Toluene Primary Reference Fuel (TPRF) + Alcohols mechanism (Version 2003, March 2020)

 

Kinetic mechanism (254 species, 7568 reactions)

Thermodynamics

Transport properties

List of species

 

How to cite it

Pelucchi, M., Cavallotti, Faravelli, T., Klippenstein, S.J., H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation, Physical Chemistry Chemical Physics, 20, pp. 10607-10627 (2018), DOI: 10.1039/C7CP07779C

Ranzi, E., Frassoldati, A., Stagni, A., Pelucchi, M., Cuoci, A., Faravelli, T., Reduced kinetic schemes of complex reaction systems: Fossil and biomass-derived transportation fuels (2014) International Journal of Chemical Kinetics, 46 (9), pp. 512-542, DOI: 10.1002/kin.20867

Pelucchi, M., Bissoli, M., Cavallotti, C., Cuoci, A., Faravelli, T., Frassoldati, A., Ranzi, E., Stagni, A.Improved Kinetic Model of the Low-Temperature Oxidation of n-Heptane, Energy Fuels, 28(11), pp. 7178-7193 (2014), DOI: 10.1021/ef501483f

Pelucchi, M., Cavallotti, C., Ranzi, E., Frassoldati, A., Faravelli, T., Relative Reactivity of Oxygenated Fuels: Alcohols, Aldehydes, Ketones, and Methyl Esters, Energy & Fuels, 30(10), pp. 8665-8679 (2016), DOI: 10.1021/acs.energyfuels.6b01171

 

References for alcohols

Metcalfe, Wayne K., et al. "A hierarchical and comparative kinetic modeling study of C1− C2 hydrocarbon and oxygenated fuels." International Journal of Chemical Kinetics 45.10 (2013): 638-675

Frassoldati, Alessio, et al. "An experimental and kinetic modeling study of n-propanol and iso-propanol combustion." Combustion and Flame 157.1 (2010): 2-16.

Pelucchi, Matteo, et al. “Combustion of linear alcohols in rapid compression machine and jet stirred reactors: an experimental and kinetic modelling study.” in preparation

Grana, Roberto, et al. "An experimental and kinetic modeling study of combustion of isomers of butanol." Combustion and Flame 157.11 (2010): 2137-2154.

Pelucchi, Matteo, et al. "Relative reactivity of oxygenated fuels: alcohols, aldehydes, ketones, and methyl esters." Energy & Fuels 30.10 (2016): 8665-8679.

Pelucchi, Matteo, et al. “Combustion of linear alcohols in rapid compression machine and jet stirred reactors: an experimental and kinetic modelling study.”, In preparation

Nativel, D., et al. "Laminar flame speeds of pentanol isomers: An experimental and modeling study." Combustion and Flame 166 (2016): 1-18.

Pelucchi, Matteo, et al. “Combustion of linear alcohols in rapid compression machine and jet stirred reactors: an experimental and kinetic modelling study” In preparation

 

Try the OpenSMOKE++ Suite

Do you need to simulate ideal reactors or laminar 1D flames? Why do not try the OpenSMOKE++ Suite from CRECK Modeling Lab? The OpenSMOKE++ Suite is a collection of standard solvers for modeling the typical systems of interest in developing and testing detailed kinetic mechanisms (including thousands of species and reactions).

Read more...