Browsing College of Science by Author "Simmie, John M."
Now showing items 1-6 of 6
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Chemical kinetics of hydrogen atom abstraction from allylic sites by 3O2; Implications for combustion modelling and simulation
Zhou, Chong-Wen; Simmie, John M.; Somers, Kieran; Goldsmith, C. Franklin; Curran, Henry J. (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 ... -
Crystallization of organic salts from the gas phase: When does proton transfer take place?
O’Malley, Ciarán; Erxleben, Andrea; McArdle, Patrick; Simmie, John M. (American Chemical Society, 2020-12-13)Salt formation with proton transfer is observed in crystals grown by cosublimation of the salt coformers. Diflunisal salts were obtained with 4-[3-(pyridin-4-yl)propyl]pyridine, piperazine, and 4-dimethylaminopyridine. ... -
An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene
Darcy, Daniel; Mehl, Marco; Simmie, John M.; Würmel, Judith; Westbrook, Charles K.; Pitz, William J. (Elsevier ScienceDirect, 2012-07-11)Alkyl aromatics are an important chemical class in gasoline, jet and diesel fuels. In the present work, an n-propylbenzene and n-heptane mixture is studied as a possible surrogate for large alkyl benzenes contained in ... -
Modeling nitrogen species as pollutants: thermochemical influences
Bugler, John; Somers, Kieran P.; Simmie, John M.; Guthe, Felix; Curran, Henry J. (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 ... -
The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
Somers, Kieran P.; Simmie, John M.; Metcalfe, Wayne K.; Curran, Henry J. (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 ... -
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
Zhou, Chong-Wen; Simmie, John M.; Pitz, William J.; Curran, Henry J. (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 ...