Computational Study on the Existence of Organic Peroxy Radical-Water Complexes (RO2·H2O)

2008 ◽  
Vol 112 (7) ◽  
pp. 1587-1595 ◽  
Author(s):  
Jared Clark ◽  
Alecia M. English ◽  
Jaron C. Hansen ◽  
Joseph S. Francisco
Keyword(s):  
Computational Study ◽  
Peroxy Radical

scholarly journals Computational study on the mechanism and kinetics for the reaction between HO2 and n-propyl peroxy radical

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40437-40444
Author(s):  
Zhenli Yang ◽  
Xiaoxiao Lin ◽  
Jiacheng Zhou ◽  
Mingfeng Hu ◽  
Yanbo Gai ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Temperature Regime ◽  
Computational Study ◽  
Peroxy Radical ◽  
Negative Temperature ◽  
Mechanism And Kinetics ◽  
Lower Temperature

The negative temperature dependence for the HO2 + n-C3H7O2 reaction in lower temperature regime.

a-pinene autoxidation at sub-second time-scales

2020 ◽  
Author(s):  
Matti Rissanen ◽  
Shawon Barua ◽  
Jordan Krechmer ◽  
Theo Kurtén ◽  
Siddharth Iyer
Keyword(s):  
Reaction Time ◽  
Organic Compounds ◽  
Time Scales ◽  
Chemical Ionization ◽  
Flow Reactor ◽  
Secondary Organic Aerosol ◽  
Computational Study ◽  
Peroxy Radical ◽  
Organic Aerosol ◽  
Ionization Mass

<p>Atmospheric aerosols impact climate and health. Most of the smallest atmospheric nanoparticles are formed by oxidation of volatile organic compounds (VOC) and subsequent condensation of resulting low-volatile vapors. Biogenic terpenes are the largest atmospheric secondary organic aerosol (SOA) source, and among these, a-pinene likely the single most important compound.</p><p> Recently, autoxidation changed the paradigm of long processing time-scales in the formation of SOA [1, 2]. Previous experiments with cyclic unsaturated compounds have indicated the autoxidation to be very rapid, forming compounds with even 10 O-atoms infused to the carbon structure in a few seconds timeframe [3-6]. Berndt et al. noted that the whole process was apparently finished already at about 1.5 seconds reaction time in cyclohexene ozonolysis initiated autoxidation, indicated by the “frozen” peroxy radical product distribution beyond this reaction time [4].</p><p>Here we performed sub-second time-scale flow reactor experiments of a-pinene ozonolysis initiated autoxidation under ambient atmospheric conditions to constrain the timeframe needed to form the first highly-oxidized reaction products, and to inspect the peroxy radical dynamics at significantly shorter reaction times than have been previously possible. The shortest achievable reaction time was around 0.1 seconds and was enabled by the new Multi-scheme chemical IONization (MION) inlet setup [7]. Nitrate and bromide were used as reagent ions in this work.</p><p> </p><p><strong>References:</strong></p><ol><li>J. D. Crounse, et al. Autoxidation of Organic Compounds in the Atmosphere, J. Phys. Chem. Lett., 2013, 4, 3513-3520.</li> <li>M. Ehn, et al. A large source of low-volatility secondary organic aerosol, Nature, 2014, 506, 476-479.</li> <li>M. P. Rissanen, et al. The formation of highly oxidized multifunctional products in the ozonolysis of cyclohexene, J. Am. Chem. Soc., 2014, 136, 15596-15606.</li> <li>T. Berndt, et al. Gas-Phase Ozonolysis of Cycloalkenes: Formation of Highly Oxidized RO<sub>2</sub> Radicals and Their Reactions with NO, NO<sub>2</sub>, SO<sub>2</sub>, and Other RO<sub>2</sub> Radicals, J. Phys. Chem. A, 2015, 119, 10336-10348.</li> <li>M. P. Rissanen, et al. Kulmala, Effects of Chemical Complexity on the Autoxidation Mechanisms of Endocyclic Alkene Ozonolysis Products: From Methylcyclohexenes toward Understanding α-Pinene, J. Phys. Chem. A, 2015, 119, 4633-4650.</li> <li>T. Kurtén, et al. Computational Study of Hydrogen Shifts and Ring-Opening Mechanisms in α-Pinene Ozonolysis Products, J. Phys. Chem. A, 2015, 119, 11366-11375.</li> <li>M. P. Rissanen, et al. Multi-scheme chemical ionization inlet (MION) for fast switching of reagent ion chemistry in atmospheric pressure chemical ionization mass spectrometry (CIMS) applications, Atmos. Meas. Tech., 2019, 12, 6635-6646.</li> </ol>

Computational study of hexanal peroxy radical-water complexes

2011 ◽  
Vol 112 (8) ◽  
pp. 1936-1944 ◽  
Author(s):  
Emily Burrell ◽  
Jared C. Clark ◽  
Mathew Snow ◽  
Heidi Dumais ◽  
Seong-cheol Lee ◽  
...  
Keyword(s):  
Computational Study ◽  
Peroxy Radical

Computational Study of Isoprene Hydroxyalkyl Peroxy Radical−Water Complexes (C5H8(OH)O2−H2O)

2010 ◽  
Vol 114 (23) ◽  
pp. 6534-6541 ◽  
Author(s):  
Jared Clark ◽  
Seth T. Call ◽  
Daniel E. Austin ◽  
Jaron C. Hansen
Keyword(s):  
Computational Study ◽  
Peroxy Radical
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