Review on the Relationship Between Liquid Aerospace Fuel Composition and Their Physicochemical Properties

Abstract

The development of advanced air transportation has raised new demands for high-performance liquid hydrocarbon fuels. However, the measurement of fuel properties is time-consuming, cost-intensive, and limited to the operating conditions. The physicochemical properties of aerospace fuels are directly influenced by chemical composition. Thus, a thorough investigation should be conducted on the inherent relationship between fuel properties and composition for the design and synthesis of high-grade fuels and the prediction of fuel properties in the future. This work summarized the effects of fuel composition and hydrocarbon molecular structure on the fuel physicochemical properties, including density, net heat of combustion (NHOC), low-temperature fluidity (viscosity and freezing point), flash point, and thermal-oxidative stability. Several correlations and predictions of fuel properties from chemical composition were reviewed. Additionally, we correlated the fuel properties with hydrogen/carbon molar ratios (n _H/C) and molecular weight (M). The results from the least-square method implicate that the coupling of H/C molar ratio and M is suitable for the estimation of density, NHOC, viscosity and effectiveness for the design, manufacture, and evaluation of aviation hydrocarbon fuels.

Keywords

Liquid hydrocarbon fuel / Physicochemical properties / Composition / Molecular structure / Fuel properties correlation

References

[1] Braun-Unkhoff M, Kathrotia T, Rauch B, et al. About the interaction between composition and performance of alternative jet fuels. CEAS Aeronaut J, 2016, 7(1): 83-94.

[2] Billingsley M, Edwards T, Shafer LM et al (2010) Extent and impacts of hydrocarbon fuel compositional variability for aerospace propulsion systems. In: Proceedings of the 46th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit. Tennessee, USA: 6824

[3] Vozka P, Kilaz G A review of aviation turbine fuel chemical composition-property relations. Fuel, 2020, 268: 117391.

[4] Elmalik EE, Raza B, Warrag S, et al. Role of hydrocarbon building blocks on gas-to-liquid derived synthetic jet fuel characteristics. Ind Eng Chem Res, 2014, 53(5): 1856-1865.

[5] Yang J, Xin Z, He QS, et al. An overview on performance characteristics of bio-jet fuels. Fuel, 2019, 237: 916-936.

[6] Luning Prak DJ, Romanczyk M, Wehde KE, et al. Analysis of catalytic hydrothermal conversion jet fuel and surrogate mixture formulation: components, properties, and combustion. Energy Fuels, 2017, 31(12): 13802-13814.

[7] Blakey S, Rye L, Wilson CW Aviation gas turbine alternative fuels: a review. Proc Combust Inst, 2011, 33(2): 2863-2885.

[8] Moses CA, Roets PNJ Properties, characteristics, and combustion performance of sasol fully synthetic jet fuel. J Eng Gas Turbines Power, 2009, 10(1115/1): 3028234.

[9] ASTM D7566-18 Standard specification for aviation turbine fuel containing synthesized hydrocarbons, 2018 Pennsylvania ASTM International

[10] ASTM D1655-18 Standard specification for aviation turbine fuels, 2018 Pennsylvania ASTM International

[11] Dukek WG (2011) Jet fuels. In: Kirk-Othmer Encyclopedia of Chemical Technology: Wiley, Hoboken, pp 1–31

[12] Saldana DA, Starck L, Mougin P, et al. Prediction of density and viscosity of biofuel compounds using machine learning methods. Energy Fuels, 2012, 26(4): 2416-2426.

[13] Chi H, Li GQ, Guo YS, et al. Excess molar volume along with viscosity, flash point, and refractive index for binary mixtures of cis-decalin or trans-decalin with C9 to C11 n-alkanes. J Chem Eng Data, 2013, 58(8): 2224-2232.

[14] de Lorenzi L, Fermeglia M, Torriano G Densities and viscosities of 1,1,1-trichloroethane + paraffins and + cycloparaffins at 298.15 K. J Chem Eng Data, 1994, 39(3): 483-487.

[15] Geist JM, Cannon MR Viscosities of pure hydrocarbons. Ind Eng Chem Anal Ed, 1946, 18(10): 611-613.

[16] Jia TH, Gong S, Pan L, et al. Impact of deep hydrogenation on jet fuel oxidation and deposition. Fuel, 2020, 264: 116843.

[17] Chevalier JLE, Petrino PJ, Gaston-Bonhomme YH Viscosity and density of some aliphatic, cyclic, and aromatic hydrocarbons binary liquid mixtures. J Chem Eng Data, 1990, 35(2): 206-212.

[18] Edwards T, Maurice LQ Surrogate mixtures to represent complex aviation and rocket fuels. J Propuls Power, 2001, 17(2): 461-466.

[19] Al-Nuaimi IA, Bohra M, Selam M, et al. Optimization of the aromatic/paraffinic composition of synthetic jet fuels. Chem Eng Technol, 2016, 39(12): 2217-2228.

[20] Holley AT, Dong Y, Andac MG, et al. Ignition and extinction of non-premixed flames of single-component liquid hydrocarbons, jet fuels, and their surrogates. Proc Combust Inst, 2007, 31(1): 1205-1213.

[21] Nakakita K, Akihama K, Weissman W, et al. Effect of the hydrocarbon molecular structure in diesel fuel on the in-cylinder soot formation and exhaust emissions. Int J Engine Res, 2005, 6(3): 187-205.

[22] Zhang C, Hui X, Lin YZ, et al. Recent development in studies of alternative jet fuel combustion: progress, challenges, and opportunities. Renew Sustain Energy Rev, 2016, 54: 120-138.

[23] Wu ZY, Mao YB, Raza M, et al. Surrogate fuels for RP-3 kerosene formulated by emulating molecular structures, functional groups, physical and chemical properties. Combust Flame, 2019, 208: 388-401.

[24] Edwards T (2002) "Kerosene" fuels for aerospace propulsion—composition and properties. In: Proceedings of the 38th AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit, Indianapolis, Indiana, USA

[25] Zuber K, Bartl P Quality control of aviation fuels. 1. Automatic simulated distillation and calculation of the vapour pressure of JP-4 aviation fuel (AVTAG) using capillary gas chromatography. Fuel, 1989, 68(5): 659-663.

[26] Burger JL, Bruno TJ Application of the advanced distillation curve method to the variability of jet fuels. Energy Fuels, 2012, 26(6): 3661-3671.

[27] Bowden JN, Westbrook SR, LePera ME (1988) A survey of JP-8 and JP-5 properties. DTIC Document (Interim Report BFLRF No. 253). www.dtic.mil/dtic/tr/fulltext/u2/a207721.pdf. Accessed 24 May 2018

[28] Lovestead TM, Bruno TJ 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, 23(7): 3637-3644.

[29] Outcalt S, Laesecke A, Freund MB Density and speed of sound measurements of jet A and S-8 aviation turbine fuels. Energy Fuels, 2009, 23(3): 1626-1633.

[30] Lei Z, Lu CB, An GJ, et al. Comparative study on combustion and explosion characteristics of high flash point jet fuel. Procedia Eng, 2014, 84: 377-383.

[31] Irvine S, Schoettmer A, Bates R et al (2004) History of sulfur content effects on the thermal stability of RP-1 under heated conditions. 40th AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit, Fort Lauderdale, Florida, USA:3879

[32] Zhang XW, Pan L, Wang L, et al. Review on synthesis and properties of high-energy-density liquid fuels: hydrocarbons, nanofluids and energetic ionic liquids. Chem Eng Sci, 2018, 180: 95-125.

[33] Chung HS, Chen CSH, Kremer RA, et al. Recent developments in high-energy density liquid hydrocarbon fuels. Energy Fuels, 1999, 13(3): 641-649.

[34] Burdette GW, Lander HR, McCoy JR High-energy fuels for cruise missiles. J Energy, 1978, 2(5): 289-292.

[35] Pan L, Xie JJ, Nie GK, et al. Zeolite catalytic synthesis of high-performance jet-fuel-range spiro-fuel by one-pot Mannich–Diels–Alder reaction. AIChE J, 2020, 66(1): e16789.

[36] Xie JJ, Zhang XW, Pan L, et al. Renewable high-density spiro-fuels from lignocellulose-derived cyclic ketones. Chem Commun, 2017, 53(74): 10303-10305.

[37] von R Schleyer P, A simple preparation of adamantane. J Am Chem Soc, 1957, 79(12): 3292.

[38] Fort RC, Schleyer PR Adamantane: consequences of the diamondoid structure. Chem Rev, 1964, 64(3): 277-300.

[39] Schwertfeger H, Fokin A, Schreiner P Diamonds are a chemist's best friend: diamondoid chemistry beyond adamantane. Angew Chem Int Ed, 2008, 47(6): 1022-1036.

[40] Marchand AP CHEMISTRY: diamondoid hydrocarbons-delving into nature's bounty. Science, 2003, 299(5603): 52-53.

[41] Dahl JE Isolation and structure of higher diamondoids, nanometer-sized diamond molecules. Science, 2003, 299(5603): 96-99.

[42] Bren VA, Dubonosov AD, Minkin VI, et al. Norbornadiene–quadricyclane: an effective molecular system for the storage of solar energy. Russ Chem Rev, 1991, 60(5): 451-469.

[43] Bach RD, Schilke IL, Schlegel HB The energetics of valence isomerization in the norbornadiene–quadricyclane system. J Org Chem, 1996, 61(14): 4845-4847.

[44] Dubonosov AD, Bren VA, Chernoivanov VA Norbornadiene–quadricyclane as an abiotic system for the storage of solar energy. Russ Chem Rev, 2002, 71(11): 917-927.

[45] Pan L, Feng R, Peng H, et al. A solar-energy-derived strained hydrocarbon as an energetic hypergolic fuel. RSC Adv, 2014, 4(92): 50998-51001.

[46] Simmons HE, Smith RD A new synthesis of cyclopropanes from olefins. J Am Chem Soc, 1958, 80(19): 5323-5324.

[47] Simmons HE, Smith RD A new synthesis of cyclopropanes 1. J Am Chem Soc, 1959, 81(16): 4256-4264.

[48] Oh CH, Park DI, Ryu JH, et al. Syntheses and characterization of cyclopropane-fused hydrocarbons as new high energetic materials. Bull Korean Chem Soc, 2007, 28(2): 322-324.

[49] Shelley MD, El-Halwagi MM Component-less design of recovery and allocation systems: a functionality-based clustering approach. Comput Chem Eng, 2000, 24(9–10): 2081-2091.

[50] Cookson DJ, Lloyd CP, Smith BE Investigation of the chemical basis of kerosene (jet fuel) specification properties. Energy Fuels, 1987, 1(5): 438-447.

[51] Cookson DJ, Lloyd CP, Smith BE Investigation of the chemical basis of diesel fuel properties. Energy Fuels, 1988, 2(6): 854-860.

[52] Cookson DJ, Smith BE Calculation of jet and diesel fuel properties using carbon-13 NMR spectroscopy. Energy Fuels, 1990, 4(2): 152-156.

[53] Cookson DJ, Iliopoulos P, Smith BE Composition-property relations for jet and diesel fuels of variable boiling range. Fuel, 1995, 74(1): 70-78.

[54] Liu GZ, Wang L, Qu HJ, et al. Artificial neural network approaches on composition–property relationships of jet fuels based on GC–MS. Fuel, 2007, 86(16): 2551-2559.

[55] Shi XP, Li HJ, Song ZY, et al. Quantitative composition-property relationship of aviation hydrocarbon fuel based on comprehensive two-dimensional gas chromatography with mass spectrometry and flame ionization detector. Fuel, 2017, 200: 395-406.

[56] Morris RE, Hammond MH, Cramer JA, et al. Rapid fuel quality surveillance through chemometric modeling of near-infrared spectra. Energy Fuels, 2009, 23(3): 1610-1618.

[57] Cramer JA, Morris RE, Rose-Pehrsson SL Use of genetic algorithms to improve partial least squares fuel property and synthetic fuel modeling from near-infrared spectra. Energy Fuels, 2010, 24(10): 5560-5572.

[58] Scheuermann SS, Forster S, Eibl S In-depth interpretation of mid-infrared spectra of various synthetic fuels for the chemometric prediction of aviation fuel blend properties. Energy Fuels, 2017, 31(3): 2934-2943.

[59] Gülüm M, Bilgin A Density, flash point and heating value variations of corn oil biodiesel–diesel fuel blends. Fuel Process Technol, 2015, 134: 456-464.

[60] Yue L, Li GQ, He GJ, et al. Impacts of hydrogen to carbon ratio (H/C) on fundamental properties and supercritical cracking performance of hydrocarbon fuels. Chem Eng J, 2016, 283: 1216-1223.

[61] Chen XY, Gao JJ, Lu YZ, et al. Acylation desulfurization of heavy cracking oil as a supplementary oil upgrading pathway. Fuel Process Technol, 2015, 130: 7-11.

[62] Annamalai K, Sweeten JM, Ramalingam SC Technical notes: estimation of gross heating values of biomass fuels. Trans ASAE, 1987, 30(4): 1205-1208.

[63] Albahri TA Method for predicting the standard net heat of combustion for pure hydrocarbons from their molecular structure. Energy Convers Manag, 2013, 76: 1143-1149.

[64] Blakey S, Wilson CW, Farmery M, et al. Fuel effects on range versus payload for modern jet aircraft. Aeronaut J, 2011, 115(1172): 627-634.

[65] Chuck CJ, Donnelly J The compatibility of potential bioderived fuels with Jet A-1 aviation kerosene. Appl Energy, 2014, 118: 83-91.

[66] Rothberg S, Jessup RS Net heat of combustion of AN-F-58 aircraft fuels. Ind Eng Chem, 1951, 43(4): 981-985.

[67] Antoine AC (1980) Use of petroleum-based correlations and estimation methods for synthetic fuels. NASA Technical Memorandum 81533. https://ntrs.nasa.gov/citations/ 19800019008. Accessed 1 June 1980

[68] Solash J, Hazlett R, Hall J, et al. Relation between fuel properties and chemical composition. 1. Jet fuels from coal, oil shale and tar sands. Fuel, 1978, 57(9): 521-528.

[69] Nie GK, Zhang XW, Pan L, et al. Hydrogenated intramolecular cyclization of diphenylmethane derivatives for synthesizing high-density biofuel. Chem Eng Sci, 2017, 173: 91-97.

[70] Savos’kin MV, Kapkan LM, Vaiman GE, et al. New approaches to the development of high-performance hydrocarbon propellants. Russ J Appl Chem, 2007, 80(1): 31-37.

[71] ASTM D3338/D3338M-20 Standard test method for estimation of net heat of combustion of aviation fuels. ASTM International, Pennsylvania., 2020

[72] ASTM D4529–17 Standard test method for estimation of net heat of combustion of aviation fuels, 2017 Pennsylvania ASTM International

[73] Fodor GE, Kohl KB Analysis of middle distillate fuels by midband infrared spectroscopy. Energy Fuels, 1993, 7(5): 598-601.

[74] Xie JJ, Zhang XW, Liu YK, et al. Synthesis of high-density liquid fuel via Diels-Alder reaction of dicyclopentadiene and lignocellulose-derived 2-methylfuran. Catal Today, 2019, 319: 139-144.

[75] Wang L, Zhang XW, Zou JJ, et al. Acid-catalyzed isomerization of tetrahydrotricyclopentadiene: synthesis of high-energy-density liquid fuel. Energy Fuels, 2009, 23(5): 2383-2388.

[76] Lamprecht D Fischer–Tropsch fuel for use by the US military as battlefield-use fuel of the future. Energy Fuels, 2007, 21(3): 1448-1453.

[77] Knothe G, Steidley KR Kinematic viscosity of biodiesel fuel components and related compounds. Influence of compound structure and comparison to petrodiesel fuel components. Fuel, 2005, 84(9): 1059-1065.

[78] Balster LM, Corporan E, DeWitt MJ, et al. Development of an advanced, thermally stable, coal-based jet fuel. Fuel Process Technol, 2008, 89(4): 364-378.

[79] Cai GQ, Liu ZF, Zhang LZ, et al. Quantitative structure–property relationship model for hydrocarbon liquid viscosity prediction. Energy Fuels, 2018, 32(3): 3290-3298.

[80] Jeihouni Y, Pischinger S, Ruhkamp L et al (2011) Relationship between fuel properties and sensitivity analysis of non-aromatic and aromatic fuels used in a single cylinder heavy duty diesel engine. SAE Technical Paper: 2011-01-0333, Warrendale, PA, USA

[81] Dixon JA, Clark SGII Physical properties of high molecular weight alkylbenzenes and alkylcyclohexanes. J Chem Eng Data, 1959, 4(1): 94-96.

[82] Grunberg L, Nissan AH Mixture law for viscosity. Nature, 1949, 164(4175): 799-800.

[83] Allen CAW, Watts KC, Ackman RG, et al. Predicting the viscosity of biodiesel fuels from their fatty acid ester composition. Fuel, 1999, 78(11): 1319-1326.

[84] Yuan W, Hansen AC, Zhang Q Predicting the temperature dependent viscosity of biodiesel fuels. Fuel, 2009, 88(6): 1120-1126.

[85] ASTM D2386-19 Standard test method for freezing point of aviation fuels, 2019 Pennsylvania ASTM International

[86] Affens WA, Hall JM, Holt S, et al. Effect of composition on freezing points of model hydrocarbon fuels. Fuel, 1984, 63(4): 543-547.

[87] Duong LH, Fujita O, Reksowardojo IK, et al. Experimental investigation of the effects of cycloparaffins and aromatics on the sooting tendency and the freezing point of soap-derived biokerosene and normal paraffins. Fuel, 2016, 185: 855-862.

[88] Coetzer RLJ, Joubert TS, Viljoen CL, et al. Response surface models for synthetic jet fuel properties. Appl Petrochem Res, 2018, 8(1): 39-53.

[89] Vozka P, Šimáček P, Kilaz G Impact of HEFA feedstocks on fuel composition and properties in blends with jet A. Energy Fuels, 2018, 32(11): 11595-11606.

[90] Robota HJ, Alger JC, Shafer L Converting algal triglycerides to diesel and HEFA jet fuel fractions. Energy Fuels, 2013, 27(2): 985-996.

[91] Corporan E, Edwards T, Shafer L, et al. Chemical, thermal stability, seal swell, and emissions studies of alternative jet fuels. Energy Fuels, 2011, 25(3): 955-966.

[92] Han PJ, Nie GK, Xie JJ, et al. Synthesis of high-density biofuel with excellent low-temperature properties from lignocellulose-derived feedstock. Fuel Process Technol, 2017, 163: 45-50.

[93] Nie GK, Zhang XW, Pan L, et al. One-pot production of branched decalins as high-density jet fuel from monocyclic alkanes and alcohols. Chem Eng Sci, 2018, 180: 64-69.

[94] Hong TD, Soerawidjaja TH, Reksowardojo IK, et al. A study on developing aviation biofuel for the tropics: production process: experimental and theoretical evaluation of their blends with fossil kerosene. Chem Eng Process: Process Intensif, 2013, 74: 124-130.

[95] AlMulla HA, Albahri TA Predicting the properties of petroleum blends. Petrol Sci Technol, 2017, 35(8): 775-782.

[96] Aleme HG, Barbeira PJS Determination of flash point and cetane index in diesel using distillation curves and multivariate calibration. Fuel, 2012, 102: 129-134.

[97] Phoon LY, Mustaffa AA, Hashim H, et al. A review of flash point prediction models for flammable liquid mixtures. Ind Eng Chem Res, 2014, 53(32): 12553-12565.

[98] Poor HM, Sadrameli SM Calculation and prediction of binary mixture flash point using correlative and predictive local composition models. Fluid Phase Equilib, 2017, 440: 95-102.

[99] Affens WA, McLaren GW Flammability properties of hydrocarbon solutions in air. J Chem Eng Data, 1972, 17(4): 482-488.

[100] Shepherd JE, Nuyt CD, Lee JJ et al (2000) Flash point and chemical composition of aviation kerosene (Jet A). Explosion Dynamics Laboratory Report FM99-4, California, USA. https://authors.library.caltech.edu/25832/. Accessed 26 May 2000

[101] Saldana DA, Starck L, Mougin P, et al. Prediction of flash points for fuel mixtures using machine learning and a novel equation. Energy Fuels, 2013, 27(7): 3811-3820.

[102] Ding C, He YP, Yin JS, et al. Study on the pressure dependence of boiling point, flashpoint, and lower flammability limit at low ambient pressure. Ind Eng Chem Res, 2015, 54(6): 1899-1907.

[103] Albahri TA Flammability characteristics of pure hydrocarbons. Chem Eng Sci, 2003, 58(16): 3629-3641.

[104] Katritzky AR, Petrukhin R, Jain R, et al. QSPR analysis of flash points. J Chem Inf Comput Sci, 2001, 41(6): 1521-1530.

[105] Wickey RO, Chittenden DH Flash points of blends correlated. Hydrocarb Process, 1963, 42(6): 157-158.

[106] Vidal M, Rogers WJ, Holste JC, et al. A review of estimation methods for flash points and flammability limits. Proc Saf Prog, 2004, 23(1): 47-55.

[107] Liu XS, Liu ZY Research progress on flash point prediction. J Chem Eng Data, 2010, 55(9): 2943-2950.

[108] Song CS, Eser S, Schobert HH, et al. Pyrolytic degradation studies of a coal-derived and a petroleum-derived aviation jet fuel. Energy Fuels, 1993, 7(2): 234-243.

[109] Ben Amara A, Kaoubi S, Starck L Toward an optimal formulation of alternative jet fuels: enhanced oxidation and thermal stability by the addition of cyclic molecules. Fuel, 2016, 173: 98-105.

[110] DeWitt MJ, West Z, Zabarnick S, et al. Effect of aromatics on the thermal-oxidative stability of synthetic paraffinic kerosene. Energy Fuels, 2014, 28(6): 3696-3703.

[111] van der Westhuizen R, Ajam M, de Coning P, et al. Comprehensive two-dimensional gas chromatography for the analysis of synthetic and crude-derived jet fuels. J Chromatogr A, 2011, 1218(28): 4478-4486.

[112] Adams RK, Zabarnick S, West ZJ, et al. Chemical analysis of jet fuel polar, heteroatomic species via high-performance liquid chromatography with electrospray ionization–mass spectrometric detection. Energy Fuels, 2013, 27(5): 2390-2398.

[113] Beaver B, Gao L, Burgess-Clifford C, et al. On the mechanisms of formation of thermal oxidative deposits in jet fuels. Are unified mechanisms possible for both storage and thermal oxidative deposit formation for middle distillate fuels?. Energy Fuels, 2005, 19(4): 1574-1579.

[114] Klettlinger J, Rich R, Yen C et al (2011) Thermal stability testing of Fischer-Tropsch fuel and various blends with Jet A, as well as aromatic blend additives. In: Proceedings of the IEEE 2011 Energy Tech, May 25–26, 2011. Cleveland, OH

[115] Pullen J, Saeed K An overview of biodiesel oxidation stability. Renew Sustain Energy Rev, 2012, 16(8): 5924-5950.

[116] Berkhous SK Thermal oxidative stability of coal-based JP-900 jet fuel: impact on selected physical properties, 2007 Pennsylvania, The Pennsylvania State University

[117] Knothe G Some aspects of biodiesel oxidative stability. Fuel Process Technol, 2007, 88(7): 669-677.

[118] Chatelain K, Nicolle A, Ben Amara A, et al. Wide range experimental and kinetic modeling study of chain length impact on n-alkanes autoxidation. Energy Fuels, 2016

[119] Chatelain K, Nicolle A, Ben Amara A, et al. Structure–reactivity relationships in fuel stability: experimental and kinetic modeling study of isoparaffin autoxidation. Energy Fuels, 2018, 32(9): 9415-9426.

[120] Larsen RG, Thorpe RE, Armfield FA Oxidation characteristics of pure hydrocarbons. Ind Eng Chem, 1942, 34(2): 183-193.

[121] Rawson PM, Stansfield CA, Webster RL, et al. The oxidative stability of synthetic fuels and fuel blends with monoaromatic blending components. Fuel, 2015, 161: 97-104.