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Article Formation, Knowledge of Their Exact Volatilities Ber Atmos. Chem. Phys., 20, 649–669, 2020 https://doi.org/10.5194/acp-20-649-2020 © Author(s) 2020. This work is distributed under the Creative Commons Attribution 4.0 License. Experimental investigation into the volatilities of highly oxygenated organic molecules (HOMs) Otso Peräkylä1, Matthieu Riva1,2, Liine Heikkinen1, Lauriane Quéléver1, Pontus Roldin3, and Mikael Ehn1 1Institute for Atmospheric and Earth System Research/Physics, Faculty of Science, University of Helsinki, Helsinki, Finland 2Univ Lyon, Université Claude Bernard Lyon 1, CNRS, IRCELYON, 69626, Villeurbanne, France 3Division of Nuclear Physics, Lund University, P.O. Box 118, 22100 Lund, Sweden Correspondence: Otso Peräkylä (otso.perakyla@helsinki.fi) and Mikael Ehn (mikael.ehn@helsinki.fi) Received: 1 July 2019 – Discussion started: 4 July 2019 Revised: 26 October 2019 – Accepted: 8 November 2019 – Published: 20 January 2020 Abstract. Secondary organic aerosol (SOA) forms a major based on many existing models for volatility, such as SIM- part of the tropospheric submicron aerosol. Still, the exact POL. The hydrogen number of a compound also predicted its formation mechanisms of SOA have remained elusive. Re- volatility, independently of the carbon number, with higher cently, a newly discovered group of oxidation products of hydrogen numbers corresponding to lower volatilities. This volatile organic compounds (VOCs), highly oxygenated or- can be explained in terms of the functional groups making ganic molecules (HOMs), have been proposed to be respon- up a molecule: high hydrogen numbers are associated with, sible for a large fraction of SOA formation. To assess the e.g. hydroxy groups, which lower volatility more than, e.g. potential of HOMs to form SOA and to even take part in carbonyls, which are associated with a lower hydrogen num- new particle formation, knowledge of their exact volatilities ber. The method presented should be applicable to systems is essential. However, due to their exotic, and partially un- other than α-pinene ozonolysis, and with different organic known, structures, estimating their volatility is challenging. loadings, in order to study different volatility ranges. In this study, we performed a set of continuous flow cham- ber experiments, supported by box modelling, to study the volatilities of HOMs, along with some less oxygenated com- pounds, formed in the ozonolysis of α-pinene, an abundant 1 Introduction VOC emitted by boreal forests. Along with gaseous precur- sors, we periodically injected inorganic seed aerosol into the Secondary organic aerosol (SOA) makes up a major fraction chamber to vary the condensation sink (CS) of low-volatility of the tropospheric submicron aerosol world-wide (Zhang vapours. We monitored the decrease of oxidation products in et al., 2007; Jimenez et al., 2009). Despite its importance and the gas phase in response to increasing CS, and were able much research effort, our fundamental understanding of the to relate the responses to the volatilities of the compounds. formation of SOA remains lacking (Hallquist et al., 2009; We found that HOM monomers are mainly of low volatility, Shrivastava et al., 2017). Recently, a new group of oxidation with a small fraction being semi-volatile. HOM dimers were products of volatile organic compounds (VOCs), highly oxy- all at least low volatility, but probably extremely low volatil- genated organic molecules (HOMs; Ehn et al., 2014, 2017; ity; however, our method is not directly able to distinguish Bianchi et al., 2019), has been proposed to be the source of between the two. We were able to model the volatility of the a major fraction of tropospheric submicron SOA (Ehn et al., oxidation products in terms of their carbon, hydrogen, oxy- 2014). Important sources of HOMs include many monoter- gen and nitrogen numbers. We found that increasing levels penes, the most abundant group of biogenic VOCs emitted of oxygenation correspond to lower volatilities, as expected, by boreal forests. but that the decrease is less steep than would be expected Most VOCs form organic peroxy (RO2) radicals upon oxi- dation. HOMs form through the autoxidation of these organic Published by Copernicus Publications on behalf of the European Geosciences Union. 650 O. Peräkylä et al.: Experimental HOM volatilities peroxy radicals, a process only recently discovered to be im- semi-volatile organic compounds (LVOCs and SVOCs re- portant in atmospheric oxidation (Crounse et al., 2013; Ehn spectively, again according to Donahue et al., 2012). Thus, et al., 2014). An extensive description of HOM formation detailed information on HOM volatility is still lacking, which can be found in Bianchi et al.(2019). Briefly, in autoxida- presents a key obstacle for assessing their impact on particle tion, RO2 radicals undergo intramolecular hydrogen abstrac- formation (Bianchi et al., 2019). tions, followed by the addition of molecular oxygen on the Here, we investigate the volatility of HOMs, along with resulting carbon-centred radical. This results in a new RO2 some less oxygenated compounds, experimentally, in a man- radical, with an additional hydroperoxy group. This process ner similar to Ehn et al.(2014), but on a molecular level. We can repeat multiple times. The radical reaction chain can be produce HOMs in the ozonolysis of α-pinene in a continu- terminated unimolecularly, through the loss of an OH radical ous flow smog chamber, and measure them in the gas phase from the RO2 radical, resulting in a closed shell oxidation with the nitrate chemical ionization atmospheric pressure in- product. It can also be terminated bimolecularly, for exam- terface time-of-flight mass spectrometer (CI-APi-TOF; Joki- ple through the reaction with another RO2 radical, or nitric nen et al., 2012). We inject inorganic seed aerosol into the oxide (NO). The termination mechanism is important in de- chamber, and monitor how the gas-phase concentrations of termining which types of HOMs form in the reaction. As an the oxidation products change. We show that we can gain example, bimolecular termination with another RO2 radical valuable and detailed information about the volatility of the can very efficiently lead to the formation of molecular dimers oxidation products using this method. Further, we develop a of extremely low volatility (Berndt et al., 2018a,b), and the parameterization describing the volatility of HOMs formed termination with NO can lead to the formation of organic ni- in the ozonolysis of α-pinene, especially the monomers, in trates. Due to the fast autoxidation process, combined with terms of their composition, and compare the results to exist- different termination mechanisms, products can rapidly ac- ing parameterizations and estimates on HOM volatility. quire high oxygen content, with those having at least six oxy- gen atoms counted as HOMs (Bianchi et al., 2019). The oxy- gen appears in the form of many functional groups, including 2 Methods carbonyl, hydroperoxy, hydroxy, peroxy acid and carboxylic acid groups (e.g. Mentel et al., 2015). 2.1 Chamber set-up Due to the high level of functionalization, HOMs are thought to be of low volatility (Bianchi et al., 2019). This is In order to investigate the volatility of HOMs formed in the supported by observations that HOMs are efficient in form- gas phase in a controlled manner, we conducted a series ing SOA, and even able to take part in the very first steps of laboratory experiments in the newly constructed COALA of new particle formation (NPF; Ehn et al., 2014; Kirkby chamber at the University of Helsinki, previously presented et al., 2016). To determine exactly to what extent HOMs by Riva et al.(2019). The chamber is a 2 m 3 bag, made of can impact NPF and SOA formation, the knowledge of their teflon (FEP) foil with dimensions of 1650 × 1100 × 1100 vapour pressures is essential (Bianchi et al., 2019). Still, de- (L × W × H) and 0.125 mm thickness, supplied by Vector termining the vapour pressures of HOMs remains challeng- Foiltec (Bremen, Germany). The chamber is contained in a ing. Most of the species have not been isolated, hampering rigid enclosure with 400 nm LED lights to photolyse nitro- experimental characterization (Bianchi et al., 2019). Due to gen dioxide (NO2) to NO, and is stirred with a teflon fan to the high numbers of functional groups, estimating the vapour ensure homogeneous mixing of the air inside. The chamber pressures with commonly used functional group contribu- was operated in a continuous flow mode, with a residence tion methods is not sufficient, and different computational time of 50 min, attained by setting the inflow to the chamber approaches give estimates of the vapour pressures spanning to 40 L min−1. In the continuous flow mode the total flow many orders of magnitude (Kurtén et al., 2016). In order to out of the chamber was the same as the inflow. The instru- investigate the volatility of HOMs formed in the ozonolysis mentation (Sect. 2.2) sampled the majority of the flow out of of α-pinene, Ehn et al.(2014) used injections of inorganic the chamber. The chamber was maintained at a slight over- seed aerosol to increase the condensation sink in a cham- pressure, resulting in the rest of the flow being flushed to an ber experiment. They observed the behaviour of HOMs to exhaust line. be consistent with kinetically limited condensation and ex- We injected dry air purified with a clean air generator tremely low volatilities, but only looked at the sum of HOMs, (AADCO model 737-14, Ohio, USA) into the chamber, not focusing on individual compounds. Thus, and also based along with gaseous reactants α-pinene, O3 and, in some of on existing composition–volatility relationships, HOMs were the experiments, NO2. Ozone was generated by injecting initially classified as extremely low-volatility organic com- purified air through an ozone generator (Dasibi 1008-PC), pounds (ELVOCs, according to the definitions by Donahue while α-pinene and NO2 were from gas bottles.
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