The atmospheric fate of ethyl and neopentyl nitrates: ·OH-oxidation mechanism, kinetic property, and environmental impacts DOI Creative Commons

Xiang‐Huan Liu,

Tai-Xing Chi,

Wenhao Yu

et al.

Environment International, Journal Year: 2025, Volume and Issue: unknown, P. 109413 - 109413

Published: March 1, 2025

Organic nitrate (RONO2) is an important component of secondary organic aerosol. Ethyl (EN) and neopentyl (NN) are prototypical RONO2 with high atmospheric concentrations, but their fate remains unclear. Herein, the ·OH-initiated degradation mechanism kinetics EN NN were investigated using quantum chemical calculations modeling. The environmental persistence was evaluated by calculating lifetimes. Unexpectedly, aqueous water has inhibitory effect on reactants increasing Gibbs-free barrier, air-water interfaces could accelerate transformation into CH3CHO. Notably, subsequent evolution process C-center radicals can form polyfunctional oxygenated pollutants, aldehydes, peroxyacyl nitrates in presence ·OH, O2, HOx, NOx. toxicological assessment showed that had harmful effects ecosystems. This work provides a deeper theoretical insight influence RONO2.

Language: Английский

The atmospheric fate of ethyl and neopentyl nitrates: ·OH-oxidation mechanism, kinetic property, and environmental impacts DOI Creative Commons

Xiang‐Huan Liu,

Tai-Xing Chi,

Wenhao Yu

et al.

Environment International, Journal Year: 2025, Volume and Issue: unknown, P. 109413 - 109413

Published: March 1, 2025

Organic nitrate (RONO2) is an important component of secondary organic aerosol. Ethyl (EN) and neopentyl (NN) are prototypical RONO2 with high atmospheric concentrations, but their fate remains unclear. Herein, the ·OH-initiated degradation mechanism kinetics EN NN were investigated using quantum chemical calculations modeling. The environmental persistence was evaluated by calculating lifetimes. Unexpectedly, aqueous water has inhibitory effect on reactants increasing Gibbs-free barrier, air-water interfaces could accelerate transformation into CH3CHO. Notably, subsequent evolution process C-center radicals can form polyfunctional oxygenated pollutants, aldehydes, peroxyacyl nitrates in presence ·OH, O2, HOx, NOx. toxicological assessment showed that had harmful effects ecosystems. This work provides a deeper theoretical insight influence RONO2.

Language: Английский

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