Structural Tuning of Energetic Material Bis(1<i>H</i>-tetrazol-5-yl)amine Monohydrate under Pressures Probed by Vibrational Spectroscopy and X-ray Diffraction
Bibliographic record
Abstract
As a high-energy density material, bis(1 H -tetrazol-5-yl)amine monohydrate (BTA·H 2 O) was investigated at high pressures up to 25 GPa using in situ Raman spectroscopy, infrared spectroscopy, X-ray diffraction, and ab initio simulations. Upon compression, both the Raman and IR vibrational bands were found to undergo continuous and gradual broadening without significant change of the profile, indicating pressure-induced structural disordering rather than phase transition. X-ray diffraction patterns confirmed the pressure effect on the structural evolutions of BTA·H 2 O. Upon decompression, the back transformation was observed with almost identical Raman and IR spectra and X-ray pattern of the recovered material, indicating the complete reversibility of the pressure-induced disordering of BTA·H 2 O and thus the high chemical stability of the aromatic rings in BTA·H 2 O. Interestingly, in contrast with all of other Raman and IR modes of BTA·H 2 O, which exhibit blue shifts, the N–H stretching mode shows a prominent red shift upon compression to ∼8 GPa, strongly suggesting pressure-enhanced hydrogen bonding between BTA and H 2 O. The analysis of X-ray diffraction patterns of BTA·H 2 O indicates that the unit-cell parameters undergo anisotropic compression rate. The pressure dependence of the unit-cell parameters and volumes coincides with the behavior of the hydrogen-bonding enhancement. Aided with first-principles simulations, these pressure-mediated structural modifications consistently suggest that hydrogen bonding played an important role in the compression behavior and structural stability of BTA·H 2 O under high pressures.
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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".