Current status of the high-temperature kinetic models of silane: Part II. Oxidation

Chatelain, Karl P.; He, Yizhuo; Javoy, S.; Mével, Rémy; Petersen, Eric L.; Lacoste, Déanna A.

doi:10.1016/j.combustflame.2020.11.028

Cited by 5 publications

(3 citation statements)

References 51 publications

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“…1. 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].…”

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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“…The current state of pyrolysis and oxidation kinetics of SiH 4 were summarized by Chatelain and coworkers. 11,12 Additionally, the reaction kinetics models for pyrolysis and oxidation of three-element precursors, such as tetramethylsilane (Si(CH 3 ) 4 , TMS), have been investigated by Li et al, 13 Sela et al, 14 and Janbazi et al, 15 where the main reaction pathways and kinetics were analyzed and discussed. However, few reports have addressed the chemical kinetics of four-element precursors.…”

Section: Introductionmentioning

confidence: 99%

“…established a detailed reaction mechanism for SiH 4 oxidation, which included 201 reactions and 58 species. The current state of pyrolysis and oxidation kinetics of SiH 4 were summarized by Chatelain and co‐workers 11,12 . Additionally, the reaction kinetics models for pyrolysis and oxidation of three‐element precursors, such as tetramethylsilane (Si(CH 3 ) 4 , TMS), have been investigated by Li et al., 13 Sela et al., 14 and Janbazi et al., 15 where the main reaction pathways and kinetics were analyzed and discussed.…”

Section: Introductionmentioning

confidence: 99%

A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations

Huang,

Chen

2023

Int J of Chemical Kinetics

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Hexamethyldisiloxane (HMDSO) is one of the main impurities in the syngas produced from sewage and landfill plants. In order to utilize this syngas or control the characteristics of the generated silica particles, it is crucial to understand the chemical kinetics of HMDSO combustion. This study investigated the process of HMDSO combustion using synchrotron radiation mass spectrometry (SRMS), gas chromatography (GC), and ReaxFF molecular dynamics simulations. First, the force field used for ReaxFF simulation was validated by comparing the energies of different bond lengths, bond angles, and dihedral angles with the ones from DFT calculations. Good agreements were found. Then, ReaxFF simulations of HMDSO combustion with this force field were conducted under various conditions, which include different equivalence ratios (0.67, 1.0, and 1.5) and temperatures ranging from 2000 to 3500 K. The oxidation characteristics of HMDSO were analyzed, including the evolution of gas products and particle formation. Finally, based on the results from experiments and ReaxFF simulations, the reaction pathways, reaction lists, and reaction kinetics data during HMDSO combustion were obtained. A detailed reaction mechanism was proposed and validated by applying it in modeling the H2/HMDSO/O2 combustion systems. The temperature and part of the gas products such as CO and CO2 as well as SiO could be well predicted.

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Real gas effect on ignition in ideal and non-ideal reactors

2023

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Current status of the high-temperature kinetic models of silane: Part II. Oxidation

Cited by 5 publications

References 51 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

A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations

Real gas effect on ignition in ideal and non-ideal reactors

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