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The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
(Royal Society of Chemistry, 2014-01-27)
Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion ...
Chemical kinetics of hydrogen atom abstraction from allylic sites by 3O2; Implications for combustion modelling and simulation
(American Chemical Society, 2017-02-14)
ABSTRACT: Hydrogen atom abstraction from allylic C−H bonds by molecular
oxygen plays a very important role in determining the reactivity of fuel molecules
having allylic hydrogen atoms. Rate constants for hydrogen atom ...
Modeling nitrogen species as pollutants: thermochemical influences
(American Chemical Society, 2016-08-22)
To simulate emissions of nitrogen-containing compounds in practical combustion environments, it is necessary to have accurate values for their thermochemical parameters, as well as accurate kinetic values to describe the ...
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
(American Chemical Society, 2016-08-25)
Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. Calculated thermodynamic and kinetic data are presented for the first ...