Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy Driven Molecular Dynamics
Bibliographic record
Abstract
In this paper, we present decomposition mechanism studies of energetic molecules using HOMO and LUMO orbital energy gap driven molecular dynamics (MD) method. Under frozen orbital approximation, this is an ‘electronic excitation’ MD, where electrons is excited from HOMO to LUMO orbitals Meanwhile, the HOMO and LUMO orbital energy gap is taken as a biasing potential to accelerate chemical reactions, in particular for electronic excitation due to external stimulating, such as high temperature and high pressure in shock wave detonation. We applied this method on decomposition reaction simulations on 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX) and 1,3,5‐trinitro‐1,3,5‐triazacyclohexane (RDX) energetic molecules. It shows that the cleavage of the N‐N bond appears as the principle event in the decomposition when electrons are excited.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 |
| 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 source (direct Gemma or distilled Codex), 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".