Correction of reaction models using collision limit violation analyses: Application to a silane reaction model

Chatelain, Karl P.; Mével, Rémy; Lacoste, Déanna A.

doi:10.1016/j.combustflame.2020.03.028

Cited by 14 publications

(5 citation statements)

References 65 publications

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“…Similar to [19,20], the performance of the models were determined by analyzing the mean errors of the models in different datasets. In this study, we employed the error factor calculation, as employed in [21]. For each experimental condition 𝑗, the error factor of the cell size 𝑛 (𝐸 𝐹 𝑛 ) was determined by 𝐸 𝐹 𝑛, 𝑗 = −𝜆 𝑛,exp.…”

Section: Methodsmentioning

confidence: 99%

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Dunstan

Chatelain

Lacoste

2022

AIAA SCITECH 2022 Forum

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This study aims at evaluating the performance of three reaction models to reproduce cell size measurements obtained during nitromethane-oxygen and pure nitromethane detonations (𝑇 1 = 383 − 390 K, 𝑃 1 = 20 − 100 kPa, and 𝜙 = 0.2 − 1.75). The validation dataset is composed of 47 cell size measurements and includes conditions presenting both single (𝜆 1 only) and double (𝜆 1 and 𝜆 2 ) cellular structures. Zeldovich'-von Neumann-Döring (ZND) simulations are employed to compute the cell size 𝑛 (𝜆 𝑛 ) by utilizing the induction zone lengths (Δ 𝑖,𝑛 ) and a correlation factor (𝐴 𝑛 ), determined from the Ng method. The main results are: (i) the computed correlation factors appear insensitive to the reaction model and to the type of cells (𝜆 1 and 𝜆 2 ), Thus, an averaged correlation factor 𝐴 = 37 could be employed in future studies; (ii) qualitatively, all the models are underestimating 𝜆 1 in most of the conditions but are satisfactory reproducing 𝜆 2 in rich conditions; (iii) quantitatively, Le's model has the lowest error to reproduce the cell sizes (4.3 in average) and the lowest ratio 𝜆 2 /𝜆 1 (near 5 in most conditions).

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Section: Methodsmentioning

confidence: 99%

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Dunstan

Chatelain

Lacoste

2022

AIAA SCITECH 2022 Forum

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“…Before modeling, we first verified the compliance of the UT2017 model in terms of collision limit by CLC_script 24 because some errors in thermodynamic data and reaction rates are sometimes historically present in some reaction models, 24,25 which occurs collision limit violations. It was found in UT2017 that three forward reactions and four reverse reactions exceeded the collision limit; therefore, these were modified.…”

Section: Calculation Methodsmentioning

confidence: 99%

Identifying the mechanism of formation of chlorinated silane polymer by‐products during chemical vapor infiltration of SiC from CH₃SiCl₃/H₂

Satô

Fukushima

Shima

et al. 2022

Int J of Chemical Kinetics

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Polymerization by‐products with the formula (SiCl2)n or SinHxCl2n–x are accumulated at the reactor exhaust of SiC chemical vapor infiltration (CVI) from CH3SiCl3/H2, which occur as an explosive hazard. Thermodynamic constants of the chlorinated silane polymers (SiCl2)n and Cl(SiCl2)mCl (n ≤ 5, m ≤ 4) were obtained by quantum chemical calculations using the CBS‐QB3 method. Polymerization reaction pathways of SiCl2 to (SiCl2)n and Cl(SiCl2)mCl (n ≤ 3, m ≤ 3) were also determined using the CBS‐QB3 method, with higher accuracy than in previous reports. The thermodynamic and kinetic constants were incorporated into an existing elementary reaction model of CH3SiCl3 (methyltrichlorosilane; MTS) reacting with H2 to derive the UT2019 model. This enabled the decomposition of MTS into SiCl2 to be studied. Chemical equilibrium calculations and gas‐phase kinetic simulations were performed. The chemical equilibrium calculations revealed that the chlorinated silane polymers, which are explosive by‐products of CVI of SiC, are unstable in the gas phase at any temperature under reduced pressure conditions, suggesting that their formation could be inhibited by controlling the gas‐phase reactions. The gas‐phase kinetic simulations showed that by‐products with a polymerization degree of 3 are not produced above 400°C, but are rapidly produced in the gas phase below 400°C. These findings also apply to the chemical vapor deposition of Si from chlorinated silane precursors.

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“…To further examine these trends, Figs. 4 and [24,42] and was found more suitable than the relative error to analyze highly underestimated parameters. Table 2 summarizes the results of the relative error and error factor analyses for both CV and CP reactors.…”

Section: Effect On the Characteristic Length Scalesmentioning

confidence: 99%

Effect of the reactor model on steady detonation modeling

Chatelain

Mével

et al. 2021

Shock Waves

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The effect of employing four different reactor models, Zeldovich-von Neumann-Döring (ZND), constant volume (CV), constant pressure (CP), and the Shock routine from Chemkin, to perform detonation relevant chemical modeling was assessed. The simulation results were compared in terms of characteristic length-scales and chemical analyses with four representative mixtures:The following conclusions were drawn: (i) CV and CP reactor models shorten the induction zone length and strengthen the energy release rate in most mixtures. In terms of chemical kinetics, the impact of CP and CV reactor models is quite limited for H 2 -O 2 -N 2 mixtures and H 2 -NO 2 /N 2 O 4 . However, the C2 branch is enhanced in CV and CP reactor models for C 3 H 8 -O 2 -N 2 mixture. Moreover, both reactor models weaken the intermediate-temperature chemistry and promote the high-temperature chemistry for DME-O 2 -CO 2 mixtures; (ii) the Shock module can be employed to perform detonation modeling, as it provided similar results to the ZND simulations for all investigated

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Correction of reaction models using collision limit violation analyses: Application to a silane reaction model

Cited by 14 publications

References 65 publications

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Identifying the mechanism of formation of chlorinated silane polymer by‐products during chemical vapor infiltration of SiC from CH₃SiCl₃/H₂

Effect of the reactor model on steady detonation modeling

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Correction of reaction models using collision limit violation analyses: Application to a silane reaction model

Cited by 14 publications

References 65 publications

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Evaluation of Detailed Reaction Models for the Modeling of Double Cellular Structures in Gaseous Nitromethane Detonation

Identifying the mechanism of formation of chlorinated silane polymer by‐products during chemical vapor infiltration of SiC from CH3SiCl3/H2

Effect of the reactor model on steady detonation modeling

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Identifying the mechanism of formation of chlorinated silane polymer by‐products during chemical vapor infiltration of SiC from CH₃SiCl₃/H₂