Reactive molecular dynamics simulation of oil shale combustion using the ReaxFF reactive force field
Bibliographic record
Abstract
Oil shale is a kind of complex carbonaceous material which is an important energy source for electricity production. Reactive molecular dynamics (RMD) simulation is a useful tool to examine the chemical reactions occurring in complex processes, providing a realistic structural representation and an applicable reactive force field (ReaxFF). The molecular dynamics (MD) simulations and Reaxff were employed to investigate the chemical mechanisms and products distribution in the process of oil shale combustion. The combustion process was explored by dividing it into three stages: the process of kerogen oxidation was primarily initialized by the cleavages of weak bonds in stage I; in stage II, kerogen structure was devolatilized to form char particles, then char and most of shale oil combusted; the small molecules (gases and a small of shale oil) generated water and carbon dioxide by O2 molecules, O and OH radicals attacking in stage III. The purpose of the present study was deeply understanding the combustion mechanism and conversion reactions associated with sulfur and nitrogen species of oil shale kerogen during this period by investigating the bond breaking, characteristic products distribution, and typical reaction pathways.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".