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

Mueller, Charles J.; Cannella, William J.; Bruno, Thomas J.; Bunting, Bruce; Dettman, Heather D.; Franz, James A.; Huber, Marcia L.; Natarajan, Mani; Pitz, William J.; Ratcliff, Matthew A.; Wright, Ken

doi:10.1021/ef300303e

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

Journal Article · Thu Jun 21 00:00:00 EDT 2012 · Energy and Fuels

DOI:https://doi.org/10.1021/ef300303e· OSTI ID:1050138

Mueller, Charles J.; Cannella, William J.; Bruno, Thomas J.; Bunting, Bruce; Dettman, Heather D.; Franz, James A.; Huber, Marcia L.; Natarajan, Mani; Pitz, William J.; Ratcliff, Matthew A.; Wright, Ken

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 {sup 13}C and {sup 1}H 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 No.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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1050138

Report Number(s):: NREL/JA-5400-55923; ENFUEM; TRN: US201218%%495

Journal Information:: Energy and Fuels, Vol. 26, Issue 6; ISSN 0887-0624

Country of Publication:: United States

Language:: English

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03 NATURAL GAS
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
33 ADVANCED PROPULSION SYSTEMS
ALGORITHMS
ANTIKNOCK RATINGS
CARBON
COMBUSTION
COMBUSTION PROPERTIES
DESIGN
DIESEL FUELS
DISTILLATION
ENGINES
EVAPORATION
IGNITION
IGNITION QUALITY
MIXTURES
NUCLEAR MAGNETIC RESONANCE
OPTIMIZATION
SPECTROSCOPY
TARGETS
TESTING
VOLATILITY
combustion properties
advanced distillation curve
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Title: Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

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