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  • 1
    Digitale Medien
    Digitale Medien
    A theoretical analysis of the reaction between hydrogen atoms and isocyanic acid (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 24 (1992), S. 421-432 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions, and Over the entire temperature range considered, 300 K 〈 T 〈 3300 K, reaction (2) is the dominant product channel. The theoretical predictions are in excellent agreement with the experimental results available for k2 and k-1, the rate coefficient for the reverse of reaction (1). Modified Arrhenius expressions are given for k1, k-1, and k2. In addition, we identify and discuss a weakness in utilizing a Hartree-Fock normal-mode analysis in the prediction of k2. The present result for k2 is much smaller than that used in the initial modeling of the RAPRENOx process. The implications of this are discussed.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/kin.550240503
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  • 2
    Digitale Medien
    Digitale Medien
    The reaction of ammonia with nitrogen dioxide in a flow reactor: Implications for the NH2 + NO2 reaction (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 27 (1995), S. 1207-1220 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The NH3/NO2 system has been investigated experimentally in an isothermal flow reactor in the temperature range 850-1350 K. The experimental data were interpreted in terms of a detailed reaction mechanism. The flow reactor results, supported by a theoretical analysis of the NH2—NO2 complex, suggest that the NH2 + NO2 reaction has two major product channels, both proceeding without activation barriers: Our findings indicate that the N2O + H2O channel is dominant at low temperatures while H2NO + NO dominates at high temperatures. The rate constant for reaction (R21) is estimated to be 3.5 · 1012 cm3/mol-s in the temperature range studied with an uncertainty of a factor of 3. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/kin.550271207
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  • 3
    Digitale Medien
    Digitale Medien
    An exploratory investigation of the use of alkali metals in nitrous oxide control (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 28 (1996), S. 217-234 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using chemical kinetic modeling, we have investigated the feasibility of using sodium hydroxide (a representative alkali-metal compound) to control nitrous oxide emissions from combustion sources. The key reaction is \documentclass{article}\pagestyle{empty}\begin{document}$${\rm N}_a {\rm + N}_{2} {\rm O } \leftrightarrow {\rm NaO + N}_{2}$$\end{document} where the sodium atom is produced by the reaction \documentclass{article}\pagestyle{empty}\begin{document}$${\rm NaOH + H } \leftrightarrow {\rm Na + H}_{2} {\rm O}$$\end{document} when small amounts of fuel are added to lean combustion products. Because sodium hydroxide is regenerated by \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm NaO + H}_{2} {\rm O } \leftrightarrow {\rm NaOH + OH} $$\end{document} one sodium atom is potentially capable of destroying several N2O molecules. The mechanism is discussed in detail. Moreover, we have studied the possibility of using NaOH in conjunction with RAPRENOX (cyanuric acid injection) to control NO x emissions without producing N2O as a by-product. The results are discussed at length. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/kin.7
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  • 4
    Digitale Medien
    Digitale Medien
    Prompt NO: Theoretical prediction of the high-temperature rate coefficient for CH + N2 → HCN + N (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 29 (1997), S. 253-259 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: With potential-energy-surface parameters provided by Walch's calculations of the reaction path, we have calculated the thermal rate coefficient for the reaction, \documentclass{article}\pagestyle{empty}\begin{document}$$ CH+N_2 \longleftrightarrow HCN + N.\eqno(R1) $$\end{document} The theory employed assumes that the change in the reaction of the electron spin has little or no effect on the rate coefficient. The resulting expression for k1, \documentclass{article}\pagestyle{empty}\begin{document}$$ k_1 = 3.68 \times 10^7 {\rm T}^{{\rm 1}{\rm .42}} \exp ({{ - 20723} \mathord{\left/ {\vphantom {{ - 20723} {{\rm RT}}}} \right. \kern-\nulldelimiterspace} {{\rm RT}}}){{{\rm cm}^{\rm 3} } \mathord{\left/ {\vphantom {{{\rm cm}^{\rm 3} } {{\rm mole} - \sec }}} \right. \kern-\nulldelimiterspace} {{\rm mole} - \sec }} $$\end{document} in the temperature range, 1000 K ≤ T ≤ 4000 K, is in remarkably good agreement with the limited amount of experimental data available, suggesting that the assumption is valid. The origins of the “prompt-NO” phenomenon, our analysis of reaction (RI), and comparison of the results with experiment are all discussed in detail. © 1997 John Wiley & Sons, Inc. Int J Chem Kinet 29: 253-259, 1997.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    Kinetic modeling of the reduction of nitric oxide in combustion products by isocyanic acid (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 23 (1991), S. 289-313 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The RAPRENOx process for NO reduction in combustion products involves reaction of nitric oxide with isocyanic acid. We have developed a mechanism for the gas-phase reaction of isocyanic acid with nitric oxide in the presence of various amounts of O2, H2O, and CO. Kinetics calculations using the mechanism are compared with the experimental data of Siebers and Caton, and the model reproduces all trends of these data. Sensitivity and rate-of-production analyses show that the reactions of HNCO with OH, O, and H play a major role in the NO-removal process and that NO removal occurs primarily by reaction of NO with NCO to form N2O, which subsequently reacts slowly to form N2. The overall reaction is critically dependent on production of radicals. When O2, H2O, and CO are present, the radicals are supplied by the moist-CO chain branching sequence. When any of these species is absent, radicals must be supplied by other reactions, principally the N2O decomposition reaction and the reaction of the NH2 radical with NO.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/kin.550230403
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  • 6
    Digitale Medien
    Digitale Medien
    Quantifying the non-RRKM effect in the H + O2 ⇄ OH + O reaction (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 29 (1997), S. 275-287 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In the present investigation the non-RRKM behavior in the title reaction is quantified in two different ways: (1) Quasiclassical trajectory calculations of the thermal rate coefficient are compared with results from a microcanonical variational transition-state theory/RRKM model. Results on both the Varandas DMBE IV and Melius-Blint potentials indicate that the non-RRKM behavior acts to reduce the thermal rate coefficient by about a factor of two, independent of temperature from 250 K to 5500 K. The QCT thermal rate coefficients on the two potentials are in remarkably good agreement with experiment and with each other over the entire temperature range. (2) The non-RRKM behavior as a classical phenomenon is demonstrated and quantified on both potentials by a direct test of the fundamental assumption. Complex-forming classical trajectories, started as either O + OH or H + O2, are shown preferentially to return to the region of configuration space from which they were started. This test is discussed in detail in the text. The transition of the non-RRKM behavior from classical to quantum mechanics is also discussed. © 1997 John Wiley & Sons, Inc. Int J Chem Kinet 29: 275-287, 1997.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    The CH3+NO rate coefficient at high temperatures: Theoretical analysis and comparison with experiment (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 30 (1998), S. 223-228 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using stationary-point information from a BAC-MP4 potential-energy surface and statistical-dynamical methods, we have calculated the total rate coefficient for the two-channel reaction,\documentclass{article}\pagestyle{empty}\begin{document}$ CH3+NO\rightarrow HCN+H2O\quad (R1) $\end{document}\documentclass{article}\pagestyle{empty}\begin{document}$ \rightarrow H2CN+OH,\quad (R2) $\end{document}in the temperature range 1000 K≥T≥2500 K. The result obtained,\documentclass{article}\pagestyle{empty}\begin{document}$ kT=3.0 \times 10-1T3.52exp(-3950/RT) cm3/mole s, $\end{document}is in excellent agreement with recent shock-tube measurements of kT by Braun-Unkhoff, et al. and Hennig and Wagner. Qualitative considerations suggest that the radical channel (R2) is dominant in this temperature range. The analysis and the results are discussed in some detail. © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 223-228, 1998.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    Modeling the thermal DENOx process in flow reactors. Surface effects and Nitrous Oxide formation (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 26 (1994), S. 421-436 
    Details
    ISSN: 0538-8066
    Schlagwort(e): Chemistry ; Physical Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We have investigated the impact of surface reactions such as NH3 decomposition and radical adsorption on quartz flow reactor data for Thermal DeNOx using a model that accounts for surface chemistry as well as molecular transport. Our calculations support experimental observations that surface effects are not important for experiments carried out in low surface to volume quartz reactors. The reaction mechanism for Thermal DeNOx has been revised in order to reflect recent experimental results. Among the important changes are a smaller chain branching ratio for the NH2 + NO reaction and a shorter NNH lifetime than previously used in modeling. The revised mechanism has been tested against a range of experimental flow reactor data for Thermal DeNOx with reasonable results. The formation of N2O in Thermal DeNOx has been modelled and calculations show good agreement with experimental data. The important reactions in formation and destruction of N2O have been identified. Our calculations indicate that N2O is formed primarily from the reaction between NH and NO, even though the NH2 + NO2 reaction possibly contributes at lower temperatures. At higher temperatures N2O concentrations are limited by thermal dissociation of N2O and by reaction with radicals, primarily OH. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/kin.550260405
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