Surrogate Mixture Model for the Thermophysical Properties of Synthetic Aviation Fuel S-8: Explicit Application of the Advanced Distillation Curve

Huber, Marcia L.; Smith, Beverly L.; Ott, Lisa S.; Bruno, Thomas J.

doi:10.1021/ef700562c

Cited by 168 publications

(192 citation statements)

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“…With regard to physical properties, experimental and modeling characterization of a series of iso-alkanes may be helpful to properly represent the distillation curve of diesel fuel. Huber et al [42] have found that isoalkanes need to be included in a surrogate to properly simulate the thermal conductivity of liquid diesel fuel.…”

Section: Isoalkanesmentioning

confidence: 99%

“…A low and high molecular weight compound was included in the surrogate to properly predict the initial boiling point and the tail of the target distallation curve. Later, they applied the same approach and derived a seven-component surrogate fuel for a Fischer-Tropsch S-8 jet fuel [42]. The seven components were n-nonane, 2,6-dimethyloctane, 3-methyldecane, n-tridecane, n-tetradecane, npentadecane and n-hexadecane.…”

Section: Physical Propertiesmentioning

confidence: 99%

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Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

645

371

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There has been much recent progress in the area of surrogate fuels for diesel. In the last few years, experiments and modeling have been performed on higher molecular weight components of relevance to diesel fuel such as n-hexadecane (n-cetane) and 2,2,4,4,6,8,8-heptamethylnonane (iso-cetane). Chemical kinetic models have been developed for all the n-alkanes up to 16 carbon atoms. Also, there has been much experimental and modeling work on lower molecular weight surrogate components such as n-decane and n-dodecane that are most relevant to jet fuel surrogates, but are also relevant to diesel surrogates where simulation of the full boiling point range is desired. For two-ring compounds, experimental work on decalin and tetralin recently has been published. For multi-component surrogate fuel mixtures, recent work on modeling of these mixtures and comparisons to real diesel fuel is reviewed. Detailed chemical kinetic models for surrogate fuels are very large in size. Significant progress also has been made in improving the mechanism reduction tools that are needed to make these large models practicable in multidimensional reacting flow simulations of diesel combustion. Nevertheless, major research gaps remain. In the case of iso-alkanes, there are experiments and modeling work on only one of relevance to diesel: iso-cetane. Also, the iso-alkanes in diesel are lightly branched and no detailed chemical kinetic models or experimental investigations are available for such compounds. More components are needed to fill out the iso-alkane boiling point range. For the aromatic class of compounds, there has been no new work for compounds in the boiling point range of diesel. Most of the new work has been on alkyl aromatics that are of the range C7 to C8, below the C10 to C20 range that is needed. For the chemical class of cycloalkanes, experiments and modeling on higher molecular weight components are warranted. Finally for multi-component surrogates needed to treat real diesel, the inclusion of higher molecular weight components is needed in models and experimental investigations.

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Section: Isoalkanesmentioning

confidence: 99%

Section: Physical Propertiesmentioning

confidence: 99%

Recent progress in the development of diesel surrogate fuels

Pitz

Mueller

2011

Progress in Energy and Combustion Science

645

371

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“…Detailed compositional reports by Bruno and coworkers [8,9] for turbine fuels, such as GTL, CTL, SPK, and biomass-derived fuels indicate that di-methylated alkanes represent an important fraction of the fuel composition. Huber et al [10] have also proposed 2,6-dimethyloctane as a surrogate component for synthetic aviation fuel S-8. …”

mentioning

confidence: 99%

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Sarathy

Javed

Karsenty

et al. 2014

Combustion and Flame

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Iso-paraffinic molecular structures larger than seven carbon atoms in chain length are commonly found in conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels, but little research has been done on their combustion behavior. Recent studies have focused on either mono-methylated alkanes and/or highly branched compounds (e.g., 2,2,4-trimethylpentane). In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for the oxidation of 2,5-dimethylhexane under a wide variety of temperature, pressure, and equivalence ratio conditions. This new dataset includes jet stirred reactor speciation, shock tube ignition delay, and rapid compression machine ignition delay, which builds upon recently published data for counterflow flame ignition, extinction, and speciation profiles. The low and high temperature oxidation of 2,5-dimethylhexane has been modeled using a comprehensive chemical kinetic model developed using established reaction rate rules. The agreement between the model and data is presented, along with suggestions for improving model predictions. The importance of propene chemistry is highlighted as critical for correct prediction of high temperature ignition delay. The oxidation behavior of 2,5-dimethylhexane is also compared with oxidation behavior of other linear and branched octane isomers, in order to determine the effects of the number of methyl branches on combustion properties. Both experimental data and model predictions indicate that increasing the level of branching decreases fuel reactivity at low and intermediate temperatures. The model is used to elucidate the structural features and reaction pathways responsible for inhibiting the reactivity of 2,5-dimethylhexane. FUEL or CNF, Sarathy et al. submitted July 2013Introduction Detailed chemical kinetic models for transportation fuels have reached a level of fidelity where accurate predictions can be made of combustion phenomenon relevant to the operation of practical devices. Schofield [1] states that these large scale models are adequate as engineering tools for studying the combustion of new fuel molecules. A recent review paper by Pitz and Mueller [2] describing the development of diesel surrogate fuel models concluded that major research gaps remain in modeling high molecular weight (i.e., C 8 and greater) aromatics, alkyl aromatics, cyclo-alkanes, and lightly branched iso-alkanes. The present study is concerned with the combustion of branched alkanes, specifically 2,5-dimethylhexane, which has been reported as a component of petroleum combustion exhaust, smog, and tobacco smoke [3]. Branched alkanes are important components of conventional diesel and jet fuels derived from petroleum [2,4]; synthetic Fischer-Tropsch diesel and jet fuels derived from coal, natural gas, and/or biomass [5,6]; and renewable diesel and jet fuels derived from thermochemical treatment of bio-derived fats and oils (e.g., hydrotreated renewable jet (HRJ) fuels) [7,8]. Detailed com...

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“…We have applied this method to a wide variety of gasoline, diesel fuel, aviation fuel and rocket propellant mixtures (Bruno and Smith, 2006b;Bruno et al, 2009a;2009c;2009d;Hadler et al, 2009;Ott et al, 2008a;2008c;2008d;Smith and Bruno, 2007c;Lovestead and Bruno, 2009a). Moreover, we have used the measurements derived from this method as the basis for the development of thermophysical property models for many of these fluids (Huber et al, 2008a;.…”

Section: Advanced Distillation Curve Metrologymentioning

confidence: 99%

Composition-Explicit Distillation Curves of Waste Lubricant Oils and Resourced Crude Oil: A Diagnostic for Re-Refining and Evaluation

Ott¹,

Smith²,

Bruno³

2010

American Journal of Environmental Sciences

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Problem statement:We have recently introduced several important improvements in the measurement of distillation curves for complex fluids. The modifications include a compositionexplicit data channel for each distillate fraction and temperature measurements that are true thermodynamic state points that can be modeled with an equation of state. The composition-explicit information is achieved with a sampling approach that allows precise qualitative as well as quantitative analyses of each fraction, on the fly. We have applied the method (called the advanced distillation curve technique) to a variety of fluids, including simple n-alkanes, rocket propellants, gasoline, jet fuels, diesel and biodiesel fuels and crude oils (both petroleum-and bio-derived crude oils). Approach: In this study, we present the application of the method to new, recycled and resourced heavy oils. The ultimate purpose of this work is waste reduction and energy utilization, by placing the reprocessing steps on a more fundamental footing. First, we present measurements on four unused automotive crankcase oils and then four samples of used oils: automotive oil, cutting oil, transformer oil and a commingled lubricant waste stream. Using the advanced distillation curve metrology, we can distinguish between the different weights (viscosity ranges) of crankcase oils and compare them to the sample of used crankcase oil. The distillation curves also provide valuable information regarding the presence or absence of low-boiling contaminants in the recycled automotive oil, such as water and gasoline. Results: Additionally, we demonstrate the evaluation of all four used lubricant oils. Then, we apply the advanced distillation curve method to a sample of crude oil prepared using a plastic waste stream from an automotive plant. Conclusion: Overall, we conclude that the composition-explicit advanced distillation curve metrology is important for understanding the boiling behavior of the various oils streams and is a valuable diagnostic for future re-refining of the used lubricant oils. This information will be essential in the development of models for the thermophysical properties of such fluids.

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Surrogate Mixture Model for the Thermophysical Properties of Synthetic Aviation Fuel S-8: Explicit Application of the Advanced Distillation Curve

Cited by 168 publications

References 37 publications

Recent progress in the development of diesel surrogate fuels

Recent progress in the development of diesel surrogate fuels

A comprehensive combustion chemistry study of 2,5-dimethylhexane

Composition-Explicit Distillation Curves of Waste Lubricant Oils and Resourced Crude Oil: A Diagnostic for Re-Refining and Evaluation

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