Computational studies of combustion processes and oxygenated species
Bibliographic record
Abstract
Within this dissertation, we report on explorations of reactive oxygen species with implications for combustion and atmospheric chemistry.Various computational approaches, including density functional theory (DFT) and master equation methods, were used to complete these projects.The majority of this thesis involves the oxidation pathways of the alkylated heterocycles that provide a model framework for understanding coal combustion.The enthalpies and energies of reaction for hydrogen-atom loss and alkyl-group fragmentations at various temperatures were calculated via density functional theory (B3LYP/6-311+G**//B3LYP/6-31G*); these results were calibrated against CBS-QB3 calculations.It was suggested that both hydrogen-atom loss and alkyl-group loss reactions will contribute as initiation steps for the high-temperature combustion reactions of these rings.Longer alkyl chains will increase reactivity, and the azabenzene units are more likely to react than the five-membered heterocyclic rings.The initial steps of radical formation are expected to become more favorable at high temperatures.The oxidation steps of these radicals were shown to be exothermic and exoergic, as expected.DFT studies (B3LYP/6-311+G**//B3LYP/6-31G*) showed that these resultant peroxy radicals were more likely to undergo intramolecular reactions to form bicyclic structures.Furthermore, several pathways seemed feasible and must be I would like to thank Dr. Christopher Hadad for his advice, support, and guidance over my time at The Ohio State University; I have learned a great deal both from his words as an advisor and his example as a teacher.I thank members of the Hadad group, past and present, for their thoughtful explanations and thorough discussions.I have worked with Reaction Design and McMaster Fuel and am indebted to these companies' expertise
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".