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Experimental and Computational Studies of Oxidation Reactions in Atmospheric and...
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Experimental and Computational Studies of Oxidation Reactions in Atmospheric and Combustion Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (15 November 2021) | Viewed by 6643

Special Issue Editor

Dr. Giovanni Meloni

E-Mail Website
Guest Editor
Department of Chemistry, University of San Francisco, San Francisco, CA 94117, USA
Interests: multiplex photoionization mass spectrometry; oxidation reactions of fuels; semiconductor clusters; van der Waals species; hydrocarbon radicals

Special Issue Information

Dear Colleagues,

It is my pleasure to announce the launch of a new Special Issue in the journal Molecules on the topic of “Experimental and Computational Studies of Oxidation Reactions in Atmospheric and Combustion Chemistry”. Oxidation reactions are ubiquitous, ranging from biochemical pathways to synthesis reactions which are important in the chemical industry, to processes which are pivotal in combustion and atmospheric chemistry. These reactions have been studied extensively using state-of-the-art experimental and computational techniques. Because of the considerable applications of these reactions in every area of chemistry, it would be almost impossible, and certainly not fair to certain research fields, to compile such a diverse collection of studies. This Special Issue will focus specifically on atmospheric and combustion chemistry.

This is a great opportunity to showcase a collection of high-quality research articles and review articles focused on oxidation reactions in atmospheric and combustion studies. Researchers are welcome to contribute in these areas.

Dr. Giovanni Meloni
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • Oxidation reactions
  • Reaction intermediates
  • Radicals
  • Reaction pathways
  • Kinetics
  • Thermodynamics
  • Mass spectrometry
  • Ionization
  • Photoion and photoelectron spectroscopy
  • Spectroscopy
  • Volatile organic compounds
  • Secondary organic aerosols
  • Atmospheric chemistry
  • Combustion chemistry

Published Papers (3 papers)

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Research

18 pages, 4482 KiB  
Article
Towards a Comprehensive Characterization of the Low-Temperature Autoxidation of Di-n-Butyl Ether
by Nesrine Belhadj, Maxence Lailliau, Roland Benoit and Philippe Dagaut
Molecules 2021, 26(23), 7174; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26237174 - 26 Nov 2021
Cited by 6 | Viewed by 1241
Abstract
In the present study, we investigated the oxidation of 2500 ppm of di-n-butyl ether under fuel-rich conditions (φ = 2) at low temperatures (460–780 K), a residence time of 1 s, and 10 atm. The experiments were carried out in a fused silica [...] Read more.
In the present study, we investigated the oxidation of 2500 ppm of di-n-butyl ether under fuel-rich conditions (φ = 2) at low temperatures (460–780 K), a residence time of 1 s, and 10 atm. The experiments were carried out in a fused silica jet-stirred reactor. Oxidation products were identified and quantified in gas samples by gas chromatography and Fourier transform infrared spectrometry. Samples were also trapped through bubbling in cool acetonitrile for high-pressure liquid chromatography (HPLC) analyses. 2,4-dinitro-phenylhydrazine was used to derivatize carbonyl products and distinguish them from other isomers. HPLC coupled to high resolution mass spectrometry (Orbitrap Q-Exactive®) allowed for the detection of oxygenated species never observed before, i.e., low-temperature oxidation products (C8H12O4,6, C8H16O3,5,7, and C8H18O2,5) and species that are more specific products of atmospheric oxidation, i.e., C16H34O4, C11H24O3, C11H22O3, and C10H22O3. Flow injection analyses indicated the presence of high molecular weight oxygenated products (m/z > 550). These results highlight the strong similitude in terms of classes of oxidation products of combustion and atmospheric oxidation, and through autoxidation processes. A kinetic modeling of the present experiments indicated some discrepancies with the present data. Full article
(This article belongs to the Special Issue Experimental and Computational Studies of Oxidation Reactions in Atmospheric and Combustion Chemistry)
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16 pages, 4110 KiB  
Article
Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O(3P) at 298, 550, and 700 K
by Golbon Rezaei and Giovanni Meloni
Molecules 2021, 26(13), 4070; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26134070 - 03 Jul 2021
Viewed by 1828
Abstract
In recent years, biofuels have been receiving significant attention because of their potential for decreasing carbon emissions and providing a long-term renewable solution to unsustainable fossil fuels. Currently, lactones are some of the alternatives being produced. Many lactones occur in a range of [...] Read more.
In recent years, biofuels have been receiving significant attention because of their potential for decreasing carbon emissions and providing a long-term renewable solution to unsustainable fossil fuels. Currently, lactones are some of the alternatives being produced. Many lactones occur in a range of natural substances and have many advantages over bioethanol. In this study, the oxidation of alpha-angelica lactone initiated by ground-state atomic oxygen, O(3P), was studied at 298, 550, and 700 K using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Lawrence Berkeley National Lab (LBNL). Photoionization spectra and kinetic time traces were measured to identify the primary products. Ketene, acetaldehyde, methyl vinyl ketone, methylglyoxal, dimethyl glyoxal, and 5-methyl-2,4-furandione were characterized as major reaction products, with ketene being the most abundant at all three temperatures. Possible reaction pathways for the formation of the observed primary products were computed using the CBS–QB3 composite method. Full article
(This article belongs to the Special Issue Experimental and Computational Studies of Oxidation Reactions in Atmospheric and Combustion Chemistry)
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15 pages, 4143 KiB  
Article
Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory
by Michael F. Vansco, Kristen Zuraski, Frank A. F. Winiberg, Kendrew Au, Nisalak Trongsiriwat, Patrick J. Walsh, David L. Osborn, Carl J. Percival, Stephen J. Klippenstein, Craig A. Taatjes, Marsha I. Lester and Rebecca L. Caravan
Molecules 2021, 26(10), 3058; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26103058 - 20 May 2021
Cited by 16 | Viewed by 2874
Abstract
Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1-hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass [...] Read more.
Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1-hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass spectrometry (MPIMS, 298 K = 25 °C, 10 torr = 13.3 hPa). Electronic structure calculations indicate the reaction proceeds via an energetically favorable 1,4-addition mechanism. The formation of HPMAF is observed by the rapid appearance of a fragment ion at m/z 99, consistent with the proposed mechanism and characteristic loss of HO2 upon photoionization of functional hydroperoxides. The identification of HPMAF is confirmed by comparison of the appearance energy of the fragment ion with theoretical predictions of its photoionization threshold. The results are compared to analogous studies on the reaction of formic acid with methyl vinyl ketone oxide (MVK-oxide), the other four-carbon Criegee intermediate in isoprene ozonolysis. Full article
(This article belongs to the Special Issue Experimental and Computational Studies of Oxidation Reactions in Atmospheric and Combustion Chemistry)
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