A theoretical study of the mechanism of the atmospherically relevant reaction of chlorine atoms with methyl nitrate, and calculation of the reaction rate coefficients at temperatures relevant to the troposphere

2015 ◽  
Vol 17 (11) ◽  
pp. 7463-7476 ◽  
Author(s):  
Maggie Ng ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Reaction Rate ◽  
Theoretical Study ◽  
Rate Coefficients ◽  
Chlorine Atoms ◽  
Methyl Nitrate ◽  
First Time ◽  
Atmospherically Relevant

Computed rate coefficients of the atmospherically important Cl + CH3ONO2 → HCl + CH2ONO2 reaction reported for the first time.

scholarly journals NO<sub>3</sub> chemistry of wildfire emissions: a kinetic study of the gas-phase reactions of furans with the NO<sub>3</sub> radical

2021 ◽  
Author(s):  
Mike J. Newland ◽  
Yangang Ren ◽  
Max R. McGillen ◽  
Lisa Michelat ◽  
Véronique Daële ◽  
...  
Keyword(s):  
Biomass Burning ◽  
Reaction Rate ◽  
Relative Rate ◽  
Rate Coefficients ◽  
Nitrate Radical ◽  
Gas Phase Reactions ◽  
Removal Process ◽  
Order Of Magnitude ◽  
First Time ◽  
Substituted Furans

Abstract. Furans are emitted to the atmosphere during biomass burning from the pyrolysis of cellulose. They are one of the major contributing VOC classes to OH and NO3 reactivity in biomass burning plumes. The major removal process of furans from the atmosphere at night is reaction with the nitrate radical, NO3. Here we report a series of relative rate experiments in the 7300 L indoor simulation chamber at CNRS-ICARE, Orléans, using a number of different reference compounds to determine NO3 reaction rate coefficients for four furans, two furanones, and pyrrole. In the case of the two furanones, this is the first time that NO3 rate coefficients have been reported. The recommended values (cm3 molecule−1 s−1) are: furan (1.50 ± 0.23) × 10−12, 2-methylfuran (2.37 ± 0.55) × 10−11, 2,5-dimethylfuran (1.10 ± 0.33) × 10−10, furan-2-aldehyde (9.28 ± 2.3) × 10−14, 5-methyl-2(3H)-furanone (3.00 ± 0.45) × 10−12, 2(5H)-furanone < 1.410−16, and pyrrole (7.35 ± 2.06) × 10−11. The furan-2-aldehyde + NO3 reaction rate is found to be an order of magnitude lower than previously reported. We also recommend a faster rate for the α-terpinene+NO3 reaction ((2.70 ± 0.81) × 10−10 cm3 s−1). These experiments show that for furan, alkyl substituted furans, 5-methyl-2(3H)-furanone, and pyrrole, reaction with NO3 will be the dominant removal process at night, and may also contribute during the day. For 2(5H)-furanone, reaction with NO3 is not an important atmospheric sink.

scholarly journals Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

2021 ◽  
Vol 23 (4) ◽  
pp. 2605-2621
Author(s):  
M. Goussougli ◽  
B. Sirjean ◽  
P.-A. Glaude ◽  
R. Fournet
Keyword(s):  
Thermal Decomposition ◽  
Theoretical Study ◽  
First Time

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

The kinetics of the decarboxylation of β-resorcylic acid in catechol

1976 ◽  
Vol 29 (2) ◽  
pp. 443 ◽  
Author(s):  
MA Haleem ◽  
MA Hakeem
Keyword(s):  
Rate Equation ◽  
Kinetic Data ◽  
Reaction Rate ◽  
Complex Mechanism ◽  
First Order ◽  
Absolute Reaction Rate ◽  
First Time ◽  
Kinetics Of ◽  
Absolute Reaction ◽  
Reaction Rate Equation

Kinetic data are reported for the decarboxylation of β-resorcylic acid in resorcinol and catechol for the first time. The reaction is first order. The observation supports the view that the decomposition proceeds through an intermediate complex mechanism. The parameters of the absolute reaction rate equation are calculated.

scholarly journals Asymptotic Behavior of a Viscoelastic Fluid in a Closed Loop Thermosyphon: Physical Derivation, Asymptotic Analysis, and Numerical Experiments

2013 ◽  
Vol 2013 ◽  
pp. 1-20 ◽  
Author(s):  
Justine Yasappan ◽  
Ángela Jiménez-Casas ◽  
Mario Castro
Keyword(s):  
Asymptotic Behavior ◽  
Viscoelastic Fluid ◽  
Closed Loop ◽  
Theoretical Study ◽  
Equations Of Motion ◽  
Asymptotic Properties ◽  
Inertial Manifold ◽  
Thermal Gradients ◽  
External Temperature ◽  
First Time

Fluids subject to thermal gradients produce complex behaviors that arise from the competition with gravitational effects. Although such sort of systems have been widely studied in the literature for simple (Newtonian) fluids, the behavior of viscoelastic fluids has not been explored thus far. We present a theoretical study of the dynamics of a Maxwell viscoelastic fluid in a closed-loop thermosyphon. This sort of fluid presents elastic-like behavior and memory effects. We study the asymptotic properties of the fluid inside the thermosyphon and the exact equations of motion in the inertial manifold that characterizes the asymptotic behavior. We derive, for the first time, the mathematical derivations of the motion of a viscoelastic fluid in the interior of a closed-loop thermosyphon under the effects of natural convection and a given external temperature gradient.

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

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