Hydroxide derivatives of tetrazole: computational design approach for high-energy materials
Bibliographic record
Abstract
Based on the backbone of the nitrogen-rich triazole and tetrazole structure, their N–OH derivatives were designed to improve the properties of energetic materials. This work introduces five novel nitrogen-rich derivatives and their energetic salts as high-performance compounds. Reliable methods and correlations are used to predict the heat of formation, density, detonation, and combustion properties and explosive power. The predicted energetic properties are also compared with well-known explosives, TNT, TATB, RDX, and HMX, to evaluate the performance. A majority of the designed salts exhibited high positive heats of formation, good detonation properties, and high explosive power. Ammonium, hydrazinium, and hydroxylammonium salts (1–3), which have relatively high densities (over 1.86 g/cm3), resulted in good detonation velocities (above 9.0 km/s) and pressures (above 35 GPa), making them competitive energetic materials.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".