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Authors: Abbasi, Mehdi
Slavinskaya, Nadezda
Riedel, Uwe
Title: Low temperature oxidation of cyclohexane: uncertainty of important thermo-chemical properties
Issue Date: 2018 Zeitschriftenartikel 263-275 Eurasian chemico-technological journal 20 (2018), S. 263-275
ISSN: 2522-4867
Abstract: The study of the standard formation enthalpy, entropy, and heat capacity for key species relevant to the low-temperature combustion of cyclohexane has been performed by applying the group additivity method of Benson. The properties of 18 Benson groups (8 of them for the first time), and 10 ring correction factors for cyclic species were estimated through different empirical and semi-empirical methods. The method validation proceeded through comparison of predicted values for certain number of newly estimated groups and available literature data derived from quantum chemistry estimations. Further validations of the estimated properties of groups have been provided by comparing estimated properties of test species with data in literature and kinetic databases. Also the standard deviation between prediction and reported values has been evaluated for each validation case. A similar approach has been applied for validation of the estimated ring correction groups. For selected well-studied cyclic molecules the predicted values and the literature data have been compared with each other, and the standard deviations have been also reported. The evaluated properties of the cyclohexane relevant species were also compared with similar ones available in other kinetic models and in databases. At the end the estimated properties have been presented in a tabulated form of NASA polynomial coefficients with extrapolation up to 3500 K.
Appears in Collections:06 Fakultät Luft- und Raumfahrttechnik und Geodäsie

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