Reaction pathways of hydroxyl groups during coal spontaneous combustion
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Bibliographic record
Abstract
Hydroxyl groups are one of the key factors for the development of coal self-heating, although their detailed reaction pathways are still unclear. This study investigated the reaction pathways in coal self-heating by the method of quantum chemistry calculation. The Ar–CH 2 –CH(CH 3 )–OH was selected as a typical structure unit for the calculation. The results indicate that the hydrogen atoms in hydroxyl groups and R 3 –CH are the active sites. For the hydrogen atoms in hydroxyl groups, they are directly abstracted by oxygen. For hydrogen atoms in R 3 –CH, they are abstracted by oxygen at first and generate peroxy-hydroxyl free radicals, which abstract the hydrogen atoms in hydroxyl groups later. The reaction of R 3 –CH contains three elementary reactions, i.e., the hydrogen abstraction of R 3 –CH by oxygen, the conjugation reaction between the R 3 C■ and oxygen atom, and the hydrogen abstraction of –OH by hydroxyl free radicals. Then, the microstructure parameters, IRC pathways, and reaction dynamic parameters were respectively analyzed for the four reactions. For the hydrogen abstraction of –OH by oxygen, the enthalpy change and activation energy are 137.63 and 334.44 kJ/mol, respectively, which will occur at medium temperatures and the corresponding heat effect is great. For the reaction of R 3 –CH, the enthalpy change and the activation energy are −3.45 and 55.79 kJ/mol, respectively, which will occur at low temperatures while the corresponding heat influence is weak. They both affect heat accumulation and provide new active centers for enhancing the coal self-heating process. The results would be helpful for further understanding of the coal self-heating mechanism.
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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)
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 it