Theoretical study on polyglycerine polynitrates for potential high-energy plasticizers of propellants
Bibliographic record
Abstract
Polyglycerine polynitrates such as nitroglycerine can be used as energetic plasticizers of propellants. In this study, 29 derivatives of nitroglycerine are investigated at the B3LYP/6-31G* level of the density functional theory. The corrected theoretical densities ([Formula: see text]) are predicted and are found to be very close to the experimental values. Detonation properties are calculated using the modified Kamlet–Jacobs equations and the specific impulse (I s ) is evaluated according to the maximum exothermic principle. A new parameter K, which is the product of I s and [Formula: see text], is proposed to evaluate the overall energetic characteristics of compounds. Thermal stability is discussed by calculating the bond dissociation energies or bond dissociation energy barriers. The O–NO 2 bond has the smallest bond dissociation energy and is the trigger bond for each of the studied compounds. The influence of the –ONO 2 and –CH 2 –O–CH 2 –CH(ONO 2 )– groups, which is useful for design of new high energy plasticizers, is also discussed. Comprehensively considering the energetic properties and the stability, DGPN, DGHN, TriGHeptaN, TriGON, TriGNN, TetraGNN, TetraGDeN, TetraGUN, and TetraGDoN are possibly better energetic plasticizers of solid propellants than nitroglycerine.
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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) | 0.001 | 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".