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- W1966340242 abstract "Modeling calculations have been performed to illustrate the effect of using five commonly accepted data bases of thermochemical properties on predictions of temporal species profiles. The thermochemical properties are those used for the determination of equilibrium constants employed in the calculation of reverse rate coefficients for a chemical mechanism where forward rate coefficients are specified. The modeling study was performed for hydrogen/oxygen/argon/nitrogen-comoound mixtures where the nitrogen compound was either NO or NH3. The mixtures reacted isothermally at 1600 K and isobarically at 1 atmosphere, and a single kinetic mechanism for which forward rate coefficients were specified was used throughout. Mixtures of equivalence ratios of 0.625, 1.0, and 1.6 were considered. Modifications in sources of thermodynamic data have been substantial since 1971 for some species. Among the data bases, thermochemical properties varied greatly for the species NH, NH2, NNH, and HO2, and those for other species important in the mechanism had variations of less than 10%. The thermochemical property variations among the data bases in NH, NH2, and NNH have substantial effects upon the temporal species profiles for nitrogenous species. Although this result is not surprising, unfortunately, it is often overlooked when modeling results are compared. This effect is most pronounced for rich combustion, and varies directly with equivalence ratio. Use of different data bases had little effect on the H/O species profiles. Radical species profiles (with the exception of HO2) tend to be influenced strongly by their own thermochemical properties. Computed profiles also were shown to be independent of algorithm (HCT or CHEMKIN) and thermodynamic property fitting procedure between 1000 and 2000 K." @default.
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- W1966340242 date "1989-12-01" @default.
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- W1966340242 title "The importance of thermodynamics to the modeling of nitrogen combustion chemistry" @default.
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- W1966340242 doi "https://doi.org/10.1016/0010-2180(89)90024-2" @default.
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