Thermal stability and formation barrier of a high-energetic material N8 polymer nitrogen encapsulated in (5,5) carbon nanotube
Bibliographic record
Abstract
We report the density functional theory total energy calculations of thermal stability and formation barrier of polymer nitrogen confined in carbon nanotubes (CNT). The analysis suggests that N8 polymer nitrogen encapsulated in (5,5) carbon nanotube [N8@CNT(5,5)] is thermally (meta)stable at a finite temperature up to energy scale of at least 5000 K, similar to nitrogen molecule gas phase confined in CNT [N2@CNT(5,5)]. The energetic difference between these two phases of N does not significantly change with temperature. A barrier of 1.07 eV was found for the formation of N8@CNT(5,5) from N2@CNT(5,5), while the dissociation barrier was found to be 0.2 eV. Snapshots of the reaction pathway show that the transition state is composed by a N2 and a N6 inside a CNT(5,5).
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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 | 0.000 |
| 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) | 0.001 | 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".