Decane oxidation in a shock tube

Decane Oxidation in a

Shock Tube

ERNA OLCHANSKI, ALEXANDER BURCAT

Faculty of Aerospace Engineering, Technion—I.I.T., Haifa 32000, Israel

Received 22 June 2004; revised 24 May 2006; accepted 25 May 2006

DOI 10.1002/kin.20204

Published online in Wiley InterScience (www.interscience.wiley.com).

ABSTRACT: The ignition delay of n-decane and oxygen diluted in argon was investigated for a

series of mixtures ranging from 0.49 to 1.5% decane and 4.16 to 23.25% O₂diluted in argon.

The temperature range was 1239–1616 K and the pressure range was 1.82–10.0 atm. All experi-

ments were performed in a heated shock-tube. An overall ignition delay equation was deduced

for 144 experiments: τ = 10⁻¹²exp(+34240/RT )[C₁₀H₂₂

]

^0.60[O₂]^−1.305[Ar]^0.08s. Product dis-

tribution from preignition periods were measured. Detailed simulation schemes available in

the literature were checked and a corrected model is proposed that ﬁts well our experiments.

ꢀ

C

2006 Wiley Periodicals, Inc. Int J Chem Kinet 38: 703–713, 2006

Ignition delay measurements were performed in a

heated shock tube by Adomeit and coworkers [12] for

n-decane/air mixtures at 12 and 50 bar pressure and

temperature range (T₅) of 700–1300 K. The purpose

of these experiments was mainly to describe a two-

step oxidation process at high- and low-temperature

regions. They found a negative temperature trend in

their ignition experiments. The number of experiments,

variety of the test-mixtures, and pressure conditions

were not sufﬁcient for statistical analysis. These re-

sults were used for decane oxidation modeling by

three groups [3,7,8]. One group [7] validated their

n-decane autoignition mechanism against these exper-

imental data in the temperature range 1000–1300 K.

It should be noticed that in the lower part of the

temperature interval (1000–1150 K), the model over-

predicted the ignition delay time. Another group [8]

proposed an oxidation mechanism, which ﬁtted well

the experimental data at temperatures 700–1250 K

with good prediction of the temperature’s negative

trend region. In all the modeling studies, the models

were compared directly against individual experiments

ratherthan anoverall experimental expression(notsup-

plied up to now), which applies to a broader range

of pressures, temperatures, and compositions. Such a

correlation was proposed by Lifshitz [10] more than

INTRODUCTION

Normal decane (C₁₀H₂₂) is one of the most obvious

ingredients of diesel fuel although its concentration in

diesel oil distillates does not exceed 3%. It was also

deﬁned as one of three ingredients (the others being

methyl naphthalene and normal heptane) and some-

timesasoneoftwoingredients(theotherbeingtoluene)

that their blend should be used to simulate diesel

fuel.

A short list of experimental and numerical stud-

ies of n-decane combustion has been reported lately

[1–9] and these include Dagaut et al. [1], Westbrook

and coworkers [2], Warnatz and coworkers [3], Battin-

Leclerc and coworkers [4,5], Lindstedt and Maurice

[6], Dryer and coworkers [7], Peters and coworkers

[8], and Wilson and coworkers [9]. In these studies,

oxidation mechanisms were validated against different

types of n-decane experiments in the gas phase, mainly

jet stirred reactors and premixed ﬂame propagation

measurements. Ignition delay times were reported at a

minimum.

Correspondence to: A. Burcat; e-mail: aer0201@tx.technion.

ac.il.

c

ꢀ

2006 Wiley Periodicals, Inc.

704

OLCHANSKI AND BURCAT

30 years ago and since then it has been extensively

used. It should be mentioned the work of Davidson

and coworkers [11] where the authors try to corre-

late four sets of stoichiometric mixtures for four dif-

ferent normal alkanes (propane, butane, heptane, and

decane), with oxygen diluted in argon and statisti-

cally regress them together using Lifshitz’s [10] for-

mula to obtain a general correlation for autoignition of

n-alkanes. Theauthorsproposedasingleexpressionfor

all four alkanes’ ignition delay time with an activation

energy of 46 kcal/mol. They used their own experi-

ments for decane ignition, which were performed with

only one stoichiometric test-mixture of decane–O₂–Ar

under a narrow range of temperature and pressure

levels.

The purpose of the present study is to provide a set

of experiments for n-decane that can be presented with

an overall ignition delay correlation (Lifshitz formula)

in order to compare it to other hydrocarbons on similar

basis. The second purpose is to present a mechanism

that will ﬁt the experimental data. As it is well known,

the single pulse shock tube experiments are the closest

possible representation of the PSR (perfect stirred re-

actor) concept. Any other kind of combustion kinetic

experiment such as ﬂame measurements and even plug

ﬂow reactors includes some hard-to-deﬁne nonchem-

ical parameters such as ﬂow, heat transfer, and wall

reactions.

The sampling section of 0.25 long contains three

Kistler 603A piezoelectric transducers. Two transduc-

ers 0.20 m apart measure the shock velocity from

which the temperature is calculated. A third piezoelec-

tric gauge, located on the end plate, records the ignition

delay time. The pressure outputs are fed to digital oscil-

loscopes that record 12-bit traces of 4098 points, each

at 1 ꢀs intervals.

The reﬂected shock temperatures were calculated

using standard conservation equations and the ideal gas

equation of state assuming frozen chemistry.

Thermodynamic data for all the species were

taken from Burcat’s compilation [13]. The temperature

uncertainty error was 20 K.

The materials for these experiments were n-decane

product of Aldrich 99+% pure. The oxygen and argon

of pure quality (98%) were purchased from Oxygen

Stores, Haifa. The materials were used as it is with-

out further puriﬁcation. Twenty liter heated glass bulbs

were used to store the mixtures. The mixtures were

left for more than 24 h to mix. These mixtures served

as stock for the individual experiments. The analysis

of postshock gases was performed by taking samples

of the gas into preevacuated glass bulbs of ∼100 cc

and analyzed on a Hewlett-Packard 5900 model gas

chromatograph equipped with a ﬂame ionization de-

tector and containing a 6 feet long PORAPACK N

column and a PACKARD 427 gas chromatograph

withaPORAPACK Qcolumn. APerkin-Elmer/Nelson

Analytical PC Integrator was connected to the ﬂame

ionization detector of both instruments. The gas inlets

and the mixture in the bulb were heated during the

analyses with the PACKARD 427 instrument.

Some researchers claim that a mechanism is better if

it ﬁts as many experimental systems as possible. In the

end, they represent a mechanism that is a compromise

among the different available results. The question is

“What is the purpose of such a mechanism?” Our idea

is to obtain the best simulation of a PSR experiment in

order to obtain the best description of PSR conditions.

RESULTS

EXPERIMENTAL

The oxidation of decane was investigated by mea-

suring the ignition delay of n-decane–oxygen–argon

blends in a single pulse shock tube. End plate pres-

sure traces were used to measure the ignition delay as

deﬁned above. Mixtures of 0.5–1.5 mol% decane and

4.2–23 mol% oxygen diluted in argon were used at

pressures between 1.8 and 9.4 atm. Table I is a list of

the mixtures and conditions used in the experiments

as well as representative shocks from each mixture.

In Fig. 1, a least square statistical analysis of all the

144 experiments is presented in order for them to sat-

isfy the Lifshitz equation [10] of the ignition delay

time

Ignition delay experiments were performed behind re-

ﬂected shock waves in a heated single pulse shock tube.

This instrument serves as a heater in the millisecond

range, where the walls remain at constant temperature

(100^◦C in our case).

Ignition delay times, as measured in this shock-tube

study, are the time intervals between the rapid rise of

the pressure due to the shock arrival and the onset of

the pressure due to the ignition.

The shock tube is made of a 4 m long stainless

steel tube. The driven section is 2.5 m long. Mylar

diaphragms of different gauges were burst to gener-

ate the shock wave. Maximal ignition delay and cool-

ing times behind the reﬂected shocks were 2 ms. The

aerodynamic cooling achieved was ∼10⁶K/s.

ꢀ

ꢁ

E

τ (s) = A exp

+

[C₁₀H₂₂]^a[O₂]^b[Ar]^c

RT

International Journal of Chemical Kinetics DOI 10.1002/kin

DECANE OXIDATION IN A SHOCK TUBE

705

Table I Representative Experiments of n-Decane–Oxygen–Argon Mixtures

Mixture No. Symbol [Dec] (%) [O₂] (%) Num Exp.^aNum Stat.^bExperiment No. P₁(Torr) P₅(atm) T₅(K) τ (ꢀs)

1

ꢀ

1.5

23.25

31

20

8

15

29

35

40

43

49

55

59

66

68

96

99

106

111

114

117

124

128

135

139

145

150

157

159

163

167

177

182

197

51

70

251

240

71

2.70

3.24

3.82

7.25

6.25

2.57

1.82

7.01

9.29

3.13

2.37

7.57

8.09

1.81

2.28

6.63

9.11

2.31

3.17

8.2

1448

1362

1478

1384

1282

1532

1282

1270

1473

1592

1352

1432

1492

1291

1471

1239

1463

1343

1616

1427

1594

1560

1418

1481

1268

1523

1284

1452

1237

1535

60

118

36

101

314

66

657

299

35

ꢁ

h

2

0.52

8.4

19

17

ꢀꢀ

70

3

5

6

7

8

9

+

0.82

0.49

0.74

0.81

0.75

0.78

11.0

7.5

20

27

18

17

15

17

18

22

241

240

70

41

258

82

72

ꢀ

241

239

70

45

667

120

321

30

263

21

216

70

180

641

60

496

110

792

58

490

25

69

∇

12.7

4.16

7.40

17.6

242

241

72

70

r

242

241

71

10.0

2.84

2.28

8.86

6.60

2.71

1.96

2.73

2.03

3.08

68

ꢁ

241

70

ꢂ

70

^aThe actual number of experiments performed.

^bThe number of experiments used for the statistical analysis. The rest were discarded.

The overall ignition delay of decane based on a σ = 2

specie at temperature T normalized by the initial

decane concentration ([Specie]_T/[C₁₀H₂₂]₀) versus

1/T .

0.2

spread of 144 experiments is τ = 10⁻¹²

exp(+34240/RT )[C₁₀H₂₂]^{0.60 0.06}[O₂]^−1.305

0.042

0.05

[Ar]^0.08

s. The overall ignition delay of de-

cane based on a σ = 3 spread of 168 experiments is

0.09

τ = 10^−11.^{9 0.4}exp(+34600/RT )[C₁₀H₂₂]^0.66

MODELING AND CALCULATIONS

[O₂]^{−1.33 0.06}[Ar]^0.055

s.

0.068

Some experiments were conducted so that the

quenching rarefaction wave arrived before ignition oc-

curred. These experiments were called “preignition”

shocks. The postshock preignition samples of gas were

gathered and analyzed for products in a gas chromato-

graph. The postshock products detected were CO₂,

CH₄, C₂H₄, C₂H₆, C₃H₆, C₄H₆, 1-C₄H₈, 1-C₅H₁₀,

1-C₆H₁₂, 1-C₇H₁₄, and 1-C₈H₁₆. No higher prod-

ucts than C₈were detected except for decane itself.

In Figs. 2 and 3, the different intermediate oxida-

tion ingredients found in the preignition gas chro-

matographic analysis are shown as concentration of

The modeling of n-decane worth mentioning is the

Westbrook’s[2], Battin-Leclerc’s[4,5], Lindstedt’s[6],

and Wilson’s [9]. We have tried most of these mod-

els one way or another and found that all of them

do not ﬁt our experiments and give calculations that

are far lower from the main experimental line and/or

have a steeper activation energy. Of special interest is

the work of Battin-Leclerc and coworkers [4,5], which

was achieved using an automatic mechanism genera-

tor Exgas [3]. Some researchers envision such com-

puter programs as achieving ﬁnal/absolute answers to

kinetic problems.

International Journal of Chemical Kinetics DOI 10.1002/kin

706

OLCHANSKI AND BURCAT

ꢁ

ꢂ

C₂H₃+ O₂

CH O + CHO,

2

ꢀ

ꢁ

1015

k = 4.58 × 10¹⁶T ^−1.39exp −

RT

ꢁ

ꢂ

C₂H₄+ CH₃

C H + CH ,

2

4

ꢀ

ꢁ

9200

k = 2.27 × 10⁵T ^2.0exp −

RT

The second part of the decane-ignition scheme includes

reactions of hydrocarbons from C₆to C₂₂that are pre-

sented in Table II.

As initiation reactions in our kinetic scheme, we

have considered the following steps of n-decane

pyrolysis:

ꢁ

ꢂ

C₁₀H₂₂

C H + C H

2

5

8

17

15

13

ꢁ

ꢂ

C H + C H

3

7

ꢁ

ꢂ

C H + C H

4

9

6

Figure 1 Ignition delay times of 144 experiments with

the notation from Table I. The statistically reduced least

squares satisfy the equation τ = 10⁻¹²exp(+34240/RT )

ꢁ

ꢂ

C H₁₁+ C₅H₁₁

5

[C₁₀H₂₂]

^0.60[O₂]^−1.305[Ar]^0.08s.

with kinetic parameters close to Bikas and Peters [8]:

activation energy (81–82 kcal/mol) and preexponential

factor multiplied by 1.5–2.5 values. It should be no-

ticed that the activation energy in Battin-Leclerc and

coworkers [4,5] had higher values ∼83–87 kcal/mol

whereasLindstedtandMaurice[6]usedamuchsmaller

value for the decane pyrolysis stages, in the range of

∼68 kcal/mol. The initiation also includes the forma-

tion of three different decyl radicals (reactions 5–7 in

Table II).

The kinetic parameters of H-abstraction reactions,

followed by decyl radical formation, are proposed in

our mechanism mainly by analogy for n-heptane oxi-

dation used by Chakir et al. [18]. Some corrections are

made only on the preexponential factor (see Table II)

while the activation energy and n-parameter for tem-

perature remained without changes.

As explained in [18], the n-heptane possesses four

distinguishable H-atom sites; therefore, four heptyl

radicals are produced by H atom abstraction. The

rate constants of these reactions depend on the na-

ture of the H-abstraction site and the number of the

hydrogen atoms present in the site. As for n-pentane

H-abstraction reactions [19a], the kinetic data used

in this case were derived from recommendations of

Tamura [19b].

The problem with this automatic reaction generator

is that it gives too much attention to all the possibili-

ties of radical reactions whether they exist or not. This

causes the models to be blown up beyond proportions

to thousands of reactions that cannot be followed by

humans because of the human limitations. The conse-

quences are obvious.

The proposed mechanism was built on previous pro-

posed schemes. To keep the mechanism in manageable

conditions, we had to reduce the number of possible

isomer products, and to adjust some of the rates so

that the ﬁnal scheme will not only predict the exper-

imental Lifshitz equation of n-decane but also ﬁt the

experimental concentration of products (Figs. 2 and 3).

Equations were chosen for rate change following sensi-

tivity analysis tests that were conducted at a multitude

of temperature and conditions.

Our kinetic scheme contains 433 reactions and 69

species. The ﬁrst 270 reactions are from n-pentane

oxidation model [15], which is basically Westbrook’s

scheme [16,17]. We eliminated 2- and 3-pentyl radi-

cals and 2-pentene from this mechanism as explained

above. Only 1-pentyl and 1-pentene remained in our

n-decane mechanism. In the following reactions of

C–C₂submechanism, theparametersfromthenewGRI

(ver. 3.0) are used:

ꢁ

In [18], for n-C₇H₁₆+ H 1-C H₁₅+ H₂, A =

ꢂ

7

2.81 × 10⁷is given. For n-C₇H₁₆+ H 2-C H

+

ꢁ

ꢂ

7

15

H₂, A = 0.91 × 10⁷is given. The same is for 3-C₇H₁₅,

and for 4-C₇H₁₅, A = 4.5 × 10⁶is given. These val-

ues do not follow exactly the rules of Tamura, because

they were ﬁt for the [18] model. H abstraction by other

ꢁ

ꢂ

H + O₂

O + OH,

ꢀ

ꢁ

17040

k = 2.5 × 10¹⁶T ^−0.67exp −

RT

International Journal of Chemical Kinetics DOI 10.1002/kin

DECANE OXIDATION IN A SHOCK TUBE

707

Figure 2 Product distribution of CH₄, C₂H₄, C₃H₆, and C₄H₈species vs. calculated parameters from our model represented

by the solid inverted triangles and the least square line. Concentration of specie at temperature T normalized by the initial decane

concentration. [Color ﬁgure can be viewed in the online issue, which is available at www.interscience.wiley.com.]

radicals in their paper (CH₃, HO₂, C₂H₅) follow ex-

actly Tamura’s recommendations (A-factor according

to the number of the H-atom in every abstraction site).

Thereareﬁvedifferentdecyl-radicals, whichmaybe

formed in n-decane oxidation, although in our work we

consider as explained above only three of them, which

we considered more important (n-C₁₀H₂₁, 2-C₁₀H₂₁,

and 3-C₁₀H₂₁).

In our mechanism, the same “n” and “E_a” were used

as in [18], becausetheH-abstraction siteforC₁₀H₂₂and

C₇H₁₆are similar, but the preexponential factor A for

1-C₁₀H₂₁was slightly changed (A = 3.5 × 10⁷). Taking

into account that the 4- and 5-decyls, that were omitted,

may increase the quantity of 2- and 3-decyls, the A-

factor for 2- and 3-decyl was doubled (0.91 × 10⁷) × 2.

As a result A = 1.9 × 10⁷.

The parameters for reactions of H-abstraction with

H-radical are taken from Battin-Leclerc and cowork-

ers [4,5]. There are great differences in kinetic pa-

rameters for H-abstraction reactions with CH₃-radical

in the articles considered for n-decane oxidation

[4,5,8] and we used preexponential factors in our

scheme from [18], multiplying by 2. The preexponen-

tial factor for H-abstraction reaction by HO₂-radical

with the formation of n-decyl is taken from [4,5]

whereas the values for 2-decyl and 3-decyl forma-

tion are very different in references [4,5] and [8],

namely −4 × 10¹²and −10¹⁴, respectively. We used

A-factors for these reactions for corresponding radi-

cals by analogy to n-heptane [18].

The rate constants for isomerization of decyl-

radicals are taken according to [18], which originate

International Journal of Chemical Kinetics DOI 10.1002/kin

708

OLCHANSKI AND BURCAT

Figure 3 Product distribution of C₅H₁₀, C₆H₁₂, C₇H₁₄, and C₈H₁₆species vs. calculated parameters from our model repre-

sented by the solid inverted triangles and the least square line. [Color ﬁgure can be viewed in the online issue, which is available

at www.interscience.wiley.com.]

in Westbrook’s work, and are very close to those of

Battin-Leclerc and coworkers [4,5].

H-abstraction reactions from decenes by H, O, OH,

and CH₃-radicals are proposed to lead to only one

alkenyl radical (C₁₀H₁₉) for both decenes (C₁₀H₂₀and

C₁₀H₂₀-2). This radical is supposed to decompose in

analogy to C₇H₁₃in the n-heptane oxidation process.

The kinetic parameters for its decomposition into two

smaller parts are taken from the corresponding reac-

tions of C₇H₁₃[18,20].

As we do not take into consideration decyl-radicals

on carbons 4 and 5 in our modeling, we suppress for-

mation of some intermediate species resulting from

these radicals. To compensate the formation of some

oleﬁns, which appear in our oxidation experiments

before ignition at temperature 1020–1070 K, we

Inourscheme, itisproposedthatdecenesareformed

in reaction of decyl radicals with O₂followed by HO₂

formation. We take into consideration, in order to re-

duce redundancy, only two decenes with double bond

on the ﬁrst and second C-atoms. Kinetic parameters

for decene formation are taken by analogy for corre-

sponding heptyl reactions [18] with the correction of

the A-factor. The decenes are consumed by thermal de-

composition into smaller radicals and oleﬁns and by ad-

ditive reactions with O and OH, which are followed by

rupture of C C bonds. The rates of these reactions for

bothgroupsaretakenfrom[18]for1,2-and3-heptenes.

International Journal of Chemical Kinetics DOI 10.1002/kin

DECANE OXIDATION IN A SHOCK TUBE

709

Table II Kinetic Scheme of C₁₀–C₆Used in Our Mechanism

Reaction

A (mol/cm³)

N

E_a(kcal/mol)

Remarks

ꢁ

C₁₀H₂₂C H + C H

6.50E+16

8.50E+16

4.50E+16

4.3E+16

0.0

2.0

2.4

2.5

0.97

1.61

0.0

1.25

82.0

81.0

82.0

81.0

100.0

7.7

5.0

1.59

5.0

1.59

0.0

11.6

9.5

19.4

17.0

49.0

47.6

28.8

28.3

29.1

33.0

40.4

11.1

18.1

20.0

2.0

*b, see text

*a-139

*a-140

*a-141

[3]

*a-12, A*3

*a-13

*a-14

*a-16

*a-17

*a-18

*a-20, A*2

*a-21, A*2

*a-22, A*2

*a-24

*a-25

*a-26

ꢂ

ꢁ

2

5

8

17

15

13

C

₁₀H₂₂C H + C H

ꢂ

ꢁ

3

7

₁₀H₂₂C H + C H

ꢂ

ꢁ

4

9

6

₁₀H₂₂C H₁₁+ C₅H₁₁

ꢂ

ꢁ

5

₁₀H₂₂

C

₁₀H₂₁+ H

1.00E+15

3.51E+07

1.91E+07

7.60E+06

6.40E+05

1.05E+10

4.70E+07

6.00E+12

3.20E+12

1.12E+13

6.80E+12

2.51E+13

3.98E+13

4.00E+13

7.52E+12

1.00E+13

8.0 E+12

1.00E+13

2.00E+11

2.00E+12

3.00E+12

2.52E+16

1.60E+16

8.00E+13

4.00E+13

2.00E+13

2.00E+11

2.50E+12

2.82E+13

5.00E+13

1.29E+09

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₁-2 + H

₁₀H₂₁-3 + H

ꢁ

ꢂ

₁₀H₂₂+ H

₁₀H₂₂+ O

₁₀H₂₂+ OH

C

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₁+ H₂

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₁-2 + H₂

₁₀H₂₁-3 + H₂

₁₀H₂₁+ OH

₁₀H₂₁-2 + OH

₁₀H₂₁-3 + OH

ꢁ

ꢂ

C

₁₀H₂₁+ H₂O

₁₀H₂₁-2 + H₂O

₁₀H₂₁-3 + H₂O

ꢁ

₁₀H₂₂+ CH₃

₁₀H₂₂+ HO₂

₁₀H₂₁+ CH₄

ꢂ

ꢁ

₁₀H₂₁-2 + CH₄

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

C

₁₀H₂₁-3 + CH₄

C

₁₀H₂₁+ H₂O₂

₁₀H₂₁-2 + H₂O₂

₁₀H₂₁-3 + H₂O₂

₁₀H₂₂+ O₂

ꢁ

C

₁₀H₂₁+ HO₂

[3]

₁₀H₂₁-2 + HO₂

Est, see text

Est

₁₀H₂₁-3 + HO₂

₁₀H₂₁C H + C H

[3], A/3

*a-57

*a-58

*a-59

*a-60

*a-63

ꢂ

2

4

8 17

ꢁ

₁₀H₂₁-2 C H + C H

ꢂ

ꢁ

3

6

7

15

₁₀H₂₁-3 C H + C H

ꢂ

ꢁ

4

8

6

13

₁₀H₂₁-3 C H₁₈+ CH₃

ꢂ

9

ꢁ

ꢂ

₁₀H₂₁

C

₁₀H₂₀+ H

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₁-2

₁₀H₂₁-3

C

₁₀H₂₀+ H

₁₀H₂₀-2 + H

ꢁ

₁₀H₂₁

C

₁₀H₂₁-2

₁₀H₂₁-3

ꢂ

ꢁ

*a-64

*a-66

ꢂ

ꢁ

ꢂ

₁₀H₂₁-2

C

₁₀H₂₁-3

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₁+ O₂

₁₀H₂₁-2 + O₂

₁₀H₂₁-3 + O₂

ꢁ

C

₁₀H₂₀+ HO₂

*a-67, A*2

*a-68, A*2

*a-69, A*1.5

*a-70, A*1.5

*a-73

*a-74

*a-77, see text

*a-80

*a-83

*a-86

*a-89, A/2

*a-92, see text

*a-93

*a-94

*a-93

*a-95

*a-102

C

₁₀H₂₀+ HO₂

4.5

₁₀H₂₀-2 + HO₂

4.25

71.1

69.3

3.4

4.0

2.6

6.8

0.0

5.2

7.8

0.7

₁₀H₂₀C H₁₅+ C₃H₅

ꢂ

7

ꢁ

₁₀H₂₀-2 C H₁₃+ C₄H₇

ꢂ

₁₀H₂₀+ H

₁₀H₂₀+ O

6

C

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₁₉+ H₂

₁₀H₁₉+ OH

C₁₀H₂₀+ OH

C

₁₀H₁₉+ H₂O

C

₁₀H₂₀+ CH₃

₁₀H₂₀+ HO₂

ꢁ

₁₀H₁₉+ CH₄

ꢁ

ꢂ

₁₀H₁₉+ H₂O₂

₁₀H₂₀+ O C H + C H₁₆+ OH

ꢂ

2

3

8

ꢁ

₁₀H₂₀+ O C H + C H₁₄+ OH

ꢂ

ꢁ

3

5

7

₁₀H₂₀+ O C H + C H₁₂+ OH

ꢂ

ꢁ

4

7

6

₁₀H₂₀+ O C H + C H + OH

ꢂ

ꢁ

5

9

5 10

₁₀H₂₀+ O C H + C H + OH

ꢂ

ꢁ

4

8

6 11

₁₀H₂₀+ O C H + C H + OH

ꢂ

ꢁ

3

6

7 13

₁₀H₂₀+ O C H + C H + OH

ꢂ

2

4

8 15

ꢁ

ꢂ

₁₀H₂₀+ OH C H + C H₁₄+ H₂O

3

5

7

Continued

International Journal of Chemical Kinetics DOI 10.1002/kin

710

OLCHANSKI AND BURCAT

Table II Continued

Reaction

A (mol/cm³)

N

E_a(kcal/mol)

Remarks

*a-103

ꢁ

C₁₀H₂₀+ OH C H + C H₁₂+ H₂O

1.29E+09

4.27E+09

0.80E+14

4.00E+13

2.00E+13

2.00E+11

2.50E+12

2.82E+13

1.16E+09

2.1E+06

3.0E+06

2.5E+05

0.2E+04

0.16E+04

1.0E+13

0.5E+13

7.8E+01

2.82E+13

2.52E+13

1.0E+13

2.0E+16

8.0E+13

4.00E+13

2.00E+13

2.00E+11

2.50E+12

2.82E+13

1.29E+09

2.0E+12

2.52E+13

1.00E+12

1.00E+13

2E+16

1.25

1.05

1.25

1.05

0.0

1.25

2.4

2.0

2.6

0.0

3.3

0.0

1.25

0.0

0.7

1.81

3.4

4.0

2.6

6.8

0.0

5.2

0.7

4.47

−1.312

1.91

13.9

47.6

18.16

5.2

30.0

32.0

68.0

3.4

4.0

2.6

6.8

0.0

5.2

0.7

ꢂ

ꢁ

4

7

6

C

₁₀H₂₀+ OH C H + C H + H₂O

*a-104

*a-101

*a-103

*a-107

*a-78, see text

*a-81

*a-84

*a-87

*a-90

*a-96

ꢂ

ꢁ

5

9

5 10

₁₀H₂₀+ OH C H + C H + H₂O

ꢂ

ꢁ

2

3

8 16

₁₀H₂₀+ OH C H + C H + H₂O

ꢂ

ꢁ

4

8

6 11

₁₀H₂₀+ OH C H + C H + H₂O

ꢂ

ꢁ

3

6

7 13

₁₀H₂₀+ OH C H + C H + H₂O

ꢂ

2

4

15

₁₀H₂₀-2 + H

₁₀H₂₀-2 + O

₁₀H₂₀-2 + OH

C

₁₀H₁₉+⁸H₂

ꢁ

ꢂ

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₁₉+ OH

C

₁₀H₁₉+ H₂O

ꢁ

ꢂ

ꢁ

ꢂ

₁₀H₂₀-2 + CH₃

₁₀H₂₀-2 + HO₂

ꢁ

C

₁₀H₁₉+ CH₄

₁₀H₁₉+ H₂O₂

₁₀H₂₀-2 + O C H + C₄H₈+ OH

ꢂ

6

11

ꢁ

₁₀H₂₀-2 + O C H + C₃H₆+ OH

*a-97

ꢂ

ꢁ

7

13

₁₀H₂₀-2 + O C H + C₅H₉+ OH

ꢂ

5

10

ꢁ

₁₀H₂₀-2 + OH C H₁₁+ C₄H₈+ H₂O

*a-105

*a-106

*a-105

*d-260

*d-246

*d-262

*d-250

*d-261

*d-248

*d-264

*d-255

*d-263, A/4

*d-253, A/2

*d-266

*a-97

ꢂ

ꢁ

6

₁₀H₂₀-2 + OH C H + C₃H₆+ H₂O

ꢂ

ꢁ

7

13

₁₀H₂₀-2 + OH C H + C₅H₉+ H₂O

ꢂ

₁₀H₂₂+ H → H₂+⁵C₅H₁₁+ C₅H₁₀

10

₁₀H₂₂+ H → H₂+ C₂H₅+ C₈H₁₆

₁₀H₂₂+ OH → H₂O + C₅H₁₁+ C₅H₁₀

₁₀H₂₂+ OH → H₂O + C₂H₅+ C₈H₁₆

₁₀H₂₂+ O → OH + C₅H₁₁+ C₅H₁₀

₁₀H₂₂+ O → OH + C₂H₅+ C₈H₁₆

₁₀H₂₂+ HO₂→ H₂O₂+ C₅H₁₁+ C₅H₁₀

₁₀H₂₂+ HO₂→ H₂O₂+ C₂H₅+ C₈H₁₆

₁₀H₂₂+ O₂→ HO₂+ C₅H₁₁+ C₅H₁₀

₁₀H₂₂+ O₂→ HO₂+ C₂H₅+ C₈H₁₆

₁₀H₂₂+ C₃H₅→ C₃H₆+ C₂H₅+ C₈H₁₆

₁₀H₂₂+ C₃H₅→ C₃H₆+ C₅H₁₁+ C₅H₁₀

ꢁ

ꢂ

₁₀H₂₀-2 + O C H + C H₁₄+ OH

3

5

7

ꢁ

₁₀H₁₉C H + C H

*a-110

*a-112

ꢂ

ꢁ

3

5

7

14

13

₁₀H₁₉C H + C H

ꢂ

4

6

ꢁ

ꢂ

C₉H₁₈C H + C H

4

9

5 9

ꢁ

C₉H₁₈+ H C H₁₇+ H₂

*a-77

*a-80

*a-83

*a-86

*a-89, A/2

*a-92

*a-93

*a-94

*a-93

*a-102

*a-103

*a-102

*a-101

*a-138

[3]

*a-67

*a-57

*d-260 to 1-C₆H₁₂

*d-210

*d-212

ꢂ

ꢁ

9

C₉H₁₈+ O C H + OH

ꢂ

9

17

ꢁ

ꢂ

C₉H₁₈+ OH C H₁₇+ H₂O

9

ꢁ

C₉H₁₈+ CH₃C H₁₇+ CH₄

ꢂ

ꢁ

9

C₉H₁₈+ HO₂C H + H₂O₂

ꢂ

9

17

ꢁ

C₉H₁₈+ O C H + C H₁₄+ OH

ꢂ

ꢁ

2

3

7

C₉H₁₈+ O C H + C H₁₂+ OH

ꢂ

ꢁ

3

5

6

C₉H₁₈+ O C H + C H + OH

ꢂ

ꢁ

4

7

5 10

C₉H₁₈+ O C H + C H + OH

ꢂ

5

9

4 8

ꢁ

C₉H₁₈+ OH C H + C H₁₂+ H₂O

ꢂ

ꢁ

3

5

6

C₉H₁₈+ OH C H + C H + H₂O

ꢂ

ꢁ

4

7

5 10

C₉H₁₈+ OH C H + C H + H O

0.7

ꢂ

ꢁ

5

9

4

8

2

C₉H₁₈+ OH C H + C H₁₄+ H₂O

ꢂ

2

3

7

ꢁ

C₉H₁₇C H + C H

30.0

28.8

2.0

40.4

71.0

57.0

1.302

ꢂ

ꢁ

4

7

5

10

12

14

13

C₉H₁₇C H + C H

ꢂ

ꢁ

3

5

6

C₉H₁₇C H + C H

ꢂ

ꢁ

2

3

7

C₈H₁₇C H + C H

ꢂ

2

4

ꢁ

ꢂ

6

C₈H₁₇+ O₂C H₁₆+ HO₂

8

ꢁ

C₈H₁₇C H₁₆+ H

ꢂ

ꢁ

8

C₈H₁₆C H + C H

ꢂ

ꢁ

3

5

11

C₈H₁₆C H + C H

4E+14

ꢂ

C₈H₁₆+ H →⁸C₅H₁⁴₀+ C₂H₄+ CH₃

7.23E+12

4

8

Continued

International Journal of Chemical Kinetics DOI 10.1002/kin

DECANE OXIDATION IN A SHOCK TUBE

711

Table II Continued

Reaction

A (mol/cm³)

N

E_a(kcal/mol)

Remarks

C₈H₁₆+ H → H₂+ C₄H₆+ C₄H₉

C₈H₁₆+ O → OH + C₃H₆+ C₅H₉

C₈H₁₆+ O → OH + C₂H₃+ C₆H₁₂

C₈H₁₆+ OH → H₂O + C₄H₆+ C₄H₉

1.15E+05

4.76E+04

1.3E+06

2.08E+06

2.5E+12

2.0E+12

2.0E+13

8.0E+13

2.0E+11

1.0E+11

2.52E+15

4.00E+13

1.60E+15

1.0E+12

2.8E+13

5.0E+13

6.5E+09

1.5E+09

1.29E+09

4.27E+09

1.60E+13

2.52E+13

1.0E+12

1.0E+13

2.5E+13

1.0E+13

1.0E+12

2.0E+13

8.0E+13

2.0E+11

1.0E+11

1.0E+13

2.80E+13

4.00E+13

2.52E+16

1.0E+11

2.8E+13

5.0E+13

1.0E+11

6.5E+09

1.5E+09

2.15E+10

1.50E+12

5.0E+12

5.0E+11

2.5

2.71

2.4

2.0

0.0

1.25

1.05

0.0

1.25

1.05

0.0

2.49

2.11

4.47

−0.3

30.0

2.6

3.4

6.8

0.0

71.1

4.0

69.3

0.0

5.2

7.85

0.7

1.81

28.3

28.8

2.0

40.4

30.0

32.0

38.11

2.0

2.6

3.4

6.8

0.0

*d-214

*d-220

*d-216

*d-222

*a-138, A/2

[19]-88

[19]-82

[19]-91

*a-135

*a-136

[18]-73, A/10

[19]-85

[18]-74, A/10

[18], A/5

[19]-97

ꢁ

C₈H₁₅C H + C H

ꢂ

2

3

6

12

ꢁ

C₈H₁₅C H + C H

ꢂ

3

5

ꢁ

ꢂ

5

10

C₇H₁₄+ OH C H₁₃+ H₂O

7

ꢁ

ꢂ

C₇H₁₄+ H C H₁₃+ H₂

7

ꢁ

ꢂ

C₇H₁₄+ CH₃C H₁₃+ CH₄

7

ꢁ

C₇H₁₄+ OH C H₁₃+ CH₂O

ꢂ

ꢁ

6

C₇H₁₄+ OH C H₁₁+ CH₃CHO

ꢂ

5

ꢁ

C₇H₁₄C H + C H

ꢂ

3

5

4 9

ꢁ

ꢂ

C₇H₁₄+ O C H₁₃+ OH

7

ꢁ

C₇H₁₄C H + C H

ꢂ

3

7

4 7

ꢁ

ꢂ

C₇H₁₄+ HO₂C H₁₃+ H₂O₂

7

ꢁ

C₇H₁₄+ O C H + C H₁₀+ OH

ꢂ

ꢁ

2

3

5

C₇H₁₄+ O C H + C H + OH

[19]-98

[19]-99

ꢂ

ꢁ

3

5

4 8

C₇H₁₄+ O C H + C H + OH

ꢂ

ꢁ

4

7

3 6

C₇H₁₄+ O C H + C H + OH

[19]-100

[19]-106

[19]-107

[19]-108

[19]-109

[18]-53

[4]

[19]-130

[18]-57

[18]-110

[18]-112

[18]-113

[8]-313

[18]-124

[18]-122

[18]-123

[18]-135

[18]-136

[18]-121, A/5

[8]-307

ꢂ

5

9

2 4

ꢁ

C₇H₁₄+ OH C H + C H₁₀+ H₂O

ꢂ

ꢁ

2

3

5

C₇H₁₄+ OH C H + C H + H O

ꢂ

ꢁ

3

5

4

8

2

C₇H₁₄+ OH C H + C H + H O

ꢂ

ꢁ

4

7

3

6

2

C₇H₁₄+ OH C H + C H + H O

ꢂ

5

9

2

4

2

ꢁ

C₇H₁₅C H + C H

ꢂ

ꢁ

3

6

4

9

C₇H₁₅C H + C H

ꢂ

2

4

5

11

ꢁ

ꢂ

C₇H₁₅+ O₂C H₁₄+ HO₂

7

ꢁ

C₇H₁₅C H₁₄+ H

ꢂ

ꢁ

7

C₇H₁₃C H + C H

ꢂ

ꢁ

3

5

4

8

C₇H₁₃C H + C H

ꢂ

ꢁ

4

6

3

7

C₆H₁₃C H₁₂+ H

ꢂ

6

ꢁ

ꢂ

C₆H₁₃+ O₂C H₁₂+ HO₂

6

ꢁ

ꢂ

C₆H₁₂+ OH C H₁₁+ H₂O

6

ꢁ

ꢂ

C₆H₁₂+ H C H₁₁+ H₂

6

ꢁ

ꢂ

C₆H₁₂+ CH₃C H₁₁+ CH₄

6

ꢁ

C₆H₁₂+ OH C H₁₁+ CH₂O

ꢂ

ꢁ

5

C₆H₁₂+ OH C H + CH CHO

0.0

56.80

5.2

ꢂ

4

9

3

ꢁ

C₆H₁₂C H + C H

ꢂ

3

6

3 6

ꢁ

C₆H₁₂+ O C H + C H + OH

ꢂ

ꢁ

3

5

3 6

C₆H₁₂+ O C H₁₁+ OH

4.0

[18]-123

[8]-302

[18]-126

[8]-308

ꢂ

6

ꢁ

C₆H₁₂C H + C H

71.1

17.0

5.2

7.85

0.0

0.7

1.81

28.8

30.0

32.0

ꢂ

3

7

3 5

ꢁ

ꢂ

C₆H₁₂+ HO₂C H₁₁+ H₂O₂

6

ꢁ

C₆H₁₂+ O C H + C H + OH

ꢂ

ꢁ

2

3

4 8

C₆H₁₂+ O C H + C H + OH

[8]-306

ꢂ

ꢁ

4

7

2

4

C₆H₁₂+ O CHO + C H

[18]-130

[18]-131

[18]-132

[18]-133, A/4

[18]-134

[4], A/10

[18]-137, A/10

[18]-138, A/10

ꢂ

ꢁ

5

11

C₆H₁₂+ O CH + CO + C H

ꢂ

3

4 9

ꢁ

C₆H₁₂+ OH C H + C H + H O

ꢂ

ꢁ

2

3

4

8

2

C₆H₁₂+ OH C H + C H + H O

ꢂ

ꢁ

3

5

3

6

2

C₆H₁₂+ OH C H + C H + H O

ꢂ

4

7

2

4

2

ꢁ

C₆H₁₃C H + C H

ꢂ

ꢁ

4

9

2

4

6

C₆H₁₁C H + C H

ꢂ

ꢁ

3

5

3

C₆H₁₁C H + C H

ꢂ

2

5

4

*a: in analogy to reaction number written in ref. [18].

*b: in analogy to reaction number written in ref. [8].

*c: in analogy to reaction number written in ref. [4,5].

*d: in analogy to reaction number written in ref. [20].

International Journal of Chemical Kinetics DOI 10.1002/kin

712

OLCHANSKI AND BURCAT

were kept, according to [6]^∗. The reaction of C₆and C₇

were taken from their previous work on n-heptane com-

bustion [20]. These reactions were combined with the

C₃–C₅submechanism of our scheme with correspond-

ing necessary changes in the A-parameter dimensions.

The oxidation of small hydrocarbons (C–C₂) was pre-

sented in two variants: the ﬁrst was GRI (Fig. 4, line 3)

and the second was Westbrook’s original scheme, with

changes in three reaction parameters as described in our

mechanism (Fig. 4, line 4). As it can be seen in Fig. 4,

the line 1 representing our model ﬁts very well the ex-

periments of ignition delay time. Lindstedt and Mau-

rice scheme with C–C₂from Westbrook [16,17] (Fig. 4,

line 4) is parallel slightly below the experimental data

and our model line. Although the difference is rela-

tively small for ignition delay time experiments, at low

temperatures we get large differences with Lindstedt–

Maurice scheme in oxidation intermediate product

species; thus, the concentration of small hydrocarbons

is by 1–2 orders larger than the experimental data. Our

mechanism ﬁts sufﬁciently well the experimental data

for oxidation products, as shown in Figs. 2 and 3.

In Fig. 5, we present a comparison of our model and

the experimental ignition delay equation as a function

Figure 4 Comparison of experimental data with different

mechanisms taken from the literature. (1) Our model; (2)

Battin-Leclerc’s (Exgas) model, see text; (3) Lindstedt and

Maurice + GRI model; (4) Lindstedt and Maurice and West-

brook’s model with changes of three of Westbrook’s para-

meters. [Color ﬁgure can be viewed in the online issue, which

is available at www.interscience.wiley.com.]

have included several semiempirical reactions into our

mechanism, proposed earlier for n-heptane [20]. In

these reactions, the decane-molecule reacts with radi-

cals H, OH, and HO₂, which abstract H from alkane,

and then the alkenyl-radical breaks into an oleﬁn and

a radical. Kinetic parameters for these semiempirical

reactions are taken by analogy to n-heptane transfor-

mation through 3,4-heptyl [21].

Earlier proposed schemes are compared with our

experimental data as shown in Fig. 4.

We used three mechanisms to validate our experi-

mental data: Battin-Leclerc’s scheme [4,5], Lindstedt

and Maurice scheme [6], and our mechanism described

above. All the mechanisms were calculated using the

same thermodynamic database [13].

In Battin-Leclerc’s automatic scheme [5], we elim-

inated all reactions where peroxy-radicals or com-

pounds (including keto-peroxy) were formed, and

several hundreds reactions connected with different

radical isomerizations. We did that because these com-

pounds exist only at low-temperature cool ﬂame con-

ditions but do not exist at our experimental conditions.

In the compared mechanism, 500 reactions remained

from the original of 1700+ reactions. This simulation

is shown as line 2 on Fig. 4.

Figure 5 Our calculated model compared with the over-

all experimental ignition delay equation. [Color ﬁgure

can be viewed in the online issue, which is available at

www.interscience.wiley.com.]

^∗In the works of Lindstedt and Maurice [6,19], there is a question

about the dimensions of the A-parameter reported. They use one

value for their own reactions, but the reactions taken from other

papers are given as they appear in the original work, not according to

the dimensions listed in the tables. We have used the reactions listed

by Lindstedt and Maurice with their dimensions, thus, we multiplied

by 10³to adjust them to our dimensions.

In Lindstedt–Maurice scheme [6], all the reactions

with H-abstraction and formation of ﬁve decyl radicals,

decane, and decyl pyrolysis and decyl isomerization

International Journal of Chemical Kinetics DOI 10.1002/kin

DECANE OXIDATION IN A SHOCK TUBE

713

of τ, the ignition delay versus the fuel concentra-

tion. Here, we get a good estimation of the lean and

the rich limits of combustion of n-decane and we are

reminded again that the Lifshitz equation cannot be

used outside the experimental window, but the mod-

eling scheme will show us the correct behavior. The

correct width of the U-shaped line can be seen only

with a full mechanism like the one we used and any

attempt to reduce the mechanism means a narrower

U [15].

5. Battin-Leclerc, F.; Fournet, R.; Glaude, P. A.; Judenherc,

B.; Warth, V.; Coˆme, G. M.; Scacchi, G. Proc Combust

Inst 2000, 28, 1597–1605.

6. Lindstedt, R. P.;Maurice, L. Q. JPropulsionPower2000,

16, 187–195.

7. Zeppieri, S. P.; Klotz, S. D.; Dryer, F. L. Proc Combust

Inst 2000, 28, 1587–1595.

8. Bikas, G.; Peters, N. Combust Flame 2001, 126, 1456–

1475.

9. Eliott, I.; Ingham, D. B.; Kyne, A. G.; Mera, N. S.;

Pourkashanian, M.; Wilson, C. W. Proc Combust Inst

2004, 30, to be published.

10. Lifshitz, A. Ignition Delay Times in Handbook of

Shock-Waves; Academic Press: New York, 2001; Vol. 3,

pp. 211–256.

CONCLUSION

11. Horning, D. C.; Davidson, D. F.; Hanson R. K. J Propul-

sion Power 2001, 18, 363–371.

An experimental study of ignition of n-decane was

presented and compared with a number of proposed

kinetic mechanisms found in the literature. None of

the models ﬁtted well our ﬁndings, and none of the

experimental studies from the literature could be com-

pared with ours because of differences of presentation.

In order to ﬁt a mechanism to our experiments, many

changes in individual rates were necessary. Of spe-

cial disappointment was the Exgas automatic model

that turned out to be the least ﬁtting to our experi-

ments.

12. Feiweger, K.; Pfahl, U.; Adomeit, G. In Proceedings

of the 20th International Symposium on Shock Waves,

Pasadena, CA, July 1995 (1996); Vol. 2, pp. 929–934.

13. Burcat, A. ftp://ftp.technion.ac.il/pub/supported/aetdd/

thermodynamics.

14. Steele, W. V.; Chirico, R. D.; Cowell, A. B.; Knipmeyer,

S. E.; Nguyen, A. J. Chem Eng Data 2002, 47, 667–688;

ibid 700–714; ibid 725–739.

15. Burcat, A.; Dvinyaninov, M. In Shock Waves@

Marseille, Vol. 2, Proccedings of 19th Symposium

(International) on Shock Wave Marseille, 1993; Burn,

R.; Dumitrescu, L. V. (Eds.); Springer-Verlag: Berlin,

1995, pp. 197–202.

16. Westbrook, C. K.; Pitz, W. J.; Thornton, M. M.; Malte,

P. C. Comb Flame 1988, 72, 45–62.

BIBLIOGRAPHY

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19. (a) Chakir, A.; Bellimam, M.; Cathonet, M.; Boettner,

J. C. Combust Sci Technol 1991, 77, 239; (b) Tamura,

T. M. Lawrence Livermore National Laboratory, Report,

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International Journal of Chemical Kinetics DOI 10.1002/kin

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Decane oxidation in a shock tube

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