A review of features in current automatic generation software for hydrocarbon oxidation mechanisms

Pierucci, Sauro; Ranzi, E.

doi:10.1016/j.compchemeng.2007.03.005

Cited by 33 publications

(27 citation statements)

References 49 publications

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“…Table 5 includes the result of this systematic classification. Similar sets of rate parameters have been successfully used for the automatic generation of reaction mechanisms for higher alkanes oxidation and pyrolysis [35] This table represents obviously an attempt of identifying and organizing the necessary fundamental kinetic constants for a wide range of non aromatic structures, including alkenes, further investigations will allow to improve the precision and the reliability of these values. …”

Section: Final Considerationsmentioning

confidence: 99%

Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study

Mehl

Vanhove

Pitz

et al. 2008

Combustion and Flame

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132

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A detailed chemical kinetic mechanism has been developed to study the oxidation of the straight-chain isomers of hexene over a wide range of operating conditions. The main features of this detailed kinetic mechanism, which includes both high and low temperature reaction pathways, are presented and discussed with special emphasis on the main classes of reactions involved in alkene oxidation. Simulation results have been compared with experimental data over a wide range of operating conditions including shock tube, jet stirred reactor and rapid compression machine. The different reactivities of the three isomers have been successfully predicted by the model. Isomerization reactions of the hexenyl radicals were found to play a significant role in the chemistry and interactions of the three n-hexene isomers. A comparative reaction flux analysis is used to verify and discuss the fundamental role of the double bond position in the isomerization reactions of alkenyl radicals, as well as the impact of the allylic site in the low and high temperature mechanism of fuel oxidation.3

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Section: Final Considerationsmentioning

confidence: 99%

Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study

Mehl

Vanhove

Pitz

et al. 2008

Combustion and Flame

Self Cite

144

132

View full text Add to dashboard Cite

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“…In the field of software development and automatic code generation, several overviews and comparative analysis have been proposed in [3,[6][7][8][9][10]. In addition, some researches and systematic reviews have been conducted regarding these topics [11][12][13][14][15][16][17][18][19].…”

Section: Methodsmentioning

confidence: 99%

MOSAIC a web-based modeling environment for code generation

Kuntsche

Barz

Kraus

et al. 2011

Computers & Chemical Engineering

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] Carbon black (CB) is one of the most common products of the combustion and pyrolysis of hydrocarbons. Therefore, signicant efforts have been directed to investigate the evolution, reaction mechanism, and kinetics of the pyrolysis and combustion of hydrocarbons, alternative fuels, biofuels, etc.…”

Section: Introductionmentioning

confidence: 99%

Reactive molecular dynamics simulation of the pyrolysis and combustion of benzene: ultrahigh temperature and oxygen-induced enhancement of initiation pathways and their effect on carbon black generation

Dong

Fan

et al. 2015

RSC Adv.

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The pyrolysis and combustion mechanisms of benzene under different chemical environments and temperatures were investigated by a reactive force field based molecular dynamics (ReaxFF MD) simulation using two systems, pure benzene and a mixture of benzene and oxygen gas. The chemical behaviors of this system were investigated under an ultrahigh temperature that can be induced by a high-energy density laser and compared to those at high temperature. According to some experimental data, we assume that an ultrahigh temperature can be used to mimic laser irradiation. The conclusions of this simulation are as follows. First, the ReaxFF MD simulations showed that the decomposition rates of benzene were significantly accelerated by laser irradiation or in the presence of oxygen. Second, additional initiation pathways were opened up by these two factors. The primary initiation pathway involves only the hydrogen atom loss in the pyrolysis of benzene at 3000 K, and the initiation pathways become much more complicated after laser irradiation or the involvement of oxygen. Third, the ReaxFF MD simulations formed a reasonable carbon black (CB) texture of various sizes in the pyrolysis of benzene, and we also focused on the evolution of the texture of CB. The calculation results of the final gaseous products, hydrocarbons, and the formation of CB are in a good agreement with the literature.This study provides a better understanding of the initiation mechanisms of the pyrolysis and combustion of benzene under extreme conditions.

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A review of features in current automatic generation software for hydrocarbon oxidation mechanisms

Cited by 33 publications

References 49 publications

Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study

Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study

MOSAIC a web-based modeling environment for code generation

Reactive molecular dynamics simulation of the pyrolysis and combustion of benzene: ultrahigh temperature and oxygen-induced enhancement of initiation pathways and their effect on carbon black generation

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