Kinetic study of the reaction of hydrogen atoms with hydrogen chloride

Ambidge, Peter F.; Bradley, J. N.; Whytock, D. A.

doi:10.1039/f19767202143

Cited by 24 publications

(21 citation statements)

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“…Now we consider the real HCl reaction (40). For the simulation, we used the information from [43][44][45]: the equilibrium point was c eq = (0.198, 0.004, 0.1995, 0.001, 0.6) and the reaction rate constants of the direct reactions were k + = (10 16 , 10 16 , 1.7 × 10 11 , 1.59 × 10 8 ). This reaction system is very stiff and the equilibrium point is almost on the edge between the vertices (0, 0, 0, 0, 1) and (0.5, 0, 0.5, 0, 0).…”

Section: Discussionmentioning

confidence: 99%

“…In this subsection we consider the reaction of hydrogen chloride (

) production [ 43 , 44 , 45 ]. This reaction mechanism includes five substances

and four reactions

…”

Section: Case Studiesmentioning

confidence: 99%

“…Now we consider the real

reaction ( 40 ). For the simulation, we used the information from [ 43 , 44 , 45 ]: the equilibrium point was

and the reaction rate constants of the direct reactions were

. This reaction system is very stiff and the equilibrium point is almost on the edge between the vertices

and

.…”

Section: Case Studiesmentioning

confidence: 99%

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Universal Gorban’s Entropies: Geometric Case Study

Mirkes

2020

Entropy

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Recently, A.N. Gorban presented a rich family of universal Lyapunov functions for any linear or non-linear reaction network with detailed or complex balance. Two main elements of the construction algorithm are partial equilibria of reactions and convex envelopes of families of functions. These new functions aimed to resolve “the mystery” about the difference between the rich family of Lyapunov functions (f-divergences) for linear kinetics and a limited collection of Lyapunov functions for non-linear networks in thermodynamic conditions. The lack of examples did not allow to evaluate the difference between Gorban’s entropies and the classical Boltzmann–Gibbs–Shannon entropy despite obvious difference in their construction. In this paper, Gorban’s results are briefly reviewed, and these functions are analysed and compared for several mechanisms of chemical reactions. The level sets and dynamics along the kinetic trajectories are analysed. The most pronounced difference between the new and classical thermodynamic Lyapunov functions was found far from the partial equilibria, whereas when some fast elementary reactions became close to equilibrium then this difference decreased and vanished in partial equilibria.

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Section: Discussionmentioning

confidence: 99%

“…In this subsection we consider the reaction of hydrogen chloride (

) production [ 43 , 44 , 45 ]. This reaction mechanism includes five substances

and four reactions

…”

Section: Case Studiesmentioning

confidence: 99%

See 1 more Smart Citation

Universal Gorban’s Entropies: Geometric Case Study

Mirkes

2020

Entropy

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“…Ambidge and co-workers [16,17] have also studied the H + HC1 reaction and concluded that the rate is approximately doubled by heterogeneous effects. They note a difficulty in detecting the atomic chlorine product, and a low consumption of HC1.…”

Section: C1-hcl Wallmentioning

confidence: 98%

Chlorine atom and ClO wall reaction products

Martin

Wren

Wun

1979

Int J of Chemical Kinetics

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The products of the heterogeneous reactions of chlorine atoms and chlorine oxide radicals with acid coated Pyrex walls have been directly determined for the first time. Contrary to the usual assumption that chlorine atoms recombine to form Clz, we find that the major product is HCl, with small amounts of perchlorate also formed. Similarly, C10 radicals form HC1 rather than Clz. The source of hydrogen for these reactions is probably the water always found in this type of vacuum system. These results may change the interpretation of flow tube experiments with chlorine atoms. Application to the H + HC1 reaction is discussed as an example.

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“…The early work was evaluated by Baulch et al [30] who made a recommendation for k 1b for the temperature range 2900-7000 K. In the present work, we rely on the more recent shock tube determination of Schading and Roth [47], who extended the temperature range down to 2500 K. The reaction between HCl and H (R2b) is almost thermo-neutral. It has been measured over a broad temperature range both in the forward [78][79][80][81] and reverse [48,79,80,[82][83][84][85] direction, but only Adu and Fontijn [48,81] 5 and Lee et al [83] have obtained data at temperatures higher than 500 K.…”

Section: Reaction Mechanismmentioning

confidence: 99%

High-temperature chemistry of HCl and Cl2

Pelucchi

Frassoldati

Faravelli

et al. 2015

Combustion and Flame

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The high temperature chlorine chemistry was updated and the inhibition mechanisms involving HCl and Cl 2 were re-examined. The thermochemistry was obtained using the Active Thermochemical Tables (ATcT) approach, resulting in improved data for chlorine-containing species of interest. The HCl/Cl 2 chemistry discussed in the paper was based on reference and experimental measurements of rate constants available in the literature. By coupling the new HCl/Cl 2 subset with the Politecnico di Milano (POLIMI) syngas mechanism a kinetic mechanism consisting of 25 species and 102 reactions was obtained.The validation was carried out on selected experimental data from laminar flames, shock tubes and plug flow reactors. Systems containing Cl 2 showed high sensitivity to Cl 2 +M ⇀ ↽ Cl+Cl+M; the rate constant for this reaction has a significant uncertainty and there is a need for an accurate high-temperature determination. The importance of

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Kinetic study of the reaction of hydrogen atoms with hydrogen chloride

Cited by 24 publications

References 0 publications

Universal Gorban’s Entropies: Geometric Case Study

Universal Gorban’s Entropies: Geometric Case Study

Chlorine atom and ClO wall reaction products

High-temperature chemistry of HCl and Cl2

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