Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments
Why this work is in the frame
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Bibliographic record
Abstract
The combustion and pyrolysis behaviors of light esters and fatty acid methyl esters have been widely studied due to their relevance as biofuel and fuel additives. However, a knowledge gap exists for midsize alkyl acetates, especially ones with long alkoxyl groups. Butyl acetate, in particular, is a promising biofuel with its economic and robust production possibilities and ability to enhance blendstock performance and reduce soot formation. However, it is little studied from both experimental and modeling aspects. This work created detailed oxidation mechanisms for the four butyl acetate isomers (normal-, sec-, tert-, and iso-butyl acetate) at temperatures varying from 650 to 2000 K and pressures up to 100 atm using the Reaction Mechanism Generator. About 60% of species in each model have thermochemical parameters from published data or in-house quantum calculations, including fuel molecules and intermediate combustion products. Kinetics of essential primary reactions, retro-ene and hydrogen atom abstraction by OH or HO 2, governing the fuel oxidation pathways, were also calculated quantum-mechanically. Simulation of the developed mechanisms indicates that the majority of the fuel will decompose into acetic acid and relevant butenes at elevated temperatures, making their ignition behaviors similar to butenes. The adaptability of the developed models to high-temperature pyrolysis systems was tested against newly collected high-pressure shock experiments; the simulated CO mole fraction time histories have a reasonable agreement with the laser measurement in the shock tube. This work reveals the high-temperature oxidation chemistry of butyl acetates and demonstrates the validity of predictive models for biofuel chemistry established on accurate thermochemical and kinetic parameters.
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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