Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation

2020 ◽  
Vol 22 (36) ◽  
pp. 20368-20387
Author(s):  
Luna Pratali Maffei ◽  
Tiziano Faravelli ◽  
Carlo Cavallotti ◽  
Matteo Pelucchi
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Aromatic Hydrocarbons ◽  
Combustion Kinetics ◽  
Surrogate Fuels ◽  
Elimination Reactions ◽  
Kinetics Of

Systematic theoretical investigation of ipso substitution by H on mono-aromatic hydrocarbons (MAHs), bio-oils components relevant to the pyrolysis and combustion kinetics of MAHs for the prediction of PAHs growth and surrogate fuels formulation.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Determining the mass-related reaction effectiveness factor of large, nonspherical fuel particles for bridging between intrinsic and apparent combustion kinetics

2019 ◽  
Vol 141 (2) ◽  
pp. 797-806 ◽  
Author(s):  
Tibor Szűcs ◽  
Pal Szentannai
Keyword(s):  
Combustion Process ◽  
Effectiveness Factor ◽  
Cfd Modeling ◽  
Combustion Kinetics ◽  
Kinetic Measurements ◽  
Environmental Requirements ◽  
Fuel Particles ◽  
Related Reaction ◽  
Kinetics Of ◽  
Internal Pore

AbstractThe utilization of challenging solid fuels in the energy industry is urged by environmental requirements. The combustion kinetics of these fuel particles differs markedly from that of pulverized coal, mainly because of their larger sizes, irregular (nonspherical) shapes, and versatile internal pore structures. Although the intrinsic reaction kinetic measurements on very small amounts of finely ground samples of these particles are mostly available, a bridge toward their apparent reaction modeling is not evident. In this study, a method is introduced to build this bridge, the goodness of which was proved on the example of an industrially relevant biofuel. To do this, the results of a macroscopic combustion measurement with real samples in a well-modelable environment have to be used, and for considering some not negligible effects, 3D CFD modeling of the experimental environment is also to be applied. The outcome is the mass-related reaction effectiveness factor as a function of the rate of conversion. This variable can be considered as the active fraction of the entire particle mass on its periphery, and it can be used as the crucial element in modeling the combustion process of the same particle under other circumstances by including the actual boundary conditions. Another advantage of this method is its covering inherently the entire combustion process (water and volatile release, and char combustion) and also its applicability for reactors utilizing bigger particles like fluidized bed combustors.

Combustion kinetics of swine manure and algal solids

2015 ◽  
Vol 123 (1) ◽  
pp. 687-696 ◽  
Author(s):  
Mahmoud A. Sharara ◽  
Sammy S. Sadaka ◽  
Thomas A. Costello ◽  
Karl VanDevender ◽  
Julie Carrier ◽  
...  
Keyword(s):  
Swine Manure ◽  
Combustion Kinetics ◽  
Kinetics Of

scholarly journals The combustion of aromatic and alicyclic hydrocarbons. II. The ignition of aromatic hydrocarbons at high temperatures

1939 ◽  
Vol 171 (946) ◽  
pp. 421-433 ◽  
Keyword(s):  
High Temperatures ◽  
Aromatic Hydrocarbons ◽  
Isothermal Oxidation ◽  
Present Communication ◽  
Temperature Range ◽  
Benzene Toluene ◽  
The Subject ◽  
Kinetics Of

In the first paper of this series (Burgoyne 1937) the kinetics of the isothermal oxidation above 400° C of several aromatic hydrocarbons was studied. The present communication extends this work to include the phenomena of ignition in the same temperature range, whilst the corresponding reactions below 400° C form the subject of further investigations now in progress. The hydrocarbons at present under consideration are benzene, toluene, ethylbenzene, n -propylbenzene, o-, m - and p -xylenes and mesitylene.

Oxidation kinetics of polycyclic aromatic hydrocarbons by permanganate

Chemosphere ◽  
2010 ◽  
Vol 79 (6) ◽  
pp. 628-636 ◽  
Author(s):  
Steven P. Forsey ◽  
Neil R. Thomson ◽  
James F. Barker
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Oxidation Kinetics ◽  
Polycyclic Aromatic ◽  
Kinetics Of
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