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Physical and Chemical Degradation Mechanisms of the VOCs, from Gas...
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Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation

A special issue of Atmosphere (ISSN 2073-4433). This special issue belongs to the section "Aerosols".

Deadline for manuscript submissions: closed (31 July 2020) | Viewed by 17451

Special Issue Editor

Dr. Iustinian Gabriel Bejan

E-Mail Website
Guest Editor
Faculty of Chemistry and Integrated Centre of Environmental Science Studies in the North Eastern Region (CERNESIM), “Alexandru Ioan Cuza” University of Iasi, 700506 Iasi, Romania
Interests: volatile organic compounds (VOC) and aerosols; secondary organic aerosols (SOA); photochemistry and chemical reactivity; atmospheric and physical chemistry; atmospheric trace gases composition and oxidation mechanisms; urban chemistry; biomass burning; simulation chambers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Climate change has been receiving a huge amount of interest over the last few decades, playing a pivotal role in the life cycles and concentration of the constituents of the Earth atmosphere. The budget of atmospheric components is affected by these modifications and in return will have an impact on atmospheric processes. The continuous temporal and spatial dynamics of sources and sinks for trace gases have impacted our knowledge on the chemistry and physics of the atmosphere. Steady state conditions of the gas phase and particulate composition in the atmosphere are changing much faster than they did decades ago. Today, there are many scientific challenges in understanding atmospheric chemistry and physics.

We invite you to submit your scientific research publications in this Special Issue, which covers a broad range of applications related to chemistry and physics of atmosphere. Your contributions may include recent experimental work and modeling studies. The topics of interest are around the aim to better understand atmospheric processes but are not limited to:

  • Radical initiated gas phase chemistry in the troposphere;
  • Gas phase experimental kinetic investigations of the volatile organic compounds (VOCs);
  • Relevant research on atmospheric photochemical processes;
  • Kinetic analysis and structure activity relationship studies;
  • Mechanistic gas phase chemical degradation investigations;
  • Gas phase product formation studies from VOCs chemical degradation;
  • Modeling applications of the reaction kinetics and mechanisms;
  • Secondary organic aerosol formation from gas phase reactions of VOCs, composition and size distribution;
  • Theoretical or computational methodology of atmospheric general interest.

Dr. Iustinian Gabriel Bejan
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Atmosphere is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Gas phase kinetics
  • Chemical degradation mechanism
  • Secondary organic aerosol
  • Atmospheric simulation
  • Theoretical and computational methodology

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Published Papers (5 papers)

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Research

15 pages, 1040 KiB  
Article
Multi-Oxygenated Organic Compounds in Fine Particulate Matter Collected in the Western Mediterranean Area
by Esther Borrás, Luis Antonio Tortajada-Genaro, Francisco Sanz and Amalia Muñoz
Atmosphere 2021, 12(1), 94; https://doi.org/10.3390/atmos12010094 - 10 Jan 2021
Cited by 2 | Viewed by 2451
Abstract
The chemical characterization of aerosols, especially fine organic fraction, is a relevant atmospheric challenge because their composition highly depends on localization. Herein, we studied the concentration of multi-oxygenated organic compounds in the western Mediterranean area, focusing on sources and the effect of air [...] Read more.
The chemical characterization of aerosols, especially fine organic fraction, is a relevant atmospheric challenge because their composition highly depends on localization. Herein, we studied the concentration of multi-oxygenated organic compounds in the western Mediterranean area, focusing on sources and the effect of air patterns. The organic aerosol fraction ranged 3–22% of the total organic mass in particulate matter (PM)2.5. Seventy multi-oxygenated organic pollutants were identified by gas chromatography–mass spectrometry, including n-alkanones, n-alcohols, anhydrosugars, monocarboxylic acids, dicarboxylic acids, and keto-derivatives. The highest concentrations were found for carboxylic acids, such as linoleic acid, tetradecanoic acid and, palmitic acid. Biomarkers for vegetation sources, such as levoglucosan and some fatty acids were detected at most locations. In addition, carboxylic acids from anthropogenic sources—mainly traffic and cooking—have been identified. The results indicate that the organic PM fraction in this region is formed mainly from biogenic pollutants, emitted directly by vegetation, and from the degradation products of anthropogenic and biogenic volatile organic pollutants. Moreover, the chemical profile suggested that this area is interesting for aerosol studies because several processes such as local costal breezes, industrial emissions, and desert intrusions affect fine PM composition. Full article
(This article belongs to the Special Issue Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation)
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15 pages, 2411 KiB  
Article
Secondary Organic Aerosol Formation from Nitrophenols Photolysis under Atmospheric Conditions
by Iustinian Gabriel Bejan, Romeo-Iulian Olariu and Peter Wiesen
Atmosphere 2020, 11(12), 1346; https://doi.org/10.3390/atmos11121346 - 11 Dec 2020
Cited by 11 | Viewed by 3656
Abstract
Nitrophenols are important products of the aromatic compounds photooxidation and play a considerable role in urban chemistry. Nitrophenols are important components of agricultural biomass burning that could influence the climate. The formation of secondary organic aerosol from the direct photolysis of nitrophenols was [...] Read more.
Nitrophenols are important products of the aromatic compounds photooxidation and play a considerable role in urban chemistry. Nitrophenols are important components of agricultural biomass burning that could influence the climate. The formation of secondary organic aerosol from the direct photolysis of nitrophenols was investigated for the first time in a quartz glass simulation chamber under simulated solar radiation. The results from these experiments indicate rapid SOA formation. The proposed mechanism for the gas-phase degradation of nitrophenols through photolysis shows the formation of biradicals that could react further in the presence of oxygen to form low volatile highly oxygenated compounds responsible for secondary organic aerosol formation. The inhibiting effect of NOx and the presence of an OH radical scavenger on the aerosol formation were also studied. For 2-nitrophenol, significant aerosol formation yields were observed in the absence of an OH radical scavenger and NOx, varying in the range of 18%–24%. A gas-phase/aerosol partitioning model was applied assuming the presence of only one compound in both phases. A degradation mechanism is proposed to explain the aerosol formation observed in the photolysis of nitrophenols. The atmospheric impact of nitrophenol photolysis is discussed and the importance for atmospheric chemical models is assessed. Full article
(This article belongs to the Special Issue Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation)
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13 pages, 4074 KiB  
Article
Evaluation of the SOA Formation in the Reaction of Furfural with Atmospheric Oxidants
by Inmaculada Colmenar, Pilar Martín, Beatriz Cabañas, Sagrario Salgado, Florentina Villanueva and Bernabe Ballesteros
Atmosphere 2020, 11(9), 927; https://doi.org/10.3390/atmos11090927 - 30 Aug 2020
Cited by 6 | Viewed by 3486
Abstract
An experimental product study of the reactions of furfural with the main tropospheric oxidants (Cl, OH and NO3) has been carried out using a Fourier Transform Infrared spectrophotometer (FTIR) and a gas chromatograph–mass spectrometer with a time of flight detector (GC–TOFMS). [...] Read more.
An experimental product study of the reactions of furfural with the main tropospheric oxidants (Cl, OH and NO3) has been carried out using a Fourier Transform Infrared spectrophotometer (FTIR) and a gas chromatograph–mass spectrometer with a time of flight detector (GC–TOFMS). The main gas-phase products detected were 5-chloro-2(5H)-furanone, maleic anhydride, 2-nitrofuran and CO. Molar yields were quantified for the detected products in these reactions, thus suggesting the existence of nongaseous products that could not be observed with the analytical techniques employed. The formation of Secondary Organic Aerosol (SOA) from the oxidation of furfural with Cl atoms, OH, NO3 and ozone was investigated in a smog chamber in the absence of inorganic seed aerosols. The experimental results show the formation of ultrafine particles (less than 1 µm in diameter) for all of the studied reactions except for the nitrate radical. Given their small size, these ultrafine particles (<1 µm) can easily penetrate into the respiratory tract and reach the alveolar region. These particles, therefore, have the potential to cause severe damage to the respiratory system. The aerosol yield obtained, Y, was low (<0.04) in all cases, which means that the aerosols generated from furfural, under atmospheric conditions, could have little impact. Full article
(This article belongs to the Special Issue Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation)
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17 pages, 2140 KiB  
Article
Gas-Phase Reaction of trans-2-Methyl-2-butenal with Cl: Kinetics, Gaseous Products, and SOA Formation
by María Antiñolo, María Asensio, José Albaladejo and Elena Jiménez
Atmosphere 2020, 11(7), 715; https://doi.org/10.3390/atmos11070715 - 5 Jul 2020
Cited by 5 | Viewed by 3557
Abstract
The gas-phase reaction between trans-2-methyl-2-butenal and chlorine (Cl) atoms has been studied in a simulation chamber at 298 ± 2 K and 760 ± 5 Torr of air under free-NOx conditions. The rate coefficient of this reaction was determined as k [...] Read more.
The gas-phase reaction between trans-2-methyl-2-butenal and chlorine (Cl) atoms has been studied in a simulation chamber at 298 ± 2 K and 760 ± 5 Torr of air under free-NOx conditions. The rate coefficient of this reaction was determined as k = (2.45 ± 0.32) × 10−10 cm3 molecule−1 s−1 by using a relative method and Fourier transform infrared spectroscopy. In addition to this technique, gas chromatography coupled to mass spectrometry and proton transfer time-of-flight mass spectrometry were used to detect and monitor the time evolution of the gas-phase reaction products. The major primary reaction product from the addition of Cl to the C-3 of trans-2-methyl-2-butenal was 3-chloro-2-butanone, with a molar yield (YProd) of (52.5 ± 7.3)%. Acetaldehyde (Y = (40.8 ± 0.6)%) and HCl were also identified, indicating that the H-abstraction by Cl from the aldehyde group is a reaction pathway as well. Secondary organic aerosol (SOA) formation was investigated by using a fast mobility particle sizer spectrometer. The SOA yield in the Cl + trans-2-methyl-2-butenal reaction is reported to be lower than 2.4%, thus its impact can be considered negligible. The atmospheric importance of the titled reaction is similar to the corresponding OH reaction in areas with high Cl concentration. Full article
(This article belongs to the Special Issue Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation)
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15 pages, 4629 KiB  
Article
Kinetic Measurements of Cl Atom Reactions with C5–C8 Unsaturated Alcohols
by Asma Grira, Cornelia Amarandei, Manolis N. Romanias, Gisèle El Dib, André Canosa, Cecilia Arsene, Iustinian Gabriel Bejan, Romeo Iulian Olariu, Patrice Coddeville and Alexandre Tomas
Atmosphere 2020, 11(3), 256; https://doi.org/10.3390/atmos11030256 - 4 Mar 2020
Cited by 10 | Viewed by 3318
Abstract
The reactions of five structurally similar unsaturated alcohols, i.e., (Z)-2-penten-1-ol, (E)-2-hexen-1-ol, (E)-3-hexen-1-ol, (Z)-3-hexen-1-ol, and 1-octen-3-ol, with Cl atoms in the gas phase, were investigated at 296 ± 2 K and 1 atm by the relative-rate [...] Read more.
The reactions of five structurally similar unsaturated alcohols, i.e., (Z)-2-penten-1-ol, (E)-2-hexen-1-ol, (E)-3-hexen-1-ol, (Z)-3-hexen-1-ol, and 1-octen-3-ol, with Cl atoms in the gas phase, were investigated at 296 ± 2 K and 1 atm by the relative-rate kinetic technique using a 600-L Teflon reaction chamber. Selected ion flow tube mass spectrometry (SIFT-MS) was used simultaneously to monitor the decay of the alcohols of interest and selected reference compounds. Tetrahydrofuran (THF), propan-1-ol, and octane were used as reference compounds. Chlorine atoms were produced by the photolysis of molecular chlorine (Cl2) using broadband actinic lamps near 365 nm. The estimated rate constant values (in 10−10 cm3∙molecule−1∙s−1) followed the order 2.99 ± 0.53 ((Z)-2-penten-1-ol) < 3.05 ± 0.59 ((E)-3-hexen-1-ol) < 3.15 ± 0.58 ((Z)-3-hexen-1-ol) < 3.41 ± 0.65 ((E)-2-hexen-1-ol) < 4.03 ± 0.77 (1-octen-3-ol). The present work provides the first value of the rate constant for the reaction of 1-octen-3-ol with Cl atoms. The results are discussed and interpreted in relation to other studies where literature data are available. The structure–activity relationship and the atmospheric implications are discussed as well. Full article
(This article belongs to the Special Issue Physical and Chemical Degradation Mechanisms of the VOCs, from Gas Phase Kinetics to SOAs Formation)
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