A MOLECULAR UNDERSTANDING OF TRANSPORT FUELS TO DRIVE CLEAN AND EFFICIENT COMBUSTION
Grant number: DP130100862 | Funding period: 2013 - 2015
A molecular understanding of hydrocarbon combustion remains incomplete and this inhibits the deployment of alternative fuels and clean/efficient engine technologies. This project will develop the chemistry that will enable accurate combustion models to accelerate developments towards clean and efficient fuels for the twenty-first century.
Related publications (14)
Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways
Sui So, Uta Wille, Gabriel da Silva
The ground-state rearrangement and decomposition of methyl vinyl ketone (MVK) and methacrolein (MACR) has been investigated using ..
Highly efficient gas-phase reactivity of protonated pyridine radicals with propene
Cameron C Bright, Matthew B Prendergast, Patrick D Kelly, James P Bezzina, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt
Small nitrogen containing heteroaromatics are fundamental building blocks for many biological molecules, including the DNA nucleot..
Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: a combined neutral and distonic radical study
Matthew B Prendergast, Benjamin B Kirk, John D Savee, David L Osborn, Craig A Taatjes, Kye-Simeon Masters, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt
Gas-phase product detection studies of o-hydroxyphenyl radical and O2 are reported at 373, 500, and 600 K, at 4 Torr (533.3 Pa), u..
Experimental and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric Amides with OH Radicals: Kinetics, Products, and Mechanisms
Nadine Borduas, Gabriel da Silva, Jennifer G Murphy, Jonathan PD Abbatt
Atmospheric amides have primary and secondary sources and are present in ambient air at low pptv levels. To better assess the fate..
Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts
Catherine CR Sutton, Gabriel da Silva, George V Franks
A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be u..
Direct versus Water-Mediated Protodecarboxylation of Acetic Acid Catalyzed by Group 10 Carboxylates, [(phen)M(O2CCH3)]( )
Matthew Woolley, George N Khairallah, Gabriel da Silva, Paul S Donnelly, Richard AJ O'Hair
The gas-phase protodecarboxylation of acetic acid catalyzed by group 10 metal complexes was examined using a combination of multis..
Reaction of Benzene with Atomic Carbon: Pathways to Fulvenallene and the Fulvenallenyl Radical in Extraterrestrial Atmospheres and the Interstellar Medium
Gabriel da Silva
The reaction of benzene with ground-state atomic carbon, C((3)P), has been investigated using the G3X-K composite quantum chemical..
Isomer-Specific Product Detection of Gas-Phase Xylyl Radical Rearrangement and Decomposition Using VUV Synchrotron Photoionization
Patrick Hemberger, Adam J Trevitt, Thomas Gerber, Edward Ross, Gabriel da Silva
Xylyl radicals are intermediates in combustion processes since their parent molecules, xylenes, are present as fuel additives. In ..
Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical
Sui So, Benjamin B Kirk, Adam J Trevitt, Uta Wille, Stephen J Blanksby, Gabriel da Silva
β-Hydroxyperoxyl radicals are formed during atmospheric oxidation of unsaturated volatile organic compounds such as isoprene. They..
Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation
Patrick Hemberger, Adam J Trevitt, Edward Ross, Gabriel da Silva
Xylyl (methylbenzyl) radicals are important combustion intermediates, formed in the pyrolysis and oxidation of xylenes and other s..