Computational studies on a high density cage compound hexanitrohexaazaisowurtzitane derivative
Bibliographic record
Abstract
A newly designed polynitro cage compound with a framework of hexanitrohexaazaisowurtzitane (HNIW) was investigated by density functional theory (DFT) calculations. The molecular structure was optimized at the B3LYP/6-31G** level. IR spectrum, heat of formation (HOF), and thermodynamic properties were also predicted. The detonation velocity and pressure were evaluated by using the Kamlet–Jacobs equations, based on the theoretical density and condensed HOF. The bond dissociation energies (BDEs) and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the first step of pyrolysis is the rupture of the N 8 –NO 2 bond. The crystal structure obtained by molecular mechanics belongs to the P2 1 space group, with the following lattice parameters: Z = 2, a = 11.10 Å, b = 15.15 Å, c = 10.77 Å, ρ = 1.872 g cm −3 . The designed compound has high thermal stability and good detonation properties, and is a promising high-energy-density compound.
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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) | 0.000 | 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".