An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone

Zhang, Kuiwen; Lokachari, Nitin; Ninnemann, Erik; Khanniche, Sarah; Green, William; Curran, Henry J.; Vasu, Subith; Pitz, William J.

doi:10.1016/j.proci.2018.06.097

Cited by 19 publications

(23 citation statements)

References 25 publications

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“…Diisobutylene (C 8 H 16 ), also known as 2,4,4trimethyl-1-pentene (alpha) and 2,4,4-trimethyl-2-pentene (beta), is a ketone and has been studied, and a kinetic mechanism has been validated in a shock tube under engine-relevant conditions (12). Cyclopentanone (C 5 H 8 O), a cyclic ketone, has been previously studied in a shock tube and rapid compression machine (RCM) (13). Ethanol (C 2 H 5 OH), an alcohol, has been extensively studied and modeled, including, within shock tubes (14).…”

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confidence: 99%

Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature

Barak

Rahman

Neupane

et al. 2020

Proc. Natl. Acad. Sci. U.S.A.

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Soot emissions in combustion are unwanted consequences of burning hydrocarbon fuels. The presence of soot during and following combustion processes is an indication of incomplete combustion and has several negative consequences including the emission of harmful particulates and increased operational costs. Efforts have been made to reduce soot production in combustion engines through utilizing oxygenated biofuels in lieu of traditional nonoxygenated feedstocks. The ongoing Co-Optimization of Fuels and Engines (Co-Optima) initiative from the US Department of Energy (DOE) is focused on accelerating the introduction of affordable, scalable, and sustainable biofuels and high-efficiency, low-emission vehicle engines. The Co-Optima program has identified a handful of biofuel compounds from a list of thousands of potential candidates. In this study, a shock tube was used to evaluate the performance of soot reduction of five high-performance biofuels downselected by the Co-Optima program. Current experiments were performed at test conditions between 1,700 and 2,100 K and 4 and 4.7 atm using shock tube and ultrafast, time-resolve laser absorption diagnostic techniques. The combination of shock heating and nonintrusive laser detection provides a state-of-the-art test platform for high-temperature soot formation under engine conditions. Soot reduction was found in ethanol, cyclopentanone, and methyl acetate; conversely, an α-diisobutylene and methyl furan produced more soot compared to the baseline over longer test times. For each biofuel, several reaction pathways that lead towards soot production were identified. The data collected in these experiments are valuable information for the future of renewable biofuel development and their applicability in engines.

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confidence: 99%

Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature

Barak

Rahman

Neupane

et al. 2020

Proc. Natl. Acad. Sci. U.S.A.

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“…Ignition delay time predictions as a function of temperature are shown in Figure 5 for cyclopentanone and are mechanismdependent. The mechanism of Zhang et al (Zhang et al, 2019) predicts shorter ignition delay times overall. However, (McGillen et al, 2013).…”

Section: Cyclopentanonementioning

confidence: 96%

“…To reiterate, modification to the mechanism of Thion et al (Thion et al, 2016) involved replacing initiation rate parameters with those from Zhou et al (Zhou et al, 2016). The Zhang et al (Zhang et al, 2019) mechanism uses initiation rates from Zhou et al (Zhou et al, 2016). Modification of the mechanism from Zhang et al (Zhang et al, 2019) involved replacing its initiation rate parameters with those of the mechanism from Thion et al (Thion et al, 2016).…”

Section: Cyclopentanonementioning

confidence: 99%

“…The Zhang et al (Zhang et al, 2019) mechanism uses initiation rates from Zhou et al (Zhou et al, 2016). Modification of the mechanism from Zhang et al (Zhang et al, 2019) involved replacing its initiation rate parameters with those of the mechanism from Thion et al (Thion et al, 2016). As shown in Figures 5A,B, predictions using the initial and modified mechanism overlap each other.…”

Section: Cyclopentanonementioning

confidence: 99%

“…Ignition delay time measurements exist for 1-butanol (Vranckx et al, 2011;Weber et al, 2011), cyclopentanone (Zhang et al, 2019), and methyl propanoate (Akih-Kumgeh and Bergthorson, 2011;Zhang et al, 2014;Kumar et al, 2018), and cover a broad range of conditions. For simplicity in examining the basic premise herein, the simulations were restricted to stoichiometric conditions, a pressure of 10 atm, and temperatures from 675-1000 K. Moreover, the objective of the present work is to quantify the effect of differences in branching fraction predictions of the initiation step on ignition delay times-for the specific case when total rate coefficients agree-rather than drawing contrast between mechanisms or proposing revised rate parameters.…”

Section: Introductionmentioning

confidence: 99%

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Dependence of Biofuel Ignition Chemistry on OH-Initiated Branching Fractions

Hartness

Rotavera

2021

Front. Mech. Eng.

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Abstraction of hydrogen by ȮH is the dominant initiation step in low-temperature oxidation of biofuels. Theoretical chemical kinetics calculations for such reactions provide a direct means of quantifying rates of abstraction, which are critical to modeling biofuel combustion. However, in several cases and despite agreement on total rate coefficients, branching fractions (i.e. the distribution of initial radicals) can vary depending on the level of theory, which leads to variations in ignition delay time predictions. To examine the connection between branching fractions and ignition delay time predictions, simulations were conducted for 1-butanol, cyclopentanone, and methyl propanoate at 10 atm and from 500–1000 K. For each case, the simulations utilized recent combustion mechanisms to produce an initial set of ignition delay time trends. H-abstraction rates were then replaced using rates from the literature to examine the effects of ȮH-initiated branching fractions on ignition chemistry. Branching fractions were found to significantly influence ignition chemistry, specifically in the case of 1-butanol, even when total rate coefficients were relatively consistent. From comparison of site-specific rates in the literature, branching fractions for initiation of 1-butanol and methyl propanoate are not consistent, which resulted in ignition delay times differing by factors of up to 6.3 and 1.2 respectively. Conversely, in the case of cyclopentanone, for which both the total and the site-specific rate coefficients agree, ignition delay times were unaffected. From the observed dependence of ignition delay times on ȮH-initiated branching fractions, an intermediate step in the development of combustion mechanisms is necessary to validate site-specific rate coefficients and ensure accurate model predictions. Speciation measurements are one example that can provide a critical link to radical-specific, fundamental chemical pathways and determine accurate branching fractions.

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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

Dana

Johnson

Allen

et al. 2023

Int J of Chemical Kinetics

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The open-source statistical mechanics software described here, Arkane-Automated Reaction Kinetics and Network Exploration-facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependentThis is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.

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An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone

Cited by 19 publications

References 25 publications

Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature

Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature

Dependence of Biofuel Ignition Chemistry on OH-Initiated Branching Fractions

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

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