Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20/TEX cocrystal explosive
Bibliographic record
Abstract
Density functional theory calculation was performed to investigate the intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)/TEX (4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane) cocrystal explosive. The results of natural bond orbital (NBO) and atoms in molecules analysis show that unconventional CH···O type hydrogen bonds and dispersion force are the main driving forces for the cocrystal formation. Monte Carlo simulation was employed to predict the crystal structure of the CL-20/TEX cocrystal. The cocrystal is most likely to crystallize in a monoclinic system (space group C2/C), with cell parameters a = 40.62 Å, b = 7.35 Å, c = 41.36 Å, and β = 157.38°. Based on crystal density, chemical energy, and heat of formations, detonation performance was calculated using Kamlet–Jacobs formulas. Detonation velocity and pressure of the CL-20/TEX cocrystal are higher than those of TEX but a litter lower than those of CL-20. Bond dissociation energy analysis shows that the cocrystal is thermal stable and meets the requirement of high energy density materials.
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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".