Thomas J. Bruno

National Institute of Standards and Technology

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Tara M. Lovestead

National Institute of Standards and Technology

Marcia L. Huber

National Institute of Standards and Technology

Jessica L. Burger

National Institute of Standards and Technology

Jason A. Widegren

National Institute of Standards and Technology

Lisa S. Ott

California State University, Chico

Bret Windom

Collins College

Beverly L. Smith

University of Oregon

R. V. Gough

Cooperative Institute for Research in Environmental Sciences

Arron Wolk

National Institute of Standards and Technology

Alexander Naydich

Cornell University

Cooperative Institutions

National Institute of Standards and Technology

National Institute of Standards

Material Measurement Laboratory

University of Colorado Boulder

National Renewable Energy Laboratory

Applied Materials (United States)

Colorado State University

Pacific Northwest National Laboratory

Cooperative Institute for Research in Environmental Sciences

University of Idaho

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Composition-Explicit Distillation Curves for Mixtures of Gasoline and Diesel Fuel with γ-Valerolactone

Energy & Fuels (2010)

Thomas J. Bruno Arron Wolk Alexander Naydich

Interest in the domestic production of bioderived fuels, sparked by the high cost of petroleum crude oil, the potential of supply disruptions, and fears about climate change has led to consideration of fluids to replace or extend conventional petroleum derived fuels. While ethanol as a gasoline oxygenate and extender has received a great deal of attention, this fluid has numerous problems such as aggressive behavior toward engine components and a relatively low energy content. Many other fluids have been considered as oxygenates for gasoline, such as the butanols, ethers, and other alcohols. For diesel fuel, oxygenates have included glycol ethers, glycol esters, carbonates, acetates, and ethers. Some of these oxygenates and extenders can be made from biomass and are thus renewable and in some cases can decrease the overall carbon dioxide budget. One new renewable fluid being considered as both a gasoline and diesel fuel oxygenate is γ-valerolactone. In this paper, we present a characterization of selected mixtures of γ-valerolactone in both gasoline (mixtures of 10, 20, and 30%, vol/vol) and diesel fuel (1 and 2.5%, vol/vol), performed with the advanced distillation curve metrology. This method features: (1) a composition explicit data channel for each distillate fraction (for both qualitative and quantitative analysis); (2) temperature measurements that are true thermodynamic state points that can be modeled with an equation of state; (3) temperature, volume, and pressure measurements of low uncertainty suitable for equation of state development; (4) consistency with a century of historical data; (5) an assessment of the energy content of each distillate fraction; (6) trace chemical analysis of each distillate fraction; and (7) corrosivity assessment of each distillate fraction. We discuss the effect of γ-valerolactone on the vapor−liquid equilibrium (volatility) of the mixtures.

Oxygenate

Kerosene

Renewable Fuels

Vegetable oil refining

10.1021/ef100133a

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Citations (44)

Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

Energy & Fuels (2012)

Charles J. Mueller William Cannella Thomas J. Bruno Bruce G. Bunting Heather D. Dettman

In this study, a novel approach was developed to formulate surrogate fuels having characteristics that are representative of diesel fuels produced from real-world refinery streams. Because diesel fuels typically consist of hundreds of compounds, it is difficult to conclusively determine the effects of fuel composition on combustion properties. Surrogate fuels, being simpler representations of these practical fuels, are of interest because they can provide a better understanding of fundamental fuel-composition and property effects on combustion and emissions-formation processes in internal-combustion engines. In addition, the application of surrogate fuels in numerical simulations with accurate vaporization, mixing, and combustion models could revolutionize future engine designs by enabling computational optimization for evolving real fuels. Dependable computational design would not only improve engine function, it would do so at significant cost savings relative to current optimization strategies that rely on physical testing of hardware prototypes. The approach in this study utilized the state-of-the-art techniques of 13C and 1H nuclear magnetic resonance spectroscopy and the advanced distillation curve to characterize fuel composition and volatility, respectively. The ignition quality was quantified by the derived cetane number. Two well-characterized, ultra-low-sulfur #2 diesel reference fuels produced from refinery streams were used as target fuels: a 2007 emissions certification fuel and a Coordinating Research Council (CRC) Fuels for Advanced Combustion Engines (FACE) diesel fuel. A surrogate was created for each target fuel by blending eight pure compounds. The known carbon bond types within the pure compounds, as well as models for the ignition qualities and volatilities of their mixtures, were used in a multiproperty regression algorithm to determine optimal surrogate formulations. The predicted and measured surrogate-fuel properties were quantitatively compared to the measured target-fuel properties, and good agreement was found.

Cetane number

Refinery

10.1021/ef300303e

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Citations (250)

Evaluation of the Physicochemical Authenticity of Aviation Kerosene Surrogate Mixtures. Part 1: Analysis of Volatility with the Advanced Distillation Curve

Energy & Fuels (2010)

Thomas J. Bruno Beverly L. Smith

Because of the complexities involved in measuring and modeling the performance and properties of finished fuels, the fuel science community must often use surrogate mixtures as substitutes, especially in the absence of consensus standard mixtures. While surrogate mixtures are often formulated on the basis of the ability of a particular mixture to reproduce a particular property, there is usually a desire to employ surrogate mixtures that are physicochemically authentic. This means that, provided that the primary purpose is satisfied, researchers are inclined to choose mixtures that have physical and chemical properties appropriate to the finished fuel. In this paper, we apply the advanced distillation curve method as a means to evaluate the physicochemical authenticity of surrogate mixtures. While the strategy outlined here can be used for any family of surrogates, we apply it to surrogate mixtures for Jet-A/JP-8. Mixtures were divided into two groups: (1) simple surrogate mixtures with up to three components and (2) complex surrogate mixtures with more than three components. We found that the modified Aachen surrogate (among the simple fluids) and the Schultz surrogate (among the complex fluids) had the best physicochemical authenticity.

Surrogate model

Jet fuel

Kerosene

Surrogate endpoint

Surrogate data

10.1021/ef100496j

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Citations (65)

A Comparison of the Hypersonic Vehicle Fuel JP-7 to the Rocket Propellants RP-1 and RP-2 with the Advanced Distillation Curve Method

Energy & Fuels (2009)

Tara M. Lovestead Thomas J. Bruno

JP-7 is a hydrocarbon-based kerosene fraction with a low volatility and high thermal stability. JP-7 was developed in the 1950s to meet the more stringent requirements necessary for the development of high-altitude reconnaissance aircraft that fly at speeds exceeding Mach 3. The extreme temperatures encountered due to the heat transmitted from compressed air on the aircraft, and air resistance, required the development of fuels with improved thermal stability and higher flash points. Although JP-7 also meets the operational demands for hypersonic aircraft (Mach 5+), this fluid is no longer produced. Currently, there is a desire in the hypersonic vehicle community to replace JP-7 with the rocket propellant RP-2; however, research and testing is necessary to determine whether this substitution will be possible. In this paper, we apply the advanced distillation curve method to a representative sample of the hypersonic vehicle fuel JP-7. Specifically, we present the thermodynamically consistent distillation curve and use the composition channel to characterize the curve in terms of composition and available energy content. We then compare the results with previous measurements performed on the rocket propellants RP-1 and RP-2. This work provides a basis of comparison among these fuels in terms of the fundamental thermophysical properties. This comparison will be critical in determining the applicability of substitute fuels and the refinement of future fuels for hypersonic vehicles.

Hypersonic flight

Aerodynamic heating

Rocket (weapon)

Rocket propellant

Scramjet

Kerosene

10.1021/ef900096q

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Citations (65)

Thermochemical Characterization of Bio- and Petro-diesel Fuels Using a Novel Laser-Heating Technique

Energy & Fuels (2015)

Cary Presser Ashot Nazarian Thomas J. Bruno Jacolin A. Murray John L. Molloy

A state-of-the-art, rapid laser-heating technique, referred to as the laser-driven thermal reactor, was used to characterize National Institute of Standards and Technology Standard Reference Material (SRM) diesel and biodiesel fuels, as well as a prototype biodiesel fuel. Also described are the various issues associated with carrying out these measurements under different operating conditions (i.e., temperature, pressure, heating rate, and sample mass). The technique provides measurement of various relevant thermochemical characteristics; for this investigation the focus was on the sample endothermic/exothermic behavior, specific heat release rate, and total specific heat release. The experimental apparatus consists of a copper sphere-shaped reactor mounted within a vacuum chamber, along with integrated optical, gas-supply, and computer-controlled data-acquisition subsystems. At the center of the reactor, the sample and substrate rest on a thermocouple. The reactor is heated from opposing sides by a near-infrared laser to achieve nearly uniform sample temperature. The change in sample temperature with time (i.e., thermogram) is recorded and compared to a baseline (no sample) thermogram obtained prior to the experiment, and then processed (using an equation for thermal energy conservation) for the thermochemical information of interest. Results indicated that the baseline is affected by residue remaining after completion of reactions and a change in the oxide layer of the reactor sphere outer surface. Thus, the sphere must be pre-oxidized in air using the laser prior to any sample or baseline measurement. This investigation provides preliminary evaluation of SRM biodiesel fuels, with the results being consistent with distillation curve work reported in the literature.

Characterization

10.1021/acs.energyfuels.5b00835

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Citations (5)

Comparison of JP-8 and JP-8+100 with the Advanced Distillation Curve Approach

Energy & Fuels (2012)

Thomas J. Bruno Kathryn R. Abel Jennifer R. Riggs

Additive packages are used with aviation kerosenes to achieve performance enhancements, such as higher or lower operating temperatures or increased lubricity. An additive that is used to increase operating temperatures for heat sink applications is the +100 additive that is added to JP-8. As part of a large effort on the characterization of JP-8, we measured the effect of the +100 additive on the volatility of JP-8 by use of the composition-explicit or advanced distillation curve approach. We found that the vaporization temperatures increased modestly in the early stages of the distillation but the difference disappeared after the 70% distillate fraction. We tracked selected components of the additive through the distillation curve and related the concentration to the temperature data grid. This allowed us to determine that the heaviest components of the additive are concentrated late in the distillation curve and a significant quantity in the recovered residue. Still incomplete is our understanding of the role and disposition of the oligomer component of the +100 additive. However, some preliminary viscosity and density measurements are provided to suggest what the fate of this component might be.

Lubricity

Vaporization

Continuous distillation

Fraction (chemistry)

10.1021/ef301107z

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Citations (13)

Measuring the distillation curves of non-homogeneous fluids: Method and case study of two pyrolysis oils

Fuel (2017)

Megan E. Harries Armando G. McDonald Thomas J. Bruno

10.1016/j.fuel.2017.04.066

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Citations (6)

Stabilization of Biodiesel Fuel at Elevated Temperature with Hydrogen Donors: Evaluation with the Advanced Distillation Curve Method † Contribution of the United States government; not subject to copyright in the United States.

Energy & Fuels (2009)

Thomas J. Bruno Arron Wolk Alexander Naydich

Recently, we introduced the concept of an advanced distillation curve measurement. The new metrology features several important aspects. First, we incorporate a composition explicit data channel for each distillate fraction (for both qualitative, quantitative, and trace analysis). The temperature, volume, and pressure measurements are of low uncertainty, and the temperatures are true thermodynamic state points that can be modeled with an equation of state. These two features make the measurements suitable for equation of state development. The approach also provides consistency with a century of historical data, an assessment of the energy content of each distillate fraction, and where needed, a corrosivity assessment of each distillate fraction. We have applied the new method to fundamental work with hydrocarbon mixtures and azeotropic mixtures, and also to real fuels. The fuels we have measured include rocket propellants, gasolines, jet fuels, diesel fuels (including oxygenated diesel fuel and biodiesel fuels), and crude oils. In this article, we show that the method can also be used to assess the combined thermal and oxidative stability of sensitive fluids such as biodiesel fuel. We also use the method to test three hydrogen donor molecules (1,2,3,4-tetrahydroquinoline (THQ), 1,2,3,4-tetrahydronaphthalene, and trans-decahydronaphthalene) for use as potential stabilizers for biodiesel fuel with this new method.

Jet fuel

Fraction (chemistry)

Mole fraction

10.1021/ef800740d

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Citations (43)

Compositional Analysis and Advanced Distillation Curve for Mixed Alcohols Produced via Syngas on a K-CoMoS_xCatalyst

Energy & Fuels (2013)

Jesse E. Hensley Tara M. Lovestead Earl Christensen Abhijit Dutta Thomas J. Bruno

The distillation behavior of mixed alcohols was studied by use of the Advanced Distillation Curve (ADC) methodology. Crude mixed alcohols (oxygenates) were generated from syngas over a potassium-promoted cobalt–molybdenum-sulfide catalyst and assayed for major and minor products. Distillation (boiling) curves were generated for the crude mixed oxygenate products and composition channel data were collected. The crude mixed alcohols consisted primarily of methanol with significant quantities of ethanol, 1-propanol, 1-butanol, methyl acetate, and ethyl acetate. These six species constitute 93.7%–95.8% (mass/mass) of the total product. Ester, ether, and aldehyde impurities were identified, as well as thiols and organic sulfides. Considering just the alcohol products without impurities, these can be blended into gasoline at 8.5% (v/v) and meet the requirements of the Octamix waiver if an appropriate corrosion inhibitor were also included (the blend would contain 3.0%–3.4% methanol, >2.5% higher alcohols (v/v), and a total oxygen content of 3.7% (mass/mass)). Distillation targeted at 50% methanol removal increased the volume of product that could be blended to over 9% (v/v). Methanol, aldehydes, and dimethyl sulfide were the first to vaporize from the mixture, and all C4+ alcohols remained within the last 20% of the distilled volume. Other products, including ethanol, propanols, esters, and organic sulfur species distilled over a range of boiling temperatures. ADCs suggest the presence of one or more azeotropes in the distillate, consistent with a large number of known binary azeotropes between components found in the mixed oxygenate product. Enthalpies of combustion were calculated for multiple distilled fractions and ranged from 890 kJ mol–1 in the first drop of distillate to 1150 kJ mol–1 in the first drop collected after distilling 80% of the original liquid volume. This energy density is low, compared to 91-octane gasoline at 3700 and 4940 kJ mol–1 in the first drop and at 80%, respectively. Comparisons of fractional distillation of the mixed oxygenate products showed directional agreement between experiment and simulation with Aspen Plus. This study provides useful insights into mixed oxygenate products derived from a sulfided catalyst, including considerations for process recycle, product constituents and their blending, and the applicability of distillation information from process simulators.

Oxygenate

Diisopropyl ether

10.1021/ef400252x

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Citations (9)

Thermal Decomposition Kinetics of Kerosene-Based Rocket Propellants. 3. RP-2 with Varying Concentrations of the Stabilizing Additive 1,2,3,4-Tetrahydroquinoline

Energy & Fuels (2010)

Jason A. Widegren Thomas J. Bruno

The thermal stability of the kerosene-based rocket propellant RP-2 with varying concentrations of the stabilizing additive 1,2,3,4-tetrahydroquinoline (THQ) was investigated. The mixtures (by mass) were RP-2 + 0.1% THQ, RP-2 + 0.5% THQ, RP-2 + 1% THQ, and RP-2 + 5% THQ. These were thermally stressed in sealed stainless-steel reactors at 400 °C for 1−4 h. The approximate initial pressure at the reaction temperature was 34.5 MPa (5000 psi). The extent of decomposition as a function of time was determined by analyzing the thermally stressed liquid phase by gas chromatography. The results with each THQ mixture were compared to the thermal stability of neat RP-2 under the same conditions. The thermal stability of the mixtures showed a clear dependence upon the concentration of THQ. For example, the addition of 5% THQ slowed the rate of decomposition by approximately an order of magnitude, and the addition of 0.5% THQ slowed the rate of decomposition by approximately 50%. We also report the results of another potential stabilizing additive, trans-decahydronaphthalene (decalin). We tested the thermal stability of RP-2 + 5 mass % decalin at temperatures of 375, 400, 425, and 450 °C. Unlike THQ, the addition of 5% decalin to RP-2 had no significant effect on the thermal stability of RP-2 in this temperature range.

Decalin

Thermal Stability

Kerosene

Rocket propellant

Rocket (weapon)

10.1021/ef101376k

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Citations (17)