Diesel Surrogate Fuels for Engine Testing and Chemical-Kinetic Modeling: Compositions and Properties

Energy and Fuels

Volumn 30, Issue 2, 2016, Pages 1445-1461

  Mueller, Charles J ^a   Cannella, William J ^b   Bays, J Timothy ^c   Bruno, Thomas J ^d   Defabio, Kathy ^b   Dettman, Heather D ^e   Gieleciak, Rafal M ^e   Huber, Marcia L ^d   Kweon, Chol Bum ^f   McConnell, Steven S ^g   Pitz, William J ^h   Ratcliff, Matthew A ⁱ  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b CHEVRON ENERGY TECHNOLOGY COMPANY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^e NATURAL RESOURCES CANADA   (Canada)

^f U S ARMY RESEARCH LABORATORY   (United States)

^g Marathon Petroleum Company   (United States)

^h LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

ⁱ NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BLENDING; COMBUSTION; DIESEL FUELS; ENGINE CYLINDERS; ENGINES;

CHEMICAL KINETIC MODEL; DIESEL SURROGATE FUELS; PERFORMANCE CHARACTERISTICS; PHYSICAL AND CHEMICAL PROPERTIES; PROPERTY MEASUREMENT; SINGLE CYLINDER ENGINE; STRUCTURAL CHARACTERISTICS; ULTRA-LOW SULFUR DIESEL;

FUELS;

EID: 84959018395     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/acs.energyfuels.5b02879     Document Type: Article

References (86)

1. Gieleciak, R. and Fairbridge, C. Detailed Hydrocarbon Analysis of FACE Diesel Fuels Using Comprehensive Two-Dimensional Gas Chromatography; CDEV-2013-2065-RT; CanmetENERGY: Devon, Alberta, Canada, 2013; http://www.crcao.org/publications/advancedVehiclesFuelsLubricants/FACE/GCxGC%20analysis%20of%20FACE%20fuels%20-RG%20v4%200%20Nov2013.pdf.
2. Gieleciak, R. and Oro, N. A Study of FID Response Factor of GC×GC Systems for Hydrocarbon Compound Classes Existing in Diesel Fractions, CDEV-2013-1979-RT; CanmetENERGY: Devon, Alberta, Canada, 2013.
3. Lemmon, E. W., Huber, M. L., and McLinden, M. O. NIST Reference fluid thermodynamic and transport properties database (REFPROP), NIST Standard Reference Database 23, Version 9.1; National Institute of Standards and Technology: Gaithersburg, MD, USA, 2013.
4. Reiter, A. M.; Wallek, T.; Pfennig, A.; Zeymer, M. Surrogate Generation and Evaluation for Diesel Fuel Energy Fuels 2015, 29 (7) 4181-4192 10.1021/acs.energyfuels.5b00422
5. Pitz, W. J.; Mueller, C. J. Recent progress in the development of diesel surrogate fuels Prog. Energy Combust. Sci. 2011, 37 (3) 330-350 10.1016/j.pecs.2010.06.004
6. Luo, J.; Yao, M.; Liu, H. A Reduced Chemical Kinetic Mechanism for Low Temperature Diesel Combustion and Soot Emissions Combust. Sci. Technol. 2014, 186 (12) 1975-1990 10.1080/00102202.2014.945024
7. Wang, H.; Jiao, Q.; Yao, M. F.; Yang, B. B.; Qiu, L.; Reitz, R. D. Development of an n-heptane/toluene/polyaromatic hydrocarbon mechanism and its application for combustion and soot prediction Int. J. Engine Res. 2013, 14 (5) 434-451 10.1177/1468087412471056
8. Pei, Y.; Mehl, M.; Liu, W.; Lu, T.; Pitz, W. J.; Som, S. A Multicomponent Blend as a Diesel Fuel Surrogate for Compression Ignition Engine Applications J. Eng. Gas Turbines Power 2015, 137 (11) 111502 10.1115/1.4030416
9. Pang, K. M.; Poon, H. M.; Ng, H. K.; Gan, S.; Schramm, J. Soot Formation Modeling of n-Dodecane and Diesel Sprays under Engine-Like Conditions, SAE Technical Paper 2015-24-2468; SAE International: Warrendale, PA, USA, 2015; DOI: 10.4271/2015-24-2468.
10. Su, X.; Ra, Y.; Reitz, R. D. A Surrogate Fuel Formulation Approach for Real Transportation Fuels with Application to Multi-Dimensional Engine Simulations SAE Int. J. Fuels Lubr. 2014, 7 (1) 236-249 10.4271/2014-01-1464
11. Ranzi, E.; Frassoldati, A.; Stagni, A.; Pelucchi, M.; Cuoci, A.; Faravelli, T. Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels Int. J. Chem. Kinet. 2014, 46 (9) 512-542 10.1002/kin.20867
12. Lin, R. H.; Tavlarides, L. L. Thermophysical properties needed for the development of the supercritical diesel combustion technology: Evaluation of diesel fuel surrogate models J. Supercrit. Fluids 2012, 71, 136-146 10.1016/j.supflu.2012.08.003
13. Kwak, K. H.; Jung, D.; Borgnakke, C. Enhanced spray and evaporation model with multi-fuel mixtures for direct injection internal combustion engines Int. J. Engine Res. 2014, 15 (4) 488-503 10.1177/1468087413495203
14. Galle, J.; Verschaeren, R.; Verhelst, S. The Behavior of a Simplified Spray Model for Different Diesel and Bio-Diesel Surrogates, SAE Technical Paper 2015-01-0950; SAE International: Warrendale, PA, USA, 2015; DOI: 10.4271/2015-01-0950.
15. Puduppakkam, K.; Naik, C.; Meeks, E.; Krenn, C.; Kroiss, R.; Gelbmann, J.; Pessl, G. Predictive Combustion and Emissions Simulations for a High Performance Diesel Engine Using a Detailed Fuel Combustion Model, SAE Technical Paper 2014-01-2570; SAE International: Warrendale, PA, USA, 2014; DOI: 10.4271/2014-01-2570.
16. Naik, C. V.; Puduppakkam, K.; Meeks, E. Simulation and Analysis of In-Cylinder Soot Formation in a Low Temperature Combustion Diesel Engine Using a Detailed Reaction Mechanism SAE Int. J. Engines 2013, 6 (2) 1190-1201 10.4271/2013-01-1565
17. Krishnasamy, A.; Reitz, R. D.; Willems, W.; Kurtz, E. Surrogate Diesel Fuel Models for Low Temperature Combustion, SAE Technical Paper 2013-01-1092; SAE International: Warrendale, PA, USA, 2013; DOI: 10.4271/2013-01-1092.
18. McNenly, M. J.; Whitesides, R. A.; Flowers, D. L. Faster solvers for large kinetic mechanisms using adaptive preconditioners Proc. Combust. Inst. 2015, 35, 581-587 10.1016/j.proci.2014.05.113
19. Perini, F.; Krishnasamy, A.; Ra, Y.; Reitz, R. D. Computationally Efficient Simulation of Multicomponent Fuel Combustion Using a Sparse Analytical Jacobian Chemistry Solver and High-Dimensional Clustering J. Eng. Gas Turbines Power 2014, 136 (9) 091515 10.1115/1.4027280
20. Dumitrescu, C. E.; Polonowski, C.; Fisher, B. T.; Cheng, A. S.; Lilik, G. K.; Mueller, C. J. An Experimental Study of Diesel-Fuel Property Effects on Mixing-Controlled Combustion in a Heavy-Duty Optical CI Engine SAE Int. J. Fuels Lubr. 2014, 7 (1) 65-81 10.4271/2014-01-1260
21. Zhu, Y.; Davidson, D. F.; Hanson, R. K. Pyrolysis and oxidation of decalin at elevated pressures: A shock-tube study Combust. Flame 2014, 161 (2) 371-383 10.1016/j.combustflame.2013.09.005
22. Haylett, D. R.; Davidson, D. F.; Hanson, R. K. Ignition delay times of low-vapor-pressure fuels measured using an aerosol shock tube Combust. Flame 2012, 159 (2) 552-561 10.1016/j.combustflame.2011.08.021
23. Botero, M. L.; Mosbach, S.; Kraft, M. Sooting tendency of paraffin components of diesel and gasoline in diffusion flames Fuel 2014, 126, 8-15 10.1016/j.fuel.2014.02.005
24. Bruno, T. J.; Fortin, T. J.; Lovestead, T. M.; Widegren, J. A. Chemical and Thermophysical Characterization of 1,3,5-Triisopropylcyclohexane J. Chem. Eng. Data 2012, 57 (8) 2343-2349 10.1021/je3005479
25. Mueller, C. J.; Cannella, W. J.; Bruno, T. J.; Bunting, B.; Dettman, H.; Franz, J.; Huber, M. L.; Natarajan, M.; Pitz, W. J.; Ratcliff, M. A.; Wright, K. Methodology for formulating diesel surrogate fuels with accurate compositional, ignition-quality, and volatility characteristics Energy Fuels 2012, 26 (6) 3284-3303 10.1021/ef300303e
26. Hochhauser, A. M. Review of prior studies of fuel effects on vehicle emissions, E-84; Coordinating Research Council: Alpharetta, GA, USA, 2008; http://www.crcao.org/publications/emissions/index.html.
27. Shapiro, F. R. The Yale Book of Quotations. Yale University Press: New Haven, CT, USA, 2006.
28. Dryer, F. L. Chemical kinetic and combustion characteristics of transportation fuels Proc. Combust. Inst. 2015, 35 (1) 117-144 10.1016/j.proci.2014.09.008
29. Lu, T.; Law, C. K. Toward accommodating realistic fuel chemistry in large-scale computations Prog. Energy Combust. Sci. 2009, 35 (2) 192-215 10.1016/j.pecs.2008.10.002
30. Standard specification for diesel fuel oils, ASTM Standard D975-15a; ASTM International: West Conshohocken, PA, USA, 2015; DOI: 10.1520/D0975.
31. Farrell, J. T.; Cernansky, N. P.; Dryer, F. L.; Friend, D. G.; Hergart, C. A.; Law, C. K.; McDavid, R. M.; Mueller, C. J.; Patel, A. K.; Pitsch, H. Development of an experimental database and kinetic models for surrogate diesel fuels, SAE Technical Paper 2007-01-0201; SAE International: Warrendale, PA, USA, 2007; DOI: 10.4271/2007-01-0201.
32. Wallace, L. A.; Renz, M. C. Use of column chromatography to improve the ignition delay characteristics of impure methylcyclohexane in the ASTM D7170 FIT combustion analyzer, Report to ASTM Subcommittee D02.01; Dixie Services: Galena Park, TX, USA, 2008.
33. Japanwala, S.; Chung, K. H.; Dettman, H. D.; Gray, M. R. Quality of distillates from repeated recycle of residue Energy Fuels 2002, 16 (2) 477-484 10.1021/ef010234j
34. Standard test methods for instrumental determination of carbon, hydrogen, and nitrogen in petroleum products and lubricants, ASTM Standard D5291-10; ASTM International: West Conshohocken, PA, USA, 2010,: DOI: 10.1520/D5291.
35. Rowley, R. L.; Wilding, W. V.; Knotts, T. A.; Giles, N. DIPPR Project 801: Evaluated Process Design Data, http://www.aiche.org/dippr/projects/801.
36. Westbrook, C. K.; Pitz, W. J.; Mehl, M.; Curran, H. J. Detailed chemical kinetic reaction mechanisms for primary reference fuels for diesel cetane number and spark-ignition octane number Proc. Combust. Inst. 2011, 33, 185-192 10.1016/j.proci.2010.05.087
37. Primary Reference Fuels (PRF) + PAH mechanism, Version 1412; The CRECK Modeling Group, Milano, Italy, December 2014; http://creckmodeling.chem.polimi.it/index.php/menu-kinetics/menu-kinetics-detailed-mechanisms/menu-kinetics-prf-pah-mechanism. Accessed Oct. 27, 2015.
38. Sarathy, S. M.; Westbrook, C. K.; Mehl, M.; Pitz, W. J.; Togbé, C.; Dagaut, P.; Wang, H.; Oehlschlaeger, M. A.; Niemann, U.; Seshadri, K.; Veloo, P. S.; Ji, C.; Egolfopoulos, F. N.; Lu, T. Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 Combust. Flame 2011, 158, 2338-2357 10.1016/j.combustflame.2011.05.007
39. Westbrook, C. K.; Pitz, W. J.; Herbinet, O.; Curran, H. J.; Silke, E. J. A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane Combust. Flame 2009, 156 (1) 181-199 10.1016/j.combustflame.2008.07.014
40. LLNL Chemical Kinetic Mechanisms, Lawrence Livermore National Laboratory, Livermore, CA, USA; https://combustion.llnl.gov/. Accessed Oct. 27, 2015.
41. Fournet, R.; Battin-Leclerc, F.; Glaude, P. A.; Judenherc, B.; Warth, V.; Côme, G. M.; Scacchi, G.; Ristori, A.; Pengloan, G.; Dagaut, P.; Cathonnet, M. The gas-phase oxidation of n-hexadecane Int. J. Chem. Kinet. 2001, 33 (10) 574-586 10.1002/kin.1053
42. Yanowitz, J.; Ratcliff, M. A.; McCormick, R. L.; Taylor, J. D.; Murphy, M. J. Compendium of experimental cetane numbers, TP-5400-61693; National Renewable Energy Laboratory: Golden, CO, USA, 2014.
43. Oehlschlaeger, M. A.; Steinberg, J.; Westbrook, C. K.; Pitz, W. J. The autoignition of iso-cetane at high to moderate temperatures and elevated pressures: Shock tube experiments and kinetic modeling Combust. Flame 2009, 156 (11) 2165-2172 10.1016/j.combustflame.2009.05.007
44. Ranzi, E.; Frassoldati, A.; Faravelli, T.; Cuoci, A. Lumped Kinetic Modeling of the Oxidation of Isocetane (2,2,4,4,6,8,8-Heptamethylnonane) in a Jet-Stirred Reactor (JSR) Energy Fuels 2009, 23, 5287-5289 10.1021/ef900815j
45. Weber, B. W.; Pitz, W. J.; Mehl, M.; Silke, E. J.; Davis, A. C.; Sung, C. J. Experiments and modeling of the autoignition of methylcyclohexane at high pressure Combust. Flame 2014, 161 (8) 1972-1983 10.1016/j.combustflame.2014.01.018
46. Mechanism of Real Transportation Fuels (Gasoline, Jet Fuels, Diesel: PRFs, heavy n-alkanes, Isocetane, Decalin, Tetralin, etc.); Version 1412, December 2014, The CRECK Modeling Group, http://creckmodeling.chem.polimi.it/index.php/menu-kinetics/menu-kinetics-detailed-mechanisms/menu-kinetics-prf-pah-real-fuels-mechanism. Accessed Oct. 27, 2015.
47. Honnet, S.; Seshadri, K.; Niemann, U.; Peters, N. A surrogate fuel for kerosene Proc. Combust. Inst. 2009, 32 (1) 485-492 10.1016/j.proci.2008.06.218
48. Bounaceur, R.; Glaude, P. A.; Fournet, R.; Battin-Leclerc, F.; Jay, S.; Pires Da Cruz, A. Kinetic modelling of a surrogate diesel fuel applied to 3D auto-ignition in HCCI engines Int. J. Veh. Des. 2007, 44 (1/2) 124-142 10.1504/IJVD.2007.013222
49. Wang, H.; Warner, S. J.; Oehlschlaeger, M. A.; Bounaceur, R.; Biet, J.; Glaude, P. A.; Battin-Leclerc, F. An experimental and kinetic modeling study of the autoignition of alpha-methylnaphthalene/air and alpha-methylnaphthalene/n-decane/air mixtures at elevated pressures Combust. Flame 2010, 157 (10) 1976-1988 10.1016/j.combustflame.2010.04.007
50. Linstrom, P. J.; Mallard, W. G. NIST Chemistry WebBook, NIST Standard Reference Database No. 69; National Institute of Standards and Technology, Gaithersburg, MD, USA, http://webbook.nist.gov. Accessed Oct. 27, 2015.
51. Gough, R. V.; Widegren, J. A.; Bruno, T. J. Thermal Decomposition Kinetics of 1,3,5-Triisopropylcyclohexane Ind. Eng. Chem. Res. 2013, 52 (24) 8200-8205 10.1021/ie400903z
52. Gieleciak, R. M. Analysis and purity estimation of products of hydrogenation of phenanthrene, presentation to CRC Project AVFL-18a Panel, Sep. 26, 2013.
53. Heyne, J. S.; Boehman, A. L.; Kirby, S. Autoignition studies of trans-and cis-decalin in an ignition quality tester (IQT) and the development of a high thermal stability unifuel/single battlefield fuel Energy Fuels 2009, 23, 5879-5885 10.1021/ef900715m
54. Standard test method for determination of ignition delay and derived cetane number (DCN) of diesel fuel oils by combustion in a constant volume chamber, ASTM Standard D6890-13b; ASTM International: West Conshohocken, PA, USA, 2013; DOI: 10.1520/D6890.
55. Bruno, T. J.; Ott, L. S.; Smith, B. L.; Lovestead, T. M. Complex fluid analysis with the advanced distillation curve approach Anal. Chem. 2010, 82, 777-783 10.1021/ac902002j
56. Bruno, T. J.; Ott, L. S.; Lovestead, T. M.; Huber, M. L. The composition explicit distillation curve technique: Relating chemical analysis and physical properties of complex fluids J. Chromatogr. A 2010, 1217 (16) 2703-2715 10.1016/j.chroma.2009.11.030
57. Bruno, T. J.; Ott, L. S.; Lovestead, T. M.; Huber, M. L. Relating complex fluid composition and thermophysical properties with the advanced distillation curve approach Chem. Eng. Technol. 2010, 33 (3) 363-376 10.1002/ceat.200900562
58. Standard test method for density, relative density, and API gravity of liquids by digital density meter, ASTM Standard D4052-11; ASTM International: West Conshohocken, PA, USA, 2011; DOI: 10.1520/D4052.
59. Mendenhall, G. D. Eastern Sources, Spring Valley, NY, USA; http://www.easternsourcess.com/. Accessed Oct. 14, 2015.
60. Fisher Scientific. https://www.fishersci.com/us/en/home.html. Accessed Oct. 14, 2015.
61. Sigma Aldrich. http://www.sigmaaldrich.com/united-states.html. Accessed Oct. 14, 2015.
62. TCI America. http://www.tcichemicals.com/en/us/. Accessed Oct. 14, 2015.
63. Gieleciak, R. M. The purity of [palette] compounds based on GC×GC-FID analysis, presentation to CRC Project AVFL-18a Panel, Sep. 20, 2014.
64. Gieleciak, R. M. 2-Methylheptadecane, presentation to CRC Project AVFL-18a Panel, Oct. 22, 2014.
65. Chemical Hazards and Toxic Substances, U.S. Department of Labor, Occupational Safety & Health Administration (OSHA), Washington, DC, USA; https://www.osha.gov/SLTC/hazardoustoxicsubstances/. Accessed Oct. 26, 2015
66. Jackson, H. L.; McCormack, W. B.; Rondestvedt, C. S.; Smeltz, K. C.; Viele, I. E. Control of peroxidizable compounds J. Chem. Educ. 1970, 47 (3) A175 10.1021/ed047pA175
67. Türker, L.; Variş, S. JP-900 Hydroperoxidation and Decomposition Propellants, Explos., Pyrotech. 2014, 39 (2) 211-216 10.1002/prep.201300137
68. Safety Data Sheet for 1-Methylnaphthalene, Version 5.11; Sigma-Aldrich: St. Louis, MO, USA, 2014.
69. Gieleciak, R.; Hager, D. Estimation of purity of compounds for diesel fuel surrogate blends, Division Report Devon 10-68 (CF); CanmetENERGY; Devon, Alberta, Canada, 2010.
70. Standard test method for determination of total sulfur in light hydrocarbons, spark ignition engine fuel, diesel engine fuel, and engine oil by ultraviolet fluorescence, ASTM Standard D5453-12; ASTM International: West Conshohocken, PA, USA, 2012; DOI: 10.1520/D5453.
71. Matzke, M.; Litzow, U.; Jess, A.; Caprotti, R.; Balfour, G. Diesel Lubricity Requirements of Future Fuel Injection Equipment SAE Int. J. Fuels Lubr. 2009, 2 (1) 273-286 10.4271/2009-01-0848
72. Ghosh, P.; Jaffe, S. B. Detailed composition-based model for predicting the cetane number of diesel fuels Ind. Eng. Chem. Res. 2006, 45 (1) 346-351 10.1021/ie0508132
73. Standard test method for boiling range distribution of petroleum fractions by gas chromatography, ASTM Standard D2887-14; ASTM International: West Conshohocken, PA, USA, 2014; DOI: 10.1520/D2887.
74. Standard test method for distillation of petroleum products at atmospheric pressure, ASTM Standard D86-12. ASTM International: West Conshohocken, PA, USA, 2012; DOI: 10.1520/D0086.
75. Burger, J. L.; Harries, M. E.; Bruno, T. J. Characterization of Four Diesel Fuel Surrogates by the Advanced Distillation Curve Method 2015, manuscript in preparation
76. Dumitrescu, C. E.; Polonowski, C. J.; Fisher, B. T.; Lilik, G. K.; Mueller, C. J. Diesel Fuel Property Effects on In-Cylinder Liquid Penetration Length: Impact on Smoke Emissions and Equivalence Ratio Estimates at the Flame Lift-Off Length Energy Fuels 2015, 29, 7689 10.1021/acs.energyfuels.5b01754
77. Fisher, B. T.; Knothe, G.; Mueller, C. J. Liquid-phase penetration under unsteady in-cylinder conditions: Soy-and cuphea-derived biodiesel fuels versus conventional diesel Energy Fuels 2010, 24 (9) 5163-5180 10.1021/ef100594p
78. Standard test method for heat of combustion of liquid hydrocarbon fuels by bomb calorimeter (precision method), ASTM Standard D4809-09a; ASTM International: West Conshohocken, PA, USA, 2009; DOI: 10.1520/D4809.
79. Standard Test Method for Evaluating Lubricity of Diesel Fuels by the High-Frequency Reciprocating Rig (HFRR), ASTM Standard D6079-11; ASTM International: West Conshohocken, PA, USA, 2011; DOI: 10.1520/D6079.
80. Standard test method for cloud point of petroleum products (constant cooling rate method), ASTM Standard D5773-15; ASTM International: West Conshohocken, PA, USA, 2015; DOI: 10.1520/D5773.
81. Chupka, G. M.; Fouts, L.; McCormick, R. L. Effect of low-level impurities on low-temperature performance properties of biodiesel Energy Environ. Sci. 2012, 5 (9) 8734-8742 10.1039/c2ee22565d
82. Standard test method for smoke point of kerosine and aviation turbine fuel, ASTM Standard D1322-15; ASTM International: West Conshohocken, PA, USA, 2015; DOI: 10.1520/D1322.
83. Standard test method for determination of the aromatic content and polynuclear aromatic content of diesel fuels and aviation turbine fuels by supercritical fluid chromatography, ASTM Standard D5186-15; ASTM International: West Conshohocken, PA, USA, 2015,: DOI: 10.1520/D5186.
84. Standard Test Methods for Flash Point by Pensky-Martens Closed Cup Tester, ASTM Standard D93-11; ASTM International: West Conshohocken, PA, USA, 2011; DOI: 10.1520/D0093.
85. Standard Test Method for Corrosiveness to Copper from Petroleum Products by Copper Strip Test, ASTM Standard D130-10; ASTM International: West Conshohocken, PA, USA, 2010; DOI: 10.1520/D0130.
86. Standard Test Method for Kinematic Viscosity of Transparent and Opaque Liquids (and Calculation of Dynamic Viscosity), ASTM Standard D445-11a; ASTM International: West Conshohocken, PA, USA, 2011; DOI: 10.1520/D0445.