A First Principles Density Functional Study of Crystalline FOX‐7 Chemical Decomposition Process under External Pressure
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Bibliographic record
Abstract
Abstract We report on a first principles analysis of chemical decomposition reaction in a crystalline FOX‐7 (1,1‐diamino‐2,2‐dinitroethylene) molecule, which is a good candidate for insensitive energetic materials. Our calculations are based on variable‐cell shape methods under pressure, density functional theory with localized numerical orbital and pseudopotential, together with ab initio biasing molecular dynamics. The calculated crystal structure and equation of state (pressure vs. volume) up to 8 GPa agrees well with the corresponding experimental data. A chemical decomposition by intermolecular hydrogen transfer is found at higher pressure. This decomposition appears to be driven by a weakening in the chemical hardness. This suggests that the molecular HOMO and LUMO orbital energy difference is decreased when intermolecular hydrogen transfers occur, and for the FOX‐7 crystal the band gap is narrowed with increasing external pressure.
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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)
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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 it