Highly oxygenated organic molecule cluster decomposition in atmospheric pressure interface time-of-flight mass spectrometers

Abstract

<jats:p>Abstract. Identification of atmospheric molecular clusters and measurement of their concentrations by atmospheric pressure interface time-of-flight (APi-TOF) mass spectrometers may be affected by systematic error due to possible decomposition of clusters inside the instrument. Here, we perform numerical simulations of decomposition in an APi-TOF mass spectrometers and formation in the atmosphere of a set of clusters which involve a representative kind of highly oxygenated organic molecule (HOM), with the molecular formula C10H16O8. This elemental composition corresponds to one of the most common mass peaks observed in experiments on ozone-initiated autoxidation of α-pinene. Our results show that decomposition is highly unlikely for the considered clusters, provided their bonding energy is large enough to allow formation in the atmosphere in the first place. </jats:p>

Understanding vapor nucleation on the molecular level: A review

“…This is lower than a previously reported value of 25 kcal mol -1 for quadrupole-based instruments (Iyer et al, 2016). Currently, thorough characterization of collision-induced fragmentation of atmospherically relevant clusters is still limited, but in the future the simulation framework developed by Vehkamäki and coworkers (Passananti et al, 2019;Zanca et al, 2020;Zapadinsky et al, 2019) can be utilized to estimate cluster survival ratios.…”

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

“…Neither the binding energy nor the reactivity (e.g., proton transfer) alone is sufficient to determine how straightforward the CS process is for a given clustering system. Over several years, JKCS has been used to study various clusters and their properties. ,,,,,,− Based on these studies, we present typical examples of molecular cluster properties that complicate CS compared to a reference case of a nonreactive, one-component, crystal-like cluster with a single low-energy configuration, formed from rigid, closed-shell monomers with only one conformer. This reference case can be, for example, a water cluster at a very low temperature, that is, an ice crystal.…”

“…Clusters of sulfuric acid and organic molecules. 110 A highly oxygenated organic molecule (HOM) 116 was only represented by one conformer to speed up the CS.…”

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“…Our recent studies have made considerable progress in understanding the transformation of clusters inside the APi and in simulating collision-induced cluster fragmentation (CICF) Zanca et al, 2020;Zapadinsky et al, 2019). One of these studies investigated the fate of sulfuric acid trimer ions ((H 2 SO 4 ) 2 HSO − 4 )…”