Quantum Chemical Study on ·Cl-Initiated Atmospheric Degradation of Monoethanolamine
Bibliographic record
Abstract
Recent findings on the formation of ·Cl in continental urban areas necessitate the consideration of ·Cl initiated degradation when assessing the fate of volatile organic pollutants. Monoethanolamine (MEA) is considered as a potential atmospheric pollutant since it is a benchmark and widely utilized solvent in a leading CO2 capture technology. Especially, ·Cl may have specific interactions with the N atom of MEA, which could make the MEA + ·Cl reaction have different pathways and products from those of the MEA + ·OH reaction. Hence, ·Cl initiated reactions with MEA were investigated by a quantum chemical method [CCSD(T)/aug-cc-pVTZ//MP2/6-31+G(3df,2p)] and kinetics modeling. Results show that the overall rate constant for ·Cl initiated H-abstraction of MEA is 5 times faster than that initiated by ·OH, and the tropospheric lifetimes of MEA will be overestimated by 6-46% when assuming that [·Cl]/[·OH] = 1-10% if the role of ·Cl is ignored. The MEA + ·Cl reaction exclusively produces MEA-N that finally transforms into several products including mutagenic nitramine and carcinogenic nitrosamine via further reactions with O2/NOx, and the contribution of ·Cl to their formation is about 25-250% of that of ·OH. Thus, it is necessary to consider ·Cl initiated tropospheric degradation of MEA for its risk assessment.
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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 | 0.000 |
| Open science | 0.001 | 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".