Preprints
https://doi.org/10.5194/egusphere-2024-711
https://doi.org/10.5194/egusphere-2024-711
13 Mar 2024
 | 13 Mar 2024
Status: this preprint is open for discussion and under review for Atmospheric Chemistry and Physics (ACP).

Development of a detailed gaseous oxidation scheme of naphthalene for SOA formation and speciation

Victor Lannuque and Karine Sartelet

Abstract. Naphthalene is the most abundant polycyclic aromatic hydrocarbon (PAH) in vehicle emissions and polluted urban areas. Its atmospheric oxidation products oxygenated compounds potentially harmful for health and/or contributing to secondary organic aerosol (SOA) formation. Despite its impact on air quality, its complex structure and lack of data mean that no detailed scheme of naphthalene gaseous oxidation for SOA formation and speciation has yet been established. This study presents the construction of the first near-explicit chemical scheme for naphthalene oxidation by OH including kinetic and mechanistic data. The scheme redundantly represents all the classical steps of atmospheric organic chemistry (i.e. oxidation of stable species, peroxy radical formation and reaction and alkoxy radical evolution) integrating therefore fragmentation or functionalization pathways and the influence of NOx on secondary compound formation. Missing kinetic and mechanistic data were estimated using structure-activity relationships (SARs) or by analogy with existing experimental or theoretical data. The proposed chemical scheme involves 392 species (237 stable species, including 93 % of the major molar masses observed in previous experimental studies) and 503 reactions with products. A first simulation reproducing experimental oxidation in oxidation flow reactor under high NOX conditions shows a simulated SOA mass in the same order of magnitude as experimentally observed, with an error of -12 %.

Victor Lannuque and Karine Sartelet

Status: open (until 02 May 2024)

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Victor Lannuque and Karine Sartelet
Victor Lannuque and Karine Sartelet

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Short summary
Large uncertainties remain in understanding secondary organic aerosol (SOA) formation and speciation from naphthalene oxidation. This study details the development of the first near-explicit chemical scheme for naphthalene oxidation by OH including kinetic and mechanistic data and able to reproduce most of the experimentally identified products in both gas and particle phases.