Guangying YuMechanical and Industrial

Engineering Department,

Northeastern University,

Boston, MA 02115

Omid AskariMechanical Engineering Department,

Mississippi State University,

Starkville, MS 39762

Fatemeh HadiMechanical and Industrial

Engineering Department,

Northeastern University,

Boston, MA 02115

Ziyu WangMechanical and Industrial

Engineering Department,

Northeastern University,

Boston, MA 02115

Hameed MetghalchiMechanical and Industrial

Engineering Department,

Northeastern University,

Boston, MA 02115

Kumaran KannaiyanMechanical Engineering Department,

Texas A&M University at Qatar,

P.O. Box 23874,

Doha, Qatar

Reza SadrMechanical Engineering Department,

Texas A&M University at Qatar,

P.O. Box 23874,

Doha, Qatar

Theoretical Prediction ofLaminar Burning Speed andIgnition Delay Time ofGas-to-Liquid FuelGas-to-liquid (GTL), an alternative synthetic jet fuel derived from natural gas throughFischer–Tropsch (F–T) process, has gained significant attention due to its cleaner com-bustion characteristics when compared to conventional counterparts. The effect of chemi-cal composition on key performance aspects such as ignition delay, laminar burningspeed, and emission characteristics has been experimentally studied. However, the devel-opment of chemical mechanism to predict those parameters for GTL fuel is still in itsearly stage. The GTL aviation fuel from Syntroleum Corporation, S-8, is used in thisstudy. For theoretical predictions, a mixture of 32% iso-octane, 25% n-decane, and 43%n-dodecane by volume is considered as the surrogate for S-8 fuel. In this work, a detailedkinetics model (DKM) has been developed based on the chemical mechanisms reportedfor the GTL fuel. The DKM is employed in a constant internal energy and constantvolume reactor to predict the ignition delay times for GTL over a wide range of tempera-tures, pressures, and equivalence ratios. The ignition delay times predicted using DKMare validated with those reported in the literature. Furthermore, the steady one-dimensional premixed flame code from CANTERA is used in conjunction with the chemi-cal mechanisms to predict the laminar burning speeds for GTL fuel over a wide range ofoperating conditions. Comparison of ignition delay and laminar burning speed showsthat the Ranzi et al. mechanism has a better agreement with the available experimentaldata, and therefore is used for further evaluation in this study. [DOI: 10.1115/1.4033984]

Keywords: ignition delay time, laminar burning speed, detailed kinetics model, chemicalmechanism, gas-to-liquid, theoretical prediction, experimental data

Introduction

GTL fuel has gained considerable attention in recent years dueto its clean combustion behavior when compared to the conven-tional fuels. GTL fuel synthesized from natural gas through F–Tprocess not only contains less sulfur and aromatic compounds butalso contributes less NOx and particulate formation [1,2]. Overthe years, the scope for deriving high value products from naturalgas [3–6] has attracted the pioneers in GTL production technol-ogy, such as Syntroleum, Shell, Sasol, and Chevron, to build GTLplants across the globe [7]. GTL fuels from different companiesmay have difference in their chemical compositions since they gothrough different F–T process; however, the fuel physical proper-ties are within the stipulated range for the aviation fuels. The eco-nomics and benefits of producing GTL fuel from natural gas havebeen studied by different groups [8,9]. The different aspects of thecombustion performance and emissions of GTL fuel as an alterna-tive fuel for automobile [10–18] and aviation [19–26] engineswere also investigated and compared with those of the traditionalfuels. In this work, the GTL fuel from Syntroleum Corporation,

S-8, is used. A brief review of literature pertaining to aviationGTL fuel (S-8) is presented next as it is of interest to this work.

To investigate the effect of chemical composition on the com-bustion behavior, Kahandawala et al. [19] measured the ignitionand emissions characteristics of S-8, JP-8, 2-methylheptane, and amixture of heptane and toluene using a single-pulse reflectedshock tube. They observed similar ignition delay times betweenthe fuels; however, the soot and polycyclic aromatic hydrocarbonswere reported to be lower for S-8 than those of JP-8. Balaguruna-than and Flora [20] used a shock tube to measure the ignitiondelay time for JP-8 and its alternatives and got almost identicalignition delays. Kumar and Sung [21] have done experimentalstudy of auto-ignition characteristics of GTL and conventionalfuel/air mixtures and have observed two-stage ignition delayresponse. Their further study on laminar burning speed indicatedthat S-8 produces a robust flame comparing with Jet-A [22].Wang and Oehlschlaeger [23] have investigated the ignitionbehavior of several conventional and GTL fuels using a heatedshock tube. Their ignition delay time measurements were almostthe same for GTL and Jet-A at temperatures higher than 1000 K.However, at lower temperatures, significant differences wereobserved between ignition delay time of GTL and Jet-A fuels.Kick et al. [27] have focused on the laminar burning speed of dif-ferent ratios of GTL and 1-hexanol mixtures. Hui et al. [28] have

Contributed by the Advanced Energy Systems Division of ASME for publicationin the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received June 8,2016; final manuscript received June 14, 2016; published online July 12, 2016.Assoc. Editor: Arash Dahi Taleghani.

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compared the combustion characteristics of alternative jet fuels.The laminar flame speeds measured for conventional and alterna-tive jet fuels were similar, although the ignition delay times of thelatter were shorter than those of the former. Vukadinovic et al.[29] measured the laminar burning speed and Markstein numberin a cubic vessel using the optical laser method. Ji et al. [30]investigated the laminar burning speed of jet fuel and its alterna-tives and found a 5–8% higher in laminar burning speed of syn-thetic and biofuels than standard jet fuel–air flames at elevatedtemperatures of the unburned mixtures. Singh et al. [31] measuredthe laminar flame speeds and Markstein lengths of n-decane, Jet-A, and S-8 and got similar laminar burning speed for equivalenceratio from 0.8 to 1.6.

In order to simulate the combustion behavior of GTL fuel, manygroups tried to find a surrogate mixture for GTL fuels. Huber et al.[32] provided surrogates for GTL fuel based on the thermophysi-cal properties incorporating with the volatility data. Naik et al.[33] came up with three-component surrogates (iso-octane, n-decane, and n-dodecane) for S-8 and Shell GTL fuels. They vali-dated their chemical kinetic mechanism using the available experi-mental data from the literature. Dooley et al. [34] considered amixture of iso-octane and n-dodecane as surrogates and validatedtheir predictions with the experimental data reported by Wang andOehlschlaeger [23]. Slavinskaya et al. [35] came up with anothersurrogate for GTL composed of n-decane, n-propylcyclohexane,and iso-octane. The chemical mechanism for the surrogates is vali-dated by comparing the ignition delay time and laminar burningspeed with the experimental data from the literature. Yu et al. [36]created a surrogate mixture of n-dodecane and 2,5-dimethyhexane(one of the octane’s isomers), and their predictions compared wellwith the experimental data from the literature. Dagaut et al. [37]investigated the mole fraction of the major species, ignition delaytimes, and the laminar burning speed of GTL fuel. They also stud-ied the kinetics of oxidation of Shell GTL blended with hexanolboth experimentally and theoretically [38]. Later, they comparedthe concentration profiles for the oxidation of GTL and Jet-A, andcalculated the ignition delay times [39]. Zhu et al. [40] studied theignition delay times for conventional jet fuels, alternative fuels(derived from natural gas and coal), and their blends using shock-tube/laser-absorption methods in various initial conditions. Theyobserved similar trends of ignition delay time between the fuelswith a small and evident difference in their activation energy.

Although there are some theoretical studies on the ignition delaytime and laminar burning speed of GTL fuels, they are all doneunder certain temperatures, pressures, and equivalence ratios. Acomprehensive study on the behavior of ignition delay time andlaminar burning speed over a wide range of temperatures, pressures,and equivalence ratios has not been conducted yet. This serves asthe motivation for the present study. The ignition delay time andlaminar burning speed of GTL/air mixtures are predicted over awide range of operating conditions. The GTL fuel from SyntroleumCorporation, S-8, is represented by a surrogate mixture in this study.The GTL fuel properties and its chemical composition are based onthe reports from Air Force Research Laboratory (AFRL) [41,42]. Inthis work, a DKM has been developed based on the existing infor-mation on the chemical kinetics for the GTL jet fuel. The DKM pre-dictions of ignition delay time and laminar burning speed arecompared with those obtained using different chemical mechanisms[33,34,36,43] for the GTL fuel to highlight the predictive capabil-ities of different mechanisms with respect to the experimental data.The ignition delay time is calculated with the assumptions of con-stant volume and constant internal energy using the DKM [44]. Forlaminar burning speed prediction, the steady one-dimensional pre-mixed flame code from CANTERA [45] has been used.

DKM

The most accurate way to determine the time-dependent behav-ior of the state of a reaction system is developing a DKM for thereacting system [44]. In this study, a constant internal energy and

constant volume DKM is created to calculate the ignition delaytime. In this model, the concentrations of all the species and thesystem temperature are time-dependent variables. This modelconsists of a full set of nonlinear ordinary differential equationsfor the prediction of species concentrations and temperature viaspecies and energy balance equations, respectively. For a reactionsystem, any chemical reactions can be written as follows:

Xns

j¼1

�0jiXj $Xns

j¼1

�00jiXj; k ¼ 1;…; nr (1)

where Xj is the symbol of species j, ns is the number of species, nris the number of reactions, and �0ji and �0jk are the stoichiometriccoefficients on the reactants and products side of the equation,respectively, for species j in the reaction i. Then, the rate equationof species j can be expressed as

d Xj½ �dt¼Xnr

i¼1

�jiqi (2)

where

�ji ¼ �00ji � �0ji (3)

qi ¼ kf i

Yns

j¼1

½Xj��0ji � kri

Yns

j¼1

½Xj��00ji (4)

where d½Xj�=dt is the net molar concentration rate of species j, qi

is the rate-of-progress variable for the ith elementary reaction, andkf i and kri are the elementary forward and reverse rate coefficients,respectively. For temperature, we need an additional rate equationwhich will be derived from energy balance

_T ¼�Pns

j¼1

_njej Tð Þ

Pns

j¼1

njcvjTð Þ

(5)

where nj is mole number of species j, ejðTÞ is the specific internalenergy (per mole) of species j at temperature T, and cvj

¼ dej=dTis the specific heat at constant volume for species j. SolvingEqs. (2) and (5) simultaneously can give us the concentrations andtemperature profiles versus time, which describe the change of stateof the system. The ignition delay time was calculated when thetemperature reached a value of 400 K above the initial temperature.

The GTL fuel properties and its chemical composition havebeen provided by the AFRL [41,42]. This fuel was produced inthe U.S. from natural gas through an F–T process called low-temperature cobalt catalyst [41] in small pilot plant by Syntroleum

Table 1 Specification properties of Syntroleum S-8 fuel

Initial boiling point (K) 42610% recovered (K) 44420% recovered (K) 45350% recovered (K) 48190% recovered (K) 520Final boiling point (K) 533Flash point (K) 321Freezing point (K) 222Density at 15 �C (kg/l) 0.756Viscosity at �20 �C (mm2/s) 4.3Net heat of combustion (MJ/kg) 44.1Conductivity (pS/m) 128Lubricity test (BOCLE) wear scar (mm) 0.59Aromatics (% vol) 0.0Total sulfur (% mass) <0.0003Hydrogen content (% mass) 15.4

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in Oklahoma. The specification properties of this fuel are pre-sented in Table 1. A blend of 32% iso-octane, 25% n-decane, and43% n-dodecane [33] was employed as the surrogate for the GTLfuel chemical kinetics study. The initial mixture composition forGTL/air mixture is defined as

/ð0:32 C8H18 þ 0:25 C10H22 þ 0:43 C12H26Þþ 15:83ðO2 þ 3:76N2Þ (6)

This surrogate mixture has an empirical formula of C10:22H22:44,H=C ratio of 2.196, an estimated cetane number of 61, and amolecular weight of 145.37 g/mol.

Results and Discussion

Chemical Mechanisms Comparison. While development ofthe chemical mechanism of GTL fuel is in its initial stage, thereare several mechanisms that can predict GTL combustion charac-teristics, such as laminar burning speed and ignition delay time[33,34,36,43]. These mechanisms are summarized in Table 2. Asshown in this table, in terms of computational time, Dooley et al.mechanism [34] is the most expensive mechanism due to the largenumber of species, and Yu et al. mechanism [36] is the least ex-pensive mechanism. All three surrogates of iso-octane, n-decane,and n-dodecane are included in Naik et al. [33], Dooley et al. [34],and Ranzi et al. [43] mechanisms except Yu et al. mechanism [36]which only has two surrogates of 2,5-dimethylhexane and n-dodecane. So, the above proposed composition of 32% iso-octane,25% n-decane, and 43% n-dodecane is applicable for the firstthree mechanisms in Table 2. For Yu et al. mechanism [36], itsown suggested composition of 41.9% 2,5-dimethylhexane and58.1% n-dodecane has been used.

Figure 1 shows a comparison of ignition delay times betweenavailable chemical mechanisms [33,34,36,43] of GTL fuel with

the heated shock tube experimental data of Wang and Oehls-chlaeger [23] at an equivalence ratio of 1 and a pressure of 20 atmfor temperatures varying from 700 K to 1300 K. As it can be seen,Dooley et al. mechanism [34] overestimates the values of ignitiondelay time especially for low and intermediate temperatures. Fortime-dependent calculations such as ignition delay time, Naiket al. mechanism [33] is valid only for high-temperature condi-tions ðT > 1000 KÞ as shown in Fig. 1, whereas for the time-independent calculations such as laminar burning speed [46–48],it is valid for a wide range of temperatures, which will be dis-cussed later. Figure 1 also shows that both Ranzi et al. [43] andYu et al. [36] mechanisms have a good agreement with the experi-mental results but the agreement of Ranzi et al. [43] mechanismwith intermediate temperature is slightly better.

For laminar burning speed prediction, the steady one-dimensional premixed flame code from CANTERA [45] has beenused. Dooley et al. [34] mechanism due to large computationaltime has not been considered in this comparison. Figures 2 and 3show the comparison of laminar burning speed for different chem-ical mechanisms [33,36,43] over a wide range of equivalenceratios at 1 atm and at temperatures of 400 K and 473 K, respec-tively. As it can be seen, all the mechanisms are close to eachother but Ranzi et al. [43] mechanism has slightly better agree-ment with the experimental data. Since the agreement of Ranziet al. [43] mechanism with experimental data for ignition delaytime and laminar burning speed is slightly better, and also, itincludes all three surrogates of iso-octane, n-decane, and n-dodecane, therefore, it is selected for further analysis in this study.

Ignition Delay Time. Figure 4 shows the ignition delay timepredicated using Ranzi et al. [43] mechanism for a wide range oftemperatures of 650–1650 K at six different pressures of 1, 10, 20,30, 50, and 100 atm. As it can be seen that increasing the pressureat a given temperature decreases the ignition delay time or inother words, increases the auto-ignition propensity [49]. At lowtemperatures (T< 800 K), the effect of pressure on ignition delay

Table 2 Comparison of different chemical mechanisms for GTL fuel

Mechanism name Number of species Number of reactions Available GTL surrogates

Naik et al. [33] 753 7007 Iso-octane, n-decane, and n-dodecaneDooley et al. [34] 3164 21,671 Iso-octane, n-decane, and n-dodecaneRanzi et al. [43] 484 19,341 Iso-octane, n-decane, and n-dodecaneYu et al. [36] 373 2037 2,5-dimethylhexane and n-dodecane

Fig. 1 Comparison of ignition delay time between availableGTL chemical mechanisms [33,34,36,43] and experimental data[23] at equivalence ratio of 1 and pressure of 20 atm for a widerange of temperatures

Fig. 2 Comparison of laminar burning speed between GTLchemical mechanisms [33,36,43] and experimental data[22,28,30] for different equivalence ratios at pressure of 1 atmand temperature of 400 K

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time is negligible, whereas it has a significant effect at intermedi-ate and high temperatures (T> 800 K). Temperature has a veryinteresting effect on ignition delay time as shown in Fig. 4. Athigh-temperature conditions (T> 1000 K) for a given pressure,the ignition delay time decreases with an increase in temperature.In this case, the temperature has a negative dependency to ignitiondelay time. This trend is changed to positive dependency for inter-mediate temperatures and again switched to negative dependencyfor low temperatures. The change in dependency occurs at highertemperatures as pressure increases. Figure 4 also shows that pres-sure has a minor effect on ignition delay time for low tempera-tures, and the effect of pressure increases by increasing thetemperature. It can be concluded from this figure that for low-temperature conditions, the ignition delay time is a strong functionof temperature.

The ignition delay time for GTL/air mixture for a wide range oftemperatures and three different equivalence ratios is predictedusing the DKM model. The results are shown for three differentpressures of 10, 50, and 100 atm in Figs. 5–7, respectively. Asshown, at a given temperature, increasing the equivalence ratiodecreases the ignition delay time and increases the auto-ignitionpropensity. It is observed that there is also a shift in trends athigh-temperature conditions. For a pressure of 10 atm, this shiftoccurs around 1380 K as shown in Fig. 5.

Fig. 3 Comparison of laminar burning speed between GTLchemical mechanisms [33,36,43] and experimental data[22,28,29,38] for different equivalence ratios at pressure of 1atm and temperature of 473 K

Fig. 4 Theoretical ignition delay time for a wide range of pres-sures and temperatures using Ranzi et al. [43] mechanism forstoichiometric GTL/air mixture

Fig. 5 Theoretical ignition delay time for a wide range of tem-peratures at three different equivalence ratios and a pressure of10 atm using Ranzi et al. [43] mechanism for GTL/air mixture

Fig. 6 Theoretical ignition delay time for a wide range of tem-peratures at three different equivalence ratios and a pressure of50 atm using Ranzi et al. [43] mechanism for GTL/air mixture

Fig. 7 Theoretical ignition delay time for a wide range of tem-peratures at three different equivalence ratios and a pressure of100 atm using Ranzi et al. [43] mechanism for GTL/air mixture

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With an increase in pressure, the location of the shift moves tohigher temperatures. This location is called the shifting point,where the ignition delay times are almost the same for differentequivalence ratios at a given pressure and temperature. Compar-ing Figs. 5–7, it can be obviously found that the shifting pointmoves toward high-temperature direction as the pressure goes up.

Laminar Burning Speed and Flame Thickness. Figure 8shows the theoretical laminar burning speed and flame thicknessfor a wide range of equivalence ratios, from lean to rich, and dif-ferent temperatures of 400, 500, 600, 700, and 800 K at pressureof 1 atm using Ranzi et al. [43] mechanism for GTL/air mixture.The flame thickness is defined by df ¼ ðTad � TuÞ=ðdT=dxÞmax,where Tad is the adiabatic flame temperature, Tu is the unburnedtemperature, and ðdT=dxÞmax is the maximum temperature gradi-ent [50]. As it can be seen, increasing the temperature at a givenequivalence ratio increases the laminar burning speed anddecreases the flame thickness. Maximum laminar burning speedfor all temperature cases occurs at an equivalence ratio of 1.1while the minimum of flame thickness happens at an equivalenceratio of 1.2. It means that around equivalence ratio of 1.2, theflame is very vulnerable to hydrodynamic instability through thereduction of flame thickness. The laminar burning speed increasesfrom 66.8 cm/s to 267.2 cm/s as the temperature increases from400 to 800 K at an equivalence ratio of 1.1.

Effect of pressure on laminar burning speed and flame thicknessis shown in Fig. 9. As it is shown, pressure has a negative relation-ship with both laminar burning speed and flame thickness. As thepressure increases, both laminar burning speed and flame thick-ness decrease. For example, the laminar burning speed and flamethickness decrease from 112.8 to 53.8 cm/s and 0.28 to 0.028 mm,respectively, as the pressure increases from 1 to 25 atm at anequivalence ratio of 1.1. However, the rate of reduction of laminarburning speed and flame thickness becomes slower as the pressureincreases.

Conclusions

In this work, the ignition and laminar burning speed character-istics of GTL fuel were predicted by developing a DKM from theexisting mechanisms for the GTL fuel. A mixture of 32% iso-octane, 25% n-decane, and 43% n-dodecane was used as the sur-rogate fuel to mimic the chemical composition of the GTL jet fuel(S-8) from Syntroleum Corporation. Different chemical kineticmechanisms reported in the literature were tested over a widerange of operating conditions. Among them, the Ranzi et al chem-ical mechanism was found to have a better agreement with the ex-perimental data. Therefore, in this study, the laminar burningspeed and ignition delay time were investigated using CANTERAand DKM, respectively, using Ranzi’s mechanism. The key high-lights of the predictions are as follows:

� Starting from low temperature, the ignition delay time forGTL first decreases as the initial temperature increases forlow temperature (T< 800 K), then increases at intermediatetemperature (800–1000 K), and finally decreases again forhigh-temperature range (T> 1000 K). Higher pressureincreases the ignition propensity.

� A shift in trends for different equivalence ratio is observedfor GTL auto-ignition. If initial temperature is lower than theshifting temperature, higher equivalence ratio decreases theignition delay time. After temperature passed the shiftingpoint, the ignition delay time increases as the equivalence ra-tio increases.

� The laminar burning speed reaches its maximum value atequivalence ratio equal to 1.1. The highest laminar burningspeed of GTL increases from 66.8 cm/s to 267.2 cm/s as thetemperature increases from 400 to 800 K.

� The minimum of flame thickness happens at equivalence ra-tio of 1.2, where the flame is very vulnerable to hydrody-namic instability because of the reduction in flame thickness.

� Initial pressure has a negative effect on the laminar burningspeed. The laminar burning speed drops from 112.8 cm/s to53.8 cm/s as the pressure increases from 1 to 25 atm.

Acknowledgment

This paper was made possible by NPRP award (NPRP 7-1449-2-523) from Qatar National Research Fund (a member of theQatar Foundation). The statements made here are solely theresponsibility of the authors.

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022202-6 / Vol. 139, MARCH 2017 Transactions of the ASME

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