Computational study of azole salts as high-energy materials
Bibliographic record
Abstract
The crystal densities, heats of formation (HOFs), detonation properties, and impact sensitivities of a series of azole salts were investigated by the density functional theory and volume-based thermodynamics calculations. The HOFs of cations and anions and lattice energies were obtained based on the Born–Haber energy cycles. The detonation parameters (Q, D, and P) of 18 energetic salts have been calculated by the Kamlet–Jacobs equations with the calculated density and HOFs. The outcomes reflected that the hydroxylammonium cation has greater impact on the density and detonation properties of the azole salts than the hydrazine cation. Among all of the series salts under investigation, 2-amino-3-nitroamino-4,5-dinitropyrazole and 3-nitroamino-4,5-dinitropyrazole anions have greater HOFs and better detonation performances than other anions. In summary, the incorporations of all the cations studied here with the 2-amino-3-nitroamino-4,5-dinitropyrazole or 3-nitroamino-4,5-dinitropyrazole anions can be considered as potential high-energy salts.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.000 | 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 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".