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##### References 21 publications
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“…Lennard-Jones parameters for n-hexane have been reported by Jasper and Miller [43], which are σ = 4.37 Å and ε = 201 cm -1 in a bath gas of N 2 . The branching ratio of hydrogen abstraction from different sites of the fuel by the radical pool has a significant effect within both the low-and high-temperature regimes since this branching ratio determines the ratio of formation of the different fuel-derived radicals.…”
Section: High Temperature Mechanismmentioning
confidence: 80%
“…Lennard-Jones parameters for n-hexane have been reported by Jasper and Miller [43], which are σ = 4.37 Å and ε = 201 cm -1 in a bath gas of N 2 . The branching ratio of hydrogen abstraction from different sites of the fuel by the radical pool has a significant effect within both the low-and high-temperature regimes since this branching ratio determines the ratio of formation of the different fuel-derived radicals.…”
Section: High Temperature Mechanismmentioning
confidence: 80%
“…CH 2 radical were determined empirically from the correlations of Kee et al [66], where the critical constants of DME [67] were employed to calculate σ = 4.71Å and ε/k B = 296.6 K. For the RȮ 2 anḋ O 2 QOOH radicals, the Lennard-Jones parameters used by Franklin Goldsmith et al [65] were adopted. All computations were carried out in an N 2 bath gas with Lennard-Jones parameters of σ = 3.681Å ε/k B = 67.89 K used as in the study of Jasper and Miller [68].…”
Section: Low Temperature Oxidation Mechanismmentioning
confidence: 99%
“…Lennard-Jones parameters for the reactants are estimated to be the same as those for n -heptane, both containing seven "heavy" (nonhydrogen) atoms. Values for these parameters have been adopted from the work of Jasper and Miller [34] , σ = 4.42 Å , ε/k B = 306.39 K. All calculations have been performed with N 2 as the bath gas, with Lennard-Jones parameters for N 2 the same as those used by Jasper and Miller, σ = 3.68 Å , ε/k B = 67.89 K. The resulting rate coefficients were fitted to a modified Arrhenius form, A T n exp(-E a /RT ), in the temperature range 500-1100 K, in 100 K increments. This shortened temperature range was selected as it comfortably covers conditions where these reactions play an important role in model predictions, and also it reduces errors in fitting, resulting in a maximum deviation of 10% from the numerical data.…”
Section: Qrrk/msc Analysesmentioning
confidence: 99%