Thermochemical Properties of Jet Fuels. Rui Xu, Hai Wang, Med Colket, Tim Edwards. July 6, 2015
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1 Thermochemical Properties of Jet Fuels Rui Xu, Hai Wang, Med Colket, Tim Edwards July 6, 2015 Two types of fuels are investigated in National Jet Fuel Combustion Program (NJFCP): 1) Category A: conventional petroleum- derived fuels 2) Category C: alternative fuels having properties outside the experience base. Nine fuels are considered in this report. They are listed in Table 1. The composition of these fuels may be found in the Appendix. The average molecular formula is calculated from the molecular weight and hydrogen mass fraction. Table 1. List of fuels considered. Name POSF# Description Average MW (g/mol) Formula A JP8 (best case) C 10.8 H A Jet A (middle case) C 11.4 H A JP5 (worse case) C 12.0 H C Gevo ATJ C 12.5 H C Bimodal fuel C14/TMB C 12.3 H C High viscosity C 12.8 H C Low cetane, broad boiling C 11.4 H C Flat boiling C 9.7 H C Virent HDO SK C 11.9 H The standard enthalpy of formation is determined from the lower heating value (LHV), enthalpy of evaporation (H v ) and molecular weight. Unfortunately, the latent enthalpy of evaporation is unavailable and has to be estimated based on literature data. Chickos et al. 1 determined the H v values for several representative jet fuels. Figure 1 shows these values as a function of molecular weight of four multicomponent aviation and rocket fuels along with some representative pure hydrocarbon compounds. Clearly, H v increases almost linearly with molecular weight for each type of hydrocarbon compounds. Aromatic compounds tend to have a larger enthalpy of evaporation than paraffins and cycloparaffins of comparable molecular weight. The data may be correlated by H v (kj/mol) = MW (g/mol) y A (1) where y A is the total mass fraction of the aromatic compounds. 1 Chickos, J. S., Zhao, H. "Measurement of the vaporization enthalpy of complex mixtures by correlation- gas chromatography. The vaporization enthalpy of RP- 1, JP- 7, and JP- 8 rocket and jet fuels at T= K." Energy & fuels 19 (2005)
2 Enthalpy of Evaporation, H v (kj/mol) RP1 JP7 JP8 RJ4 Paraffins and cycloparaffins Aromatics Molecular Weight, MW (g/mol) Figure 1. Enthalpy of evaporation versus molecular weight. H v,calc (kj/mol) Paraffins and cycloparaffins Aromatics RP1 JP7 JP8 RJ H v,expt (kj/mol) Figure 2. Calculated versus experimental enthalpy of evaporation. Table 2 summarizes the enthalpy of evaporation estimated from the above equation for fuels listed in Table 1, along with the LHV values, approximate integer molecular formula, and the standard enthalpy of formation. The use of approximate integer molecular formula is necessary because many existing computer codes can only take such a formula as the input. When using the integer formula, one must consider the difference of the actual and approximate molecular weight when determining the unburned fuel- oxidizer composition, as will be discussed later. Table 2 shows that the H v values are no larger than 1% of the LHV value. For this reason, the maximum error of 15% in an estimated H v value by equation (1) leads to a negligible difference in the enthalpy of combustion of vapor- phase fuels (approximately 0.05 MJ/kg or < 0.15%). Table 2. Some key thermochemical properties. Fuel POSF# Approximate Integer Formula MW app a (g/mol) LHV (MJ/kg) H v b (MJ/kg) Δ f H o 298 c (kcal/mol) Δ f H o 298/#C (kcal/mol) A C 11 H A C 11 H A C 12 H C C 13 H C C 13 H C C 13 H C C 11 H C C 10 H C C 12 H a Approximate molecular weight based on the integer formula. b Estimated from eq (1). c Derived from LHV, approximate integer formula and H v. 2
3 The specific heat and entropy may be estimated by defining a thermochemical surrogate, as shown in Table 3. For each fuel, a neat reference compound of molecular weight similar to the mean molecular weight of a class of similar compounds (e.g., n- alkane) is assigned to that class. Only major compound classes are considered. Attention has been placed on matching the mean molecular weight of the thermodynamic surrogate with that of the real fuel. Table 4 lists the thermochemical property values for the reference compounds considered. The thermochemical properties of the jet fuels are listed in Tables 5 through 13, and the property data are presented in the form of NASA polynomials in Table 14. The adiabatic flame temperature (T ad ) is calculated for the nine fuels in air at 1 atm pressure. Figures 3-11 shows the adiabatic flame temperature plotted as a function of the equivalence ratio. Figure 12 collects all curves into one plot. Clearly, the T ad values of all nine fuels are similar over the entire range of equivalence ratio, and peak within K. Given the small difference in the adiabatic flame temperature, it is unlikely that differences observed in the combustion behavior of these fuels, if any, is attributable to the difference in their thermochemical properties. The use of the thermochemical properties requires a careful consideration of the actual molecular weight of the fuel and approximate molecular weight due to the use of integer molecular formula. The rule is always to use the actual mass of the fuel in the calculation of composition and convert the masses of fuel and oxidizer to their respective mole fractions using the approximate molecular weight of the fuel. 3
4 Table 3. Thermochemical surrogate composition in mole fractions. Name POSF# Composition Average Formula A % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- C 10.5 H 21.2 undecane (ic 11 H 24 ) % n- undecane (nc 11 H 24 ) % butyl- cyclohexane (MC 10 H 20 ) A % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- C 10.8 H 21.1 dodecane (ic 12 H 26 ) % n- undecane (nc 11 H 24 ) % pentyl- cyclohexane (MC 11 H 22 ) A % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- C 11.5 H 21.6 tridecane (ic 13 H 28 ) % n- dodecane (nc 12 H 26 ) % hexyl- cyclohexane (MC 12 H 24 ) % methyl- dicyclohexane (DC 13 H 24 ) C % iso- dodecane (ic 12 H 26 ) % iso- hexadecane C 12.5 H 27.1 (ic 16 H 34 ) C % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- C 12.6 H 24.9 tetradecane (ic 14 H 30 ) C % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- C 12.5 H 24.6 pentadecane (ic 15 H 32 ) % n- dodecane (nc 12 H 26 ) % hexyl- cyclohexane (MC 12 H 24 ) % dicyclohexane (DC 12 H 22 ) C % iso- nonane (ic 9 H 20 ) % iso- denane (ic 10 H 22 ) C 11.3 H % iso- undecane (ic 11 H 24 ) % iso- dodecane (ic 12 H 26 ) % iso- hexadecane (ic 16 H 34 ) C % 1,2,4- trimethylbenzene (C 9 H 12 ) % iso- denane (ic 10 H 22 ) % n- denane (ic 10 H 22 ) C 9.7 H 18.6 C % iso- dodecane (ic 12 H 26 ) % hexyl- cyclohexane (MC 12 H 24 ) % dicyclohexane (DC 12 H 22 ) C 12.0 H
5 Table 4. Thermochemical data of reference species. Species! S!"# (cal/mol- K) C p (cal/mol- K) 300 K 500 K 1000 K 1500 K 2000 K Reference/ comments n- undecane Burcat & Ruscic 2 n- dodecane Burcat & Ruscic 2 iso- octane Burcat & Ruscic 2 iso- nonane Group additivity a iso- denane Group additivity a iso- undecane Group additivity a iso- dodecane Group additivity a iso- tridecane Group additivity a iso- tetradecane Group additivity a iso- pentadecane Group additivity a iso- hexadecane Group additivity a butyl- cyclohexane JetSurf pentyl- cyclohexane Group additivity b hexyl- cyclohexane Group additivity b dicyclohexane Group additivity c methyl- dicyclohexane Group additivity c 1,2,4- Trimethylbenzene Burcat & Ruscic 2 a Drived from iso- octane. b Derived from butyl- cyclohexane. c Derived from cyclohexane and butyl- cyclohexane. 2 Burcat, A., Ruscic, B. Third millenium ideal gas and condensed phase thermochemical database for combustion with updates from active thermochemical tables. Argonne, IL: Argonne National Laboratory, Wang, H., Dames, E., Sirjean, B., Sheen, D. A., Tangko, R., Violi, A. et al. (2010). A high temperature chemical kinetic model of n- alkane (up to n- dodecane), cyclohexane, and methyl-, ethyl-, n- propyl and n- butyl- cyclohexane oxidation, JetSurF version 2.0; September 19, URL ( 0). 5
6 Table 5. Thermochemical properties of POSF10264 (A1) POSF10264 = 11 C(S) + 11 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
7 Table 6. Thermochemical properties of POSF10325 (A2) POSF10325 = 11 C(S) + 11 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
8 Table 7. Thermochemical properties of POSF10289 (A3) POSF10289 = 12 C(S) H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
9 Table 8. Thermochemical properties of POSF11498 (C1) POSF11498 = 13 C(S) + 14 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
10 Table 9. Thermochemical properties of POSF12223 (C2) POSF12223 = 13 C(S) + 13 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
11 Table 10. Thermochemical properties of POSF12341 (C3) POSF12341 = 13 C(S) H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
12 Table 11. Thermochemical properties of POSF12344 (C4) POSF12344 = 11 C(S) + 12 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
13 Table 12. Thermochemical properties of POSF12345 (C5) POSF12345 = 10 C(S) H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
14 Table 13. Thermochemical properties of POSF (C6) POSF10279 = 12 C(S) + 12 H2 T Cp S H(T)-H(298) Hf Gf (K) (cal/mol-k) (cal/mol-k) (kcal/mol) (kcal/mol) (kcal/mol)
15 Table 14. NASA Polynomials for fuels considered. POSF10264 S07/15C 11H G E E E E E E E E E E E E E E+02 4 POSF10325 S07/15C 11H G E E E E E E E E E E E E E E+02 4 POSF10289 S07/15C 12H G E E E E E E E E E E E E E E+02 4 POSF11498 S07/15C 13H G E E E E E E E E E E E E E E+02 4 POSF12223 S07/15C 13H G E E E E E E E E E E E E E E+02 4 POSF12341 S07/15C 13H G E E E E E E E E E E E E E E+02 4 POSF12344 S07/15C 11H G E E E E E E E E E E E E E E+02 4 POSF12345 S07/15C 10H G E E E E E E E E E E E E E E+01 4 POSF10279 S07/15C 12H G E E E E E E E E E E E E E E
16 Adiabatic Flame Temperature, T ad (K) POSF10264 (A1) Equivalence Ratio, φ Figure 3. Adiabatic flame temperature of POSF10264 (A1) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF10289 (A3) Equivalence Ratio, φ Figure 5. Adiabatic flame temperature of POSF10289 (A3) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF10325 (A2) Equivalence Ratio, φ Figure 4. Adiabatic flame temperature of POSF10325 (A2) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF11498 (C1) Equivalence Ratio, φ Figure 6. Adiabatic flame temperature of POSF11498 (C1) in air (p = 1 atm, T 0 = 298 K). 16
17 Adiabatic Flame Temperature, T ad (K) POSF12223 (C2) Equivalence Ratio, φ Figure 7. Adiabatic flame temperature of POSF12223 (C2) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF12341 (C3) Equivalence Ratio, φ Figure 8. Adiabatic flame temperature of POSF12341 (C3) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF12344 (C4) Equivalence Ratio, φ Figure 9. Adiabatic flame temperature of POSF12344 (C4) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) POSF12345 (C5) Equivalence Ratio, φ Figure 10. Adiabatic flame temperature of POSF12345 (C5) in air (p = 1 atm, T 0 = 298 K). 17
18 Adiabatic Flame Temperature, T ad (K) POSF (C6) Equivalence Ratio, φ Figure 11. Adiabatic flame temperature of POSF (C6) in air (p = 1 atm, T 0 = 298 K). Adiabatic Flame Temperature, T ad (K) All Fuels A1 A2 A3 C1 C2 C3 C4 C5 C Equivalence Ratio, φ Figure 12. Comparison of adiabatic flame temperatures of selected jet fuels in air (p = 1 atm, T 0 = 298 K). 18
19 Appendix Composition pie charts of selected fuels Cycloaromaqc Dicycloparaffin s s Alkylbenzenes POSF10264 (A1) Others Monocyclopar affins iso- Paraffins n- Paraffins Figure A1. Composition pie chart of POSF10264 (A1) Cycloaromaqc s Dicycloparaffin s Others POSF10325 (A2) Alkylbenzenes iso- Paraffins Monocyclopar affins n- Paraffins Figure A2. Composition pie chart of POSF10325 (A2) 19
20 Cycloaromaqc s POSF10289 (A3) Others Dicycloparaffi ns Alkylbenzenes iso- Paraffins n- Paraffins Monocyclopar affins Figure A3. Composition pie chart of POSF10289 (A3) POSF11498 (C1) others iso- Paraffins Figure A4. Composition pie chart of POSF11498 (C1) 20
21 n- Paraffins others POSF12223 (C2) Alkylbenzenes iso- Paraffins Figure A5. Composition pie chart of POSF12223 (C2) n- Paraffins Cycloaromaqc s Alkylbenzenes Dicycloparaffin s others POSF12341 (C3) iso- Paraffins Monocyclopar affins Figure A6. Composition pie chart of POSF12341 (C3) 21
22 POSF12344 (C4) others iso- Paraffins Figure A7. Composition pie chart of POSF12344 (C4) n- Paraffins others POSF12345 (C5) Alkylbenzenes iso- Paraffins Figure A8. Composition pie chart of POSF12345 (C5) 22
23 iso- Paraffins n- Paraffins POSF (C6) Others Dicycloparaffi ns Monocyclopar affins Figure A9. Composition pie chart of POSF (C6) 23
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