Thermal decomposition of 1-pentyl radicals at high pressures and temperatures

Comandini, Andrea; Awan, Iftikhar A.; Manion, Jeffrey A.

doi:10.1016/j.cplett.2012.09.039

Cited by 24 publications

(67 citation statements)

References 27 publications

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“…It is well known that tunneling is of great importance for the light particles transfer [28,[39][40][41][42][43][44][45][46][47][48]. As may be seen from Fig.…”

Section: Tunneling Factorsupporting

confidence: 49%

Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

et al. 2013

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This paper presents an application of the reaction class transition state theory (RC-TST) to predict thermal rate constants for hydrogen abstraction reactions at alkane by the ÁC 2 H 5 radical on-the-fly. The linear energy relationship (LER), developed for acyclic alkanes, was also proven to hold for cyclic alkanes. We have derived all RC-TST parameters from rate constants of 19 representative reactions, coupling with LER and the barrier height grouping (BHG) approach. Both the RC-TST/LER, where only reaction energy is needed, and the RC-TST/BHG, where no other information is needed, can predict rate constants for any reaction in this reaction class with satisfactory accuracy for combustion modeling. Our analysis indicates that less than 50 % systematic errors on the average exist in the predicted rate constants using either the RC-TST/LER or RC-TST/BHG method, while in comparison with explicit rate calculations, the differences are within a factor of 2 on the average. The results also show that the RC-TST method is not sensitive to the choice of density functional theory used.

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“…It is well known that tunneling is of great importance for the light particles transfer [28,[39][40][41][42][43][44][45][46][47][48]. As may be seen from Fig.…”

Section: Tunneling Factorsupporting

confidence: 49%

Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

et al. 2013

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“…Choosing pentane ignition as case study allowed us to determine favorable NVT simulation conditions from literature reaction rate constants. [56,57] The chosen simulation conditions should be transferable to other fuels, as the change in regimes in the ignition delay time often appears at similar temperatures (cf., [59][60][61] a comparative plot is given in the Supporting Information).…”

Section: Methodsmentioning

confidence: 99%

“…O 2 -addition rate constants are taken from Asatryan and Bozzelli, [56] the β-scission rate constants from Comandini et al. [57] At temperatures left of the vertical lines β-scissions are competing to the pseudo-first-order reaction rate constants with a c O2 of the same color or even become dominating. [56] intersect at approx.…”

Section: Methodsmentioning

confidence: 99%

Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics

et al. 2020

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Reaction models that accurately describe the complex reaction processes of ignition are key for the development of novel engine-and fuel concepts. Since reactive molecular dynamics can be used to discover reaction networks in a largely automated fashion, this method has the potential to drastically reduce the real time effort necessary for the development of reaction models. With standard reactive molecular dynamics, the simulation of low-temperature reaction processes is hindered by the small accessible time scales of only a few nanoseconds. In this work, we propose the pressure-accelerated dynamics method to overcome the time scales obstacle through exploitation of Le Chatelier's principle. For the example of pentane low-temperature ignition, we show that with pressure-accelerated dynamics, the ReaxFF reactive force field, and the ChemTraYzer not only the known key low-temperature igniton pathways can be found, but also reactions that are not yet included in reaction models.

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“…The reactions of 2-pentyl radicals in JetSurf (version 2.0) seem to be anomalous. According to the work by Comandini et al [29], who used a single pulse shock tube to measure ethylene and propene concentrations in the pyrolysis of 1-pentyl radicals, the 2-pentyl radical produced via isomerization of 1-pentyl radicals decomposed producing propene and an ethyl radical.…”

Section: Comparison Of Two Modelsmentioning

confidence: 99%

Pyrolysis of n-pentane, n-hexane and n-heptane in a single pulse shock tube

Yasunaga

Yamada

Oshita

et al. 2017

Combustion and Flame

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The pyrolysis of n-pentane, n-hexane and n-heptane have been studied behind reflected shock waves at pressures of 1.0-2.5 atm and at temperatures of 1000-1500 K. A single-pulse shock tube (SPST) was used to measure reactant, intermediate, and product species profiles using GC samplings at different reaction times varying from 1. 5 to 2.2 ms. Simulations have been performed using two chemical kinetic models for the three fuels, namely NUI Galway and JetSurf (Version2.0). Differences in simulated results between the models are described. Sensitivity and reaction path analyses were performed to determine the important reactions controlling fuel pyrolysis and their influence on the predicted concentrations of reactant and product species profiles compared to those measured in the experiments.

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Thermal decomposition of 1-pentyl radicals at high pressures and temperatures

Cited by 24 publications

References 27 publications

Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics

Pyrolysis of n-pentane, n-hexane and n-heptane in a single pulse shock tube

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