Temperature- and pressure-dependent rate coefficient measurement for the reaction of CH2OO with CH3CH2CHO

2020 ◽  
Vol 22 (44) ◽  
pp. 25869-25875
Author(s):  
Yiqiang Liu ◽  
Xiaohu Zhou ◽  
Yang Chen ◽  
Maodu Chen ◽  
Chunlei Xiao ◽  
...  
Keyword(s):  
Rate Coefficient ◽  
Rate Coefficients ◽  
Dependent Rate ◽  
Coefficient Measurement ◽  
Temperature And Pressure

The rate coefficients of the CH2OO + CH3CH2CHO reaction were studied at temperatures and pressures in the range of 283–318 K and 5–200 Torr.

Reaction of Hydroxyl Radicals with C4H5N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients

2012 ◽  
Vol 116 (24) ◽  
pp. 6051-6058 ◽  
Author(s):  
Terry J. Dillon ◽  
Maria E. Tucceri ◽  
Katrin Dulitz ◽  
Abraham Horowitz ◽  
Luc Vereecken ◽  
...  
Keyword(s):  
Hydroxyl Radicals ◽  
Rate Coefficients ◽  
Dependent Rate ◽  
Temperature And Pressure

scholarly journals Temperature-(208–318 K) and pressure-(18–696 Torr) dependent rate coefficients for the reaction between OH and HNO<sub>3</sub>

2018 ◽  
Vol 18 (4) ◽  
pp. 2381-2394 ◽  
Author(s):  
Katrin Dulitz ◽  
Damien Amedro ◽  
Terry J. Dillon ◽  
Andrea Pozzer ◽  
John N. Crowley
Keyword(s):  
Cross Sections ◽  
Pressure Dependence ◽  
Low Temperatures ◽  
Room Temperature ◽  
Rate Coefficients ◽  
Title Reaction ◽  
Data Set ◽  
Dependent Rate ◽  
Temperature And Pressure

Abstract. Rate coefficients (k5) for the title reaction were obtained using pulsed laser photolytic generation of OH coupled to its detection by laser-induced fluorescence (PLP–LIF). More than 80 determinations of k5 were carried out in nitrogen or air bath gas at various temperatures and pressures. The accuracy of the rate coefficients obtained was enhanced by in situ measurement of the concentrations of both HNO3 reactant and NO2 impurity. The rate coefficients show both temperature and pressure dependence with a rapid increase in k5 at low temperatures. The pressure dependence was weak at room temperature but increased significantly at low temperatures. The entire data set was combined with selected literature values of k5 and parameterised using a combination of pressure-dependent and -independent terms to give an expression that covers the relevant pressure and temperature range for the atmosphere. A global model, using the new parameterisation for k5 rather than those presently accepted, indicated small but significant latitude- and altitude-dependent changes in the HNO3 ∕ NOx ratio of between −6 and +6 %. Effective HNO3 absorption cross sections (184.95 and 213.86 nm, units of cm2 molecule−1) were obtained as part of this work: σ213.86  =  4.52−0.12+0.23  ×  10−19 and σ184.95  =  1.61−0.04+0.08  ×  10−17.

Kinetic Analysis of Complex Chemical Activation and Unimolecular Dissociation Reactions using QRRK Theory and the Modified Strong Collision Approximation

2000 ◽  
Vol 214 (11) ◽  
Author(s):  
A.Y. Chang ◽  
J.W. Bozzelli ◽  
A.M. Dean
Keyword(s):  
Chemical Activation ◽  
Peroxy Radical ◽  
Dissociation Rate ◽  
Rate Coefficients ◽  
Unimolecular Dissociation ◽  
Frequency Model ◽  
Dependent Rate ◽  
Vinyl Radical ◽  
Temperature And Pressure ◽  
Collision Approximation

A method to predict temperature and pressure-dependent rate coefficients for complex bimolecular chemical activation and unimolecular dissociation reactions is described. A three-frequency version of QRRK theory is developed and collisional stabilization is estimated using the modified strong-collision approximation. The methodology permits analysis of reaction systems with an arbitrary degree of complexity in terms of the number of isomer or product channels. Specification of both high and low pressure limits is also provided. The chemically activated reaction of vinyl radical with molecular oxygen is used to demonstrate the approach. Subsequent dissociation of the stabilized vinyl peroxy radical is used to illustrate prediction of dissociation rate coefficients. These calculations confirm earlier results that the vinoxy + O channel is dominant under combustion conditions. The results are also consistent with RRKM results using the same input conditions. This approach provides a means to provide reasonably accurate predictions of the rate coefficients that are required in many detailed mechanisms. The major advantage is the ability to provide reasonable estimates of rate coefficients for many complex systems where detailed information about the transition states is not available. It is also shown that a simpler 1-frequency model appears adequate for high temperature conditions.

scholarly journals Reactions of NO<sub>3</sub> with Aromatic Aldehydes: Gas Phase Kinetics and Insights into the Mechanism of the Reaction

2021 ◽  
Author(s):  
Yangang Ren ◽  
Li Zhou ◽  
Abdelwahid Mellouki ◽  
Véronique Daële ◽  
Mahmoud Idir ◽  
...  
Keyword(s):  
Gas Phase ◽  
Rate Coefficient ◽  
Theoretical Calculations ◽  
Aromatic Aldehydes ◽  
Reaction Pathways ◽  
Rate Coefficients ◽  
Gas Phase Kinetics ◽  
No3 Radical ◽  
Temperature And Pressure ◽  
Mechanism Of The Reaction

Abstract. Rate coefficients for the reaction of NO3 radicals with a series of aromatic aldehydes were measured in a 7300 liter simulation chamber at ambient temperature and pressure by relative and absolute methods. The rate coefficients for benzaldehyde (BA), ortho-tolualdehyde (O-TA), meta-tolualdehyde (M-TA), para-tolualdehyde (P-TA), 2,4-dimethyl benzaldehyde (2,4-DMBA), 2,5-dimethyl benzaldehyde (2,5-DMBA) and 3,5-dimethyl benzaldehyde (3,5-DMBA) were: k1 = 2.6 ± 0.3, k2 = 8.8 ± 0.8, k3 = 4.8 ± 0.5, k4 = 4.9 ± 0.5, k5 = 15.1 ± 1.4, k6 = 12.7 ± 1.2 and k7 = 6.2 ± 0.6, respectively, in the units of 10−15 cm3 molecule−1 s−1 at 298 ± 2 K. The rate coefficient k13 for the reaction of the NO3 radical with deuterated benzaldehyde (benzaldehyde-d1) was found to be half that of k1. The end product of the reaction with an excess of NOx was measured to be C6H5C(O)O2NO2. Theoretical calculations of aldehydic bond energies and reaction pathways indicate that NO3 radical reacts with aromatic aldehydes through the abstraction of aldehydic hydrogen atom. The atmospheric implications of the measured rate coefficients are briefly discussed.

scholarly journals Reactions of NO<sub>3</sub> with aromatic aldehydes: gas-phase kinetics and insights into the mechanism of the reaction

2021 ◽  
Vol 21 (17) ◽  
pp. 13537-13551
Author(s):  
Yangang Ren ◽  
Li Zhou ◽  
Abdelwahid Mellouki ◽  
Véronique Daële ◽  
Mahmoud Idir ◽  
...  
Keyword(s):  
Gas Phase ◽  
Rate Coefficient ◽  
Theoretical Calculations ◽  
Aromatic Aldehydes ◽  
Reaction Pathways ◽  
Rate Coefficients ◽  
Gas Phase Kinetics ◽  
No3 Radical ◽  
Temperature And Pressure ◽  
Mechanism Of The Reaction

Abstract. Rate coefficients for the reaction of NO3 radicals with a series of aromatic aldehydes were measured in a 7300 L simulation chamber at ambient temperature and pressure by relative and absolute methods. The rate coefficients for benzaldehyde (BA), ortho-tolualdehyde (O-TA), meta-tolualdehyde (M-TA), para-tolualdehyde (P-TA), 2,4-dimethyl benzaldehyde (2,4-DMBA), 2,5-dimethyl benzaldehyde (2,5-DMBA) and 3,5-dimethyl benzaldehyde (3,5-DMBA) were k1= 2.6 ± 0.3, k2= 8.7 ± 0.8, k3= 4.9 ± 0.5, k4= 4.9 ± 0.4, k5= 15.1 ± 1.3, k6= 12.8 ± 1.2 and k7= 6.2 ± 0.6, respectively, in the units of 10−15 cm3 molec.−1 s−1 at 298 ± 2 K. The rate coefficient k13 for the reaction of the NO3 radical with deuterated benzaldehyde (benzaldehyde-d1) was found to be half that of k1. The end product of the reaction in an excess of NO2 was measured to be C6H5C(O)O2NO2. Theoretical calculations of aldehydic bond energies and reaction pathways indicate that the NO3 radical reacts primarily with aromatic aldehydes through the abstraction of an aldehydic hydrogen atom. The atmospheric implications of the measured rate coefficients are briefly discussed.

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen

2015 ◽  
Vol 119 (28) ◽  
pp. 7766-7779 ◽  
Author(s):  
C. Franklin Goldsmith ◽  
Lawrence B. Harding ◽  
Yuri Georgievskii ◽  
James A. Miller ◽  
Stephen J. Klippenstein
Keyword(s):  
Molecular Oxygen ◽  
Rate Coefficients ◽  
Dependent Rate ◽  
Vinyl Radical ◽  
Temperature And Pressure

Temperature and Pressure Dependent Rate Coefficients for the Reaction of Ketene with Hydroxyl Radical

2019 ◽  
Vol 123 (13) ◽  
pp. 2483-2496 ◽  
Author(s):  
Boyang Xu ◽  
Julian Garrec ◽  
André Nicolle ◽  
Mickaël Matrat ◽  
Laurent Catoire
Keyword(s):  
Hydroxyl Radical ◽  
Rate Coefficients ◽  
Dependent Rate ◽  
Temperature And Pressure
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