4.7 Article

Sooting tendencies of unsaturated esters in nonpremixed flames

期刊

COMBUSTION AND FLAME
卷 162, 期 4, 页码 1489-1497

出版社

ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2014.11.012

关键词

LII; Biodiesel; Soot; Group additivity; YSI

资金

  1. National Science Foundation [CTS-1122311]
  2. NSF/US Department of Energy [1258654]
  3. Directorate For Engineering
  4. Div Of Chem, Bioeng, Env, & Transp Sys [1258654] Funding Source: National Science Foundation

向作者/读者索取更多资源

Biodiesel fuels form an important constituent of the renewable energy resources landscape. These fuels are produced through transesteriflcation of fatty acids with methanol or ethanol to yield long-chain methyl or ethyl esters of 16-18 carbon atoms, frequently with one or more C=C double bonds. The C=C double bonds are expected to play a major role in the combustion chemistry of these biodiesel fuels, especially in the area of soot emission. To better understand the effect of these double bonds on the sooting properties of esters, we have measured the sooting tendencies of twenty C-4 to C-7 unsaturated esters and report their Yield Sooting Indices (YSI). The C=C double bond was found to have a significant effect on the sooting tendency. In most cases, the unsaturated ester was more sooting than its saturated counterpart, although the increase in sooting tendency was strongly influenced by other structural features of the compound. Esters with the C=C double bond nearest the carbonyl group had lower increases in the sooting tendency from the parent saturated ester than compounds where the C=C double bond was further along the carbon backbone. Unsaturated methyl esters had larger increases in YSI (compared to their parent saturated ester) than unsaturated ethyl or propyl esters. The strong dependence of the sooting tendencies of these esters on their chemical structure indicates the complexity of the chemical processes involved, and is an important area for further studies of these compounds. (C) 2014 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Thermodynamics

Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol

Brian D. Etz, Gina M. Fioroni, Richard A. Messerly, Mohammad J. Rahimi, Peter C. St. John, David J. Robichaud, Earl D. Christensen, Brian P. Beekley, Charles S. McEnally, Lisa D. Pfefferle, Yuan Xuan, Shubham Vyas, Robert S. Paton, Robert L. McCormick, Seonah Kim

Summary: Oxygenated aromatic compounds (OACs) tend to have lower Yield Sooting Index (YSI) than aromatic hydrocarbon (AHC) compounds, but the proximity of oxygen functionality to the aromatic ring determines the reaction pathways and influences the observed difference in soot formation for structural isomers like 1-phenylethanol and 2-phenylethanol.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames

Matthew J. Montgomery, Hyunguk Kwon, Jochen A. H. Dreyer, Yuan Xuan, Charles S. McEnally, Lisa D. Pfefferle

Summary: The study found that co-firing NH3 with hydrocarbons can significantly suppress soot formation, with soot concentrations reduced by over 10 times with the addition of NH3. Experimental results showed that NH3 co-firing with CH4 can suppress C2H(2) and C6H6, indicating the need for further improvement in the understanding of fuel-nitrogen interactions.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

A comparison of computational models for predicting yield sooting index

Travis Kessler, Peter C. St. John, Junqing Zhu, Charles S. McEnally, Lisa D. Pfefferle, J. Hunter Mack

Summary: Researchers use predictive models to predict sooting propensity, with artificial neural networks slightly outperforming graph neural networks and greatly outperforming multivariate equations. However, the latter two provide more interpretability. Experimental measurements show that previously untested compounds produce significantly less soot compared to diesel fuel.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Yeonjoon Kim, Brian D. Etz, Gina M. Fioroni, Cameron K. Hays, Peter C. St. John, Richard A. Messerly, Shubham Vyas, Brian P. Beekley, Facheng Guo, Charles S. McEnally, Lisa D. Pfefferle, Robert L. McCormick, Seonah Kim

Summary: This study investigates the relationship between chemical structure and soot precursor formation of oxygenated aromatic compounds (OACs), revealing a linear correlation between standard enthalpy of formation of radicals and sooting index. Ortho substitution was found to reduce sooting tendency, as shown in experiments with 2-ethylphenol and 3-ethylphenol. These results inform the selection of potential biomass-derived fuel blendstocks with favorable sooting tendencies.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Amines have lower sooting tendencies than analogous alkanes, alcohols, and ethers

Matthew J. Montgomery, Junqing Zhu, Lisa D. Pfefferle, Charles S. McEnally

Summary: Research on the influence of fuel-nitrogen on soot formation is relatively scarce compared to regular hydrocarbons and oxygenates. Sooting tendencies of 14 C4 and C6 amines were measured, showing that amines have lower sooting tendencies than structurally analogous hydrocarbons and oxygenates. The relationship between sooting propensity and chemical structure of the amines indicates a complex nature of soot formation, highlighting an unexplored area of combustion chemistry for further studies.

COMBUSTION AND FLAME (2021)

Article Multidisciplinary Sciences

Toward net-zero sustainable aviation fuel with wet waste-derived volatile fatty acids

Nabila A. Huq, Glenn R. Hafenstine, Xiangchen Huo, Hannah Nguyen, Stephen M. Tifft, Davis R. Conklin, Daniela Stuck, Jim Stunkel, Zhibin Yang, Joshua S. Heyne, Matthew R. Wiatrowski, Yimin Zhang, Ling Tao, Junqing Zhu, Charles S. McEnally, Earl D. Christensen, Cameron Hays, Kurt M. Van Allsburg, Kinga A. Unocic, Harry M. Meyer, Zia Abdullah, Derek R. Vardon

Summary: The paper evaluates the catalytic conversion of food waste-derived VFAs to produce n-paraffin SAF for near-term use as a 10 vol% blend for ASTM Fast Track qualification and produce a highly branched, isoparaffin VFA-SAF to increase the renewable blend limit. VFA ketonization models assessed the carbon chain length distributions suitable for each VFA-SAF conversion pathway, and food waste-derived VFA ketonization was demonstrated for >100 h of time on stream at approximately theoretical yield. Fuel property blending models and experimental testing determined normal paraffin VFA-SAF meets 10 vol% fuel specifications for Fast Track. Synergistic blending with isoparaffin VFA-SAF increased the blend limit to 70 vol% by addressing flashpoint and viscosity constraints, with sooting 34% lower than fossil jet. Techno-economic analysis evaluated the major catalytic process cost-drivers, determining the minimum fuel selling price as a function of VFA production costs. Life cycle analysis determined that if food waste is diverted from landfills to avoid methane emissions, VFA-SAF could enable up to 165% reduction in greenhouse gas emissions relative to fossil jet.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Article Energy & Fuels

Production, fuel properties and combustion testing of an iso-olefins blendstock for modern vehicles

Vanessa Lebarbier Dagle, Martin Affandy, Johnny Saavedra Lopez, Lelia Cosimbescu, Daniel J. Gaspar, S. Scott Goldsborough, Toby Rockstroh, Song Cheng, Taehoon Han, Christopher P. Kolodziej, Alexander Hoth, Sreshtha Sinha Majumdar, Josh A. Pihl, Teresa L. Alleman, Cameron Hays, Charles S. McEnally, Junqing Zhu, Lisa D. Pfefferle

Summary: The research identified a dimethyl-hexenes rich olefins mixture (DMHROM) as a preferred bioblendstock for SI/ACI combustion engines, with potential for improving gasoline fuel performance. The production, testing, and measurements conducted validated the suitability of DMHROM for enhancing engine efficiency and fuel economy while meeting emissions regulations and ASTM specifications.
Article Multidisciplinary Sciences

In situ temperature measurements in sooting methane/air flames using synchrotron x-ray fluorescence of seeded krypton atoms

Matthew J. Montgomery, Hyunguk Kwon, Alan L. Kastengren, Lisa D. Pfefferle, Travis Sikes, Robert S. Tranter, Yuan Xuan, Charles S. McEnally

Summary: Synchrotron x-ray fluorescence is a useful tool for measuring temperatures in optically dense gases, especially in complex systems where physical and chemical processes are closely connected. The experiments provide benchmark data for evaluating computational fluid dynamics models and also identify potential sources of uncertainties in the measurements, allowing for future improvements.

SCIENCE ADVANCES (2022)

Article Energy & Fuels

Fuel Properties of Oxymethylene Ethers with Terminating Groups from Methyl to Butyl

Stephen P. Lucas, Fan Liang Chan, Gina M. Fioroni, Thomas D. Foust, Alayna Gilbert, Jon Luecke, Charles S. McEnally, Justine John A. Serdoncillo, Andrew J. Zdanowicz, Junqing Zhu, Bret Windom

Summary: Oxymethylene ethers (OMEs) are studied as potential additives or replacements for diesel fuels. The research explores the synthesis and characterization of different OMEs with varying alkyl groups and evaluates their properties and compatibility with diesel. The results indicate that extending the alkyl end group improves compatibility and stability of OMEs with diesel.

ENERGY & FUELS (2022)

Article Energy & Fuels

Blended fuel property analysis of butyl-exchanged polyoxymethylene ethers as renewable diesel blendstocks

Martha A. Arellano-Trevin, Teresa L. Alleman, Rebecca Brim, Anh T. To, Junqing Zhu, Charles S. McEnally, Cameron Hays, Jon Luecke, Lisa D. Pfefferle, Thomas D. Foust, Daniel A. Ruddy

Summary: Methyl-terminated polyoxymethylene ethers (MM-POMEs) are oxygenates with desirable diesel-like fuel properties. However, their low energy density and high water-solubility have limited their adoption. By synthesizing a mixture called B*POME1-6, which maintained the advantageous properties of MM-POMEs and had improved energy density and reduced water solubility, these concerns were addressed. The B*POME1-6 blend with a base diesel fuel showed improved oxidation stability, cetane number, sooting tendency, lubricity, and conductivity, while meeting other requirements. Evaluation of the component molecules of B*POME1-6 suggested that they have a greater tendency to partition into water but with a lower tendency to bioaccumulate compared to a common diesel surrogate.
Article Thermodynamics

Sooting tendencies of terpenes and hydrogenated terpenes as sustainable transportation biofuels

Junqing Zhu, Juan V. Alegre-Requena, Patrick Cherry, Dominic Curtis, Mohammed A. Jabed, Seonah Kim, Charles S. McEnally, Lisa D. Pfefferle, Josanne-Dee Woodroffe

Summary: This study measured the sooting tendencies of terpenes and their derivatives and found that the hydrogenated compounds have lower sooting tendencies, offering benefits in reducing soot.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2023)

Article Thermodynamics

Temperature measurements in heavily-sooting ethylene/air flames using synchrotron x-ray fluorescence of krypton

Colin Banyon, Matthew J. Montgomery, Hyunguk Kwon, Alan L. Kastengren, Lisa D. Pfefferle, Travis Sikes, Yuan Xuan, Charles S. McEnally, Robert S. Tranter

Summary: This study presents high-fidelity temperature field measurements of heavily-sooting ethylene/air flames using x-ray fluorescence (XRF) measurements. The challenges faced by conventional optical diagnostics have been overcome by implementing the XRF method with a fluorescent agent. The results demonstrate the efficacy and cost-effectiveness of this method in accurately interpreting the experimental signals.

COMBUSTION AND FLAME (2023)

Article Energy & Fuels

Application of Alkoxyalkanoates (AOAs) as Renewable Diesel Blendstocks from Chemical Coupling of High-Yield Fermentation Products

Eric Monroe, Joseph S. Carlson, Rakia Dhaoui, Mysha Sarwar, Pahola Thathiana Benavides, Junqing Zhu, Charles S. McEnally, Lisa Pfefferle, Anthe George, Nicholas Sizemore, Ryan W. Davis

Summary: In order to reduce carbon emissions, the production of new renewable ground transportation fuels is needed, utilizing abundant sources of biomass and carbon-efficient bioprocessing. These fuels are especially suitable for medium- to heavy-duty engine architectures supporting long-range transportation. By chemically upgrading central metabolism-derived intermediates such as glycolic acid, lactic acid, and 4-hydroxybutyrate with various fermentation-derived alcohols, compounds with performance similar to petroleum diesel can be obtained.

ENERGY & FUELS (2023)

Article Energy & Fuels

Fuel property impacts on gaseous and PM emissions from a multi-mode single-cylinder engine

Yensil Park, Melanie Moses-DeBusk, Tommy Powell, James Szybist, Zhanhong Xiang, Junqing Zhu, Charles S. McEnally, Lisa D. Pfefferle

Summary: The U.S. Department of Energy's Co-Optima initiative focuses on improving fuel economy, vehicle performance, and reducing emissions through the development of sustainable fuels and advanced combustion strategies. This study investigates the impact of different fuel properties on emissions from advanced compression ignition (ACI) and spark-ignited (SI) combustion strategies operating on the same fuels. The results show that fuel properties have a greater impact on soot PM and particle number emissions, while phasing has a greater impact on NOx emissions.
Article Chemistry, Physical

Bioderived ether design for low soot emission and high reactivity transport fuels

Jaeyoung Cho, Yeonjoon Kim, Brian D. Etz, Gina M. Fioroni, Nimal Naser, Junqing Zhu, Zhanhong Xiang, Cameron Hays, Juan V. Alegre-Requena, Peter C. St John, Bradley T. Zigler, Charles S. McEnally, Lisa D. Pfefferle, Robert L. McCormick, Seonah Kim

Summary: This study investigates the effects of structural factors on the emission and reactivity of ether compounds and develops a multivariate regression model for the design of low-emission and high-reactivity ether fuels. Experimental measurements confirm the potential of ethers with high cetane number and low sooting index as biodiesel candidates.

SUSTAINABLE ENERGY & FUELS (2022)

Article Thermodynamics

Formation of a blue whirl controlled by tangential and radial airflows

Yifan Yang, Haodong Zhang, Linye Li, Mingming Gu, Xi Xia, Fei Qi

Summary: This paper investigates the formation of a blue whirl by controlling tangential and radial airflows. By using a unique fire whirl apparatus, the blue whirl can be formed directly upon ignition without going through the transient phase. The study also discovers new flame regimes and explores the mechanism behind the formation and transition of the blue whirl.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Reverse combustion propagation in an oxygen-limited and -enriched N2/O2 flow for a bed packed with rice husk

Xiaobin Qi, Songyan Gao, Zhiping Zhu, Qinggang Lyu, Haixia Zhang

Summary: This study experimentally investigated the propagation characteristics of reverse combustion under oxygen-limited and enriched conditions. The contribution of volatiles gas-phase oxidation and char surface oxidation to reverse combustion was evaluated. The results showed that oxygen enrichment expanded the operating range of oxygen flow rate for reverse combustion and enhanced the low-temperature oxidation of the solid fuel. The findings provide a better understanding of the driving mechanism of reverse combustion and have important implications for efficient thermal conversion of solid fuels.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Low temperature chemistry of 1,2,4-trimethylbenzene in a blend with n-heptane

Bingjie Chen, Peng Liu, Bingzhi Liu, Zhandong Wang, Xiang Gao, William L. Roberts

Summary: In this study, the low temperature oxidation of 1,2,4-trimethylbenzene was investigated using experiments and numerical simulations. The results showed the presence of toxic oxygenated aromatic compounds and proposed potential formation pathways. The numerical simulations accurately predicted the mole fractions of most compounds, but some compounds were missing.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Effect of ferrocene as a combustion catalyst on the premixed combustion flame characteristics of Jatropha biodiesel

Meng Sui, Zhiheng Zhu, Fashe Li, Hua Wang

Summary: The effect of adding ferrocene as a combustion catalyst to Jatropha biodiesel on its pyrolysis and combustion performance is investigated. The results show that adding ferrocene reduces activation energy and harmful emissions while improving combustion efficiency.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Method for generating kinetically relevant fuel surrogates based on chemical functional group compositions

Manaf Sheyyab, Mohammed Abdulrahman, Subharaj Hossain, Patrick T. Lynch, Eric K. Mayhew, Kenneth Brezinsky

Summary: Fuel surrogates, simplified representations of complex fuels, accurately model speciation results and reaction kinetics, reproduce the ignition quality and chemical functional group compositions of their parent fuels.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Forced ignition of premixed cool and hot DME/air flames in a laminar counterflow

Yan Wang, Shumeng Xie, Hannes Bottler, Yiqing Wang, Xinyi Chen, Arne Scholtissek, Christian Hasse, Zheng Chen

Summary: This study investigates how flow affects the ignition and transition process of a cool flame. The results show that the ignition energy determines the highest temperature and the strain rate influences the flame propagation and the transition from cool flame to hot flame.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Autoignition of cyclohexane at low-to-intermediate temperatures: Rapid compression machine experiments and improved comprehensive chemical kinetic model

Tanusree Chatterjee, Mengyuan Wang, Goutham Kukkadapu, Chih-Jen Sung, William J. Pitz

Summary: Cycloalkanes, including cyclohexane, are important hydrocarbons in transportation fuels. However, limited oxidation data at low-to-intermediate temperatures and inadequate predictive ability of kinetic models have hindered the understanding and improvement of cyclohexane oxidation. This study provides experimental and modeling results to develop a more accurate kinetic model for cyclohexane oxidation.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Achieving superior ignition and combustion performance of Al/I2O5 biocidal nanoenergetic materials by CuO addition

Tao Wu, Erik Hagen, Haiyang Wang, Dylan J. Kline, Michael R. Zachariah, Carole Rossi

Summary: It was found that incorporating CuO into Al/I2O5 can significantly reduce the ignition time and enhance the combustion performance. The optimum composition of 80/20 wt% of I2O5/CuO shows a 30 times shorter ignition time and produces a peak pressure and pressurization rate 4 and 26 times greater than traditional Al/I2O5. A series of characterizations helped unravel the cause of improvement and propose a reaction mechanism for this ternary Al/I2O5/CuO system. This study proposes a facile, inexpensive, and efficient way to enhance the combustion performance of Al/I2O5 biocidal nanoenergetic materials.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Embedded direct numerical simulation of ignition kernel evolution and flame initiation in dual-fuel spray assisted combustion

Mahmoud Gadalla, Shervin Karimkashi, Islam Kabil, Ossi Kaario, Tianfeng Lu, Ville Vuorinen

Summary: In this study, the flame initiation process in dual-fuel spray assisted combustion is explored through scale-resolved simulations, providing numerical evidence on the initiation of premixed flames. It is found that there is a transient mixed-mode combustion phase after ignition, followed by a primarily deflagrative combustion mode. The interactions between turbulence and premixed flame front are characterized in the corrugated regime.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Modified multiflame model for AP-HTPB composite propellant combustion

Neeraj Kumar Pradhan, Arindrajit Chowdhury, Debasis Chakraborty, Neeraj Kumbhakarna

Summary: In this study, a modified model for predicting the burn rate of composite solid propellants is proposed. The model has been validated against experimental and theoretical results, and it outperforms existing models in all cases considered. The model is highly robust and provides results quickly, making it highly efficient in terms of time, effort, and computational resources.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Reaction mechanism and kinetic modeling of gas-phase thermal decomposition of prototype nitramine compound HMX

Lili Ye, Zhihe Zhang, Fan Wang, Xiaodong Wang, Yiming Lu, Lei Zhang

Summary: This study investigated the pyrolysis mechanism of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) explosive using ab initio and kinetic modeling simulations. The results showed that N-NO2 bond fission and C-H beta-scission are important channels in the decomposition of HMX.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Transition from turbulence-dominated to instability-dominated combustion regime in lean hydrogen-air flames

Andrei N. Lipatnikov, Hsuchew Lee, Peng Dai, Minping Wan, Vladimir A. Sabelnikov

Summary: This study investigates the importance of thermodiffusive and hydrodynamic instabilities of laminar flames in turbulent flows through numerical simulations. The analysis suggests that laminar flame instabilities play a minor role at sufficiently high Karlovitz numbers.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Phase change and combustion of iron particles in premixed CH4/O2/N2 flames

Shijie Xu, Yue Qiu, Leilei Xu, Jianqing Huang, Shen Li, Elna J. K. Nilsson, Zhongshan Li, Weiwei Cai, Marcus Alden, Xue-Song Bai

Summary: Metal powder is a promising carbon-free and recyclable energy carrier. In this study, a computational model for the combustion and phase change of micron-sized iron particles was proposed and validated. The model successfully captures the melting, surface reactions, cooling, and solidification processes. The study also reveals a two-stage solidification phenomenon and identifies a diffusion-controlled mechanism during the melting process. The reaction between iron and CH4/O2/N2 flame products is found to play a significant role in the iron combustion process.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

Impact of exhaust gas recirculation and nitric oxide on the autoignition of an oxygenated gasoline: Experiments and kinetic modelling

Khalid Aljohani, Abd El-Sabor Mohamed, Haitao Lu, Henry J. Curran, S. Mani Sarathy, Aamir Farooq

Summary: This study investigates the impact of exhaust gas recirculation (EGR) and NOx on the ignition delay time of oxygenated gasoline. A gasoline surrogate model is developed and the experimental data are useful for predicting fuel ignition behavior in internal combustion engines. The results show that EGR inhibits gasoline reactivity, while NOx has a promoting effect at high temperatures. This research is important for understanding the combustion behavior of gasoline in engines.

COMBUSTION AND FLAME (2024)

Article Thermodynamics

A theoretical and modeling study of nitrogen chemistry in polycyclic aromatic hydrocarbons growth process

Chengcheng Ao, Jia Yan, Tong Yan, Lidong Zhang, Pan Wang

Summary: This study investigates the inhibitory effect of ammonia blended with hydrocarbon fuels on soot formation. The results show that there is a chemical interaction between ammonia and polycyclic aromatic hydrocarbons (PAHs), blocking the formation of larger PAHs.

COMBUSTION AND FLAME (2024)