Expired Project

BurnQuest: Towards a World Class Combustion Chemistry Centre

Project details

Project title: BurnQuest: Towards a World Class Combustion Chemistry Centre
Project code: ngche005b
Project class: B

Start date: Thursday 14 February 2008
End date: Thursday 1 April 2010

Full National Service

National Capability Service

People

Project PI: Prof. John Simmie
Number of users: 2-5
Registered users: 7

Resulting publications

• Ketene Thermochemistry
• Thermochemistry of methyl and ethyl nitro, RNO₂, and nitrite, RONO, organic compounds
• Thermochemistry for enthalpies and reaction paths of nitrous acid isomers
• Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for C_nH_2n+2 where n = 2 → 4
• Enthalpies of Formation and Bond Dissociation Energies of Lower Alkyl Hydroperoxides and Related Hydroperoxy and Alkoxy Radicals
• Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach
• Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate
• An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3−x(CH3)x, x = 0–2, by ˙OH; mechanism and kinetics
• Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates
• Bio-butanol: Combustion properties and detailed chemical kinetic model
• Barrier heights for H-atom abstraction by HȮ2 from n-butanol—A simple yet exacting test for model chemistries?
• The Unimolecular Decomposition and H Abstraction Reactions by HO and HO2 from n-Butanol, Computational Methods in Science and Engineering, Advances in Computational Science
• Energy Barriers for the Addition of H, H3, and 2H5 to CH2═CHX [X = H, CH3, OH] and for H-Atom Addition to RCH═O [R = H, CH3, 2H5, n-C3H7]: Implications for the Gas-Phase Chemistry of Enols
• The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol
• Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known?

Allocated resources