energetics of the 2:1 CO(2)/beta(0)-phase inclusion compound were compared to those of the low-temperature 2:1 CO(2)/calixarene in which the guest molecules occupy both cage and interstitial sites.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".