Fuel 367 (2024) 131350

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Fuel
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Full Length Article

Experimental and numerical study of combustion characteristics of

ammonia/ethanol mixture under high temperature and pressure
Hongen Yang , Jiangping Tian *, Zechuan Cui , Mingyuan Ye , Xiaolei Zhang , Qingxing Zhou ,
Kaile Wei , Jianbang Wang
Dalian University of Technology, Dalian 116024, China

A R T I C L E I N F O A B S T R A C T

Keywords: Ammonia, as a carbon free fuel, is expected to play a key role in carbon neutrality and social energy shortages.
CVCC However, the flame propagation speed of ammonia is low. Blending ammonia with ethanol is one of the methods
Ammonia to increase laminar burning velocity of ammonia, but the existing research on the combustion characteristics of
Ethanol
ammonia/ethanol focuses on low temperature and pressure. This paper investigated the effect of ethanol
Laminar burning velocity
Markstein length
addition on ammonia combustion characteristics under high temperature and pressure. The initial conditions for
Sensitivity analysis this work include initial temperature (400, 450, and 500 K), initial pressure (0.5, 1.0, 1.5 MPa), equivalence ratio
(0.8–1.3), and ethanol energy fraction (0 %, 20 %, 40 %, 60 %, 80 %). The results illustrate that the laminar
burning velocity has a positive correlation with the ethanol energy fraction and the initial temperature, but is
negative correlation with initial pressure. And the laminar burning velocity and the adiabatic flame temperature
appear to be maximum when the equivalence ratio is between1.0 and 1.1. The strongest hydrodynamic insta­
bility occurs within the equivalence ratio range from 1.0 to 1.1. In addition, initial pressure increased flame
hydrodynamic instability and initial temperature has little effect on it. The changes in initial pressure and
temperature have little effect on thermal diffusion instability. When the ethanol energy fraction is less than or
equal to 20 %, ammonia has a significant impact on the Markstein length, but ethanol dominates the Markstein
length with a proportion of ethanol energy over 40 %. Under current experimental conditions, the existing
ammonia/ethanol mixing mechanisms cannot comprehensively and accurately predict laminar combustion ve­
locity. The CEU mechanism is relatively accurate, especially under lean combustion and high pressure. The three
most sensitive reactions to laminar burning velocity are H + O2<=>O + OH, H + O2(+M)<=>HO2(+M), and
NH2 + NO<=>NNH + OH. When adding 40 % ethanol compared to 20 % ethanol, the molar fraction of OH and
O free radicals is higher, and the peak value of NO total ROP is higher.

1. Introduction reduce carbon emissions. Ammonia and hydrogen, as carbon-free fuels,

As global energy demand continues to rise and greenhouse gas
emissions become increasingly critical, there is a pressing need for a
transition in the sources of internal combustion engine fuels from
carbon-containing fuels to low-carbon or carbon-free alternatives. Over
the years, many scholars have long been looking for alternative fuels to
are more desirable alternative energy sources. Hydrogen has the ad­
vantages of low ignition energy requirements, wide flammability limits,
and fast flame propagation, but the explosive nature and storage chal­
lenges prevent it from becoming a main fuel for internal combustion
engines [1,2]. At present, ammonia is widely used in various fields
including the chemical industry and agriculture, and has accumulated

Abbreviations: A, Spherical flame surface area; B, Weight coefficient; CVCC, constant volume combustion chamber; K, Flame stretch rate; Leeff, Effective Lewis
number; LeE, Lewis number of adequacy reactant components; LeD, Lewis number of deficient reactant components; Lf, Laminar flame thickness; Lb, Markstein length;
LHV, Lower heating value; p, Initial pressure; ROP, Rate of production; R, Radius of the flame; S, Flame projection area; Ss, Unstretched flame propagation velocity of
burned gas; Sl, Stretched flame velocity; Su, Laminar burning velocity; T, Initial temperature; Ze, Zel’dovich number; Φ, Premixed gas fuel− air equivalence ratio; ρb,
Burned gas density; ρu, Unburned gas density; σ , The ratio of burned gas density to unburned gas density; α, thermal diffusion coefficient; β, Ethanol energy fraction;
Ψ, Excess to insufficient reactant ratio.
* Corresponding author.
E-mail address: tianjp@dlut.edu.cn (J. Tian).

https://doi.org/10.1016/j.fuel.2024.131350
Received 5 December 2023; Received in revised form 24 February 2024; Accepted 26 February 2024
Available online 18 March 2024
0016-2361/© 2024 Elsevier Ltd. All rights reserved.
H. Yang et al.
mature experience and become a system in production, storage, and
transportation [3,4]. In terms of production, renewable energy sources
such as solar energy, wind energy, and hydropower can now be utilized
to produce green ammonia [5,6]. Ammonia has a saturated vapor
pressure of approximately 1.03 MPa at 25 ◦ C, making it easy to liquefy
for storage and transport. In addition, compared to other highly active
fuels such as hydrogen, ammonia exhibits a higher autoignition tem­
perature, ensuring enhanced safety during transportation and utiliza­
tion. Furthermore, ammonia has a higher-octane number compared to
gasoline, which makes it less easy to explosion and safer. However,
ammonia’s high ignition temperature, narrow flammability range, and
slow flame propagation speed present challenges for its application in
internal combustion engines [7,8]. Many researchers investigate
experimentally the laminar burning velocity of ammonia/air mixtures.
Hayakawa et al. [9] research that the maximum unstretched laminar
burning velocity of ammonia is less than 7 cm/s at an initial pressure of
0.5 MPa and an initial temperature of 298 K, which is lower than that of
hydrocarbon flames. Previous research indicates that under oxygen-rich
conditions, the propagation of flames can be accelerated, and the
laminar burning velocity of ammonia increases with an increment in
oxygen content [10,11]. Furthermore, Wang et al. [11] observe that the
laminar burning velocity for ammonia/oxygen mixtures can reach a
maximum value of 125.05 cm/s under pure oxygen, low temperature,
and atmospheric pressure. The initial temperature has an effect on
ammonia/air combustion, and Kagoshima et al. [12] observe that
increasing the initial temperature increases the ammonia/air laminar
burning velocity. In response to the high minimum ignition energy
required for pure ammonia, its low combustion rate, and narrow flam­
mability limits, researchers conduct experimental studies on the com­
bustion of ammonia blended with other active fuels such as ethanol
[13,14], hydrogen [8,15–19], methane [20–26], methanol [13,27–29],
and dimethyl ether [30–32]. Previous studies show that blending
ammonia with alcohol can improve the combustion characteristics of
ammonia. Compared to methanol, ethanol has a high energy density and
no toxicity. Ethanol has certain prospects for promoting the combustion
characteristics of ammonia. Studying the laminar combustion charac­
teristics of ammonia ethanol can understand the combustion flame
behavior and improve the effectiveness of kinetic mechanisms. Wang
et al. [13]and Ronan et al. [14] experimentally study the laminar
burning speed of ammonia/ethanol mixtures and shows that ethanol
promotes the combustion characteristics of ammonia. Chen et al. [33]
numerically study the laminar combustion characteristics of ammonia/
ethanol mixtures, and the research results show that adding ethanol can
improve the combustion intensity of ammonia. Previous research mainly
focuses on the combustion characteristics of ammonia/ethanol mixtures
under low initial temperatures and pressures, while there is relatively
little simulation and experimental research on combustion characteris­
tics at higher initial temperatures and pressures. Due to the closer
relationship between combustion under high temperature and pressure
and practical engineering applications, a deeper understanding of the
combustion characteristics of ammonia/ethanol mixtures under high
temperature and pressure can provide an important foundation for
optimizing the combustion process, improving energy utilization effi­
ciency, reducing environmental pollution, and improving engineering
applications. And it can be used to verify and adjust existing ammonia/
ethanol combustion mechanism models, providing a basis for further
improving the combustion mechanism.
Therefore, this paper investigated the combustion characteristics of
ammonia/ethanol mixtures at higher initial temperatures and pressures.
The relevant laminar combustion characteristics of ammonia/ethanol
mixtures were studied, including laminar flame velocity, Markstein
length, flame thickness, etc. The existing ammonia/ethanol mixing
mechanism was verified, and the sensitivity of laminar burning velocity
and nitrogen-containing reaction pathways were simulated and
analyzed using CHEMKIN-PRO software. Simulation analyses of mixed
fuel premixed flame sensitivity species and NOx concentration
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Fuel 367 (2024) 131350
distribution were also carried out.
2. Experimental setup and data processing
2.1. Test bench
Fig. 1 demonstrates the schematic diagram of this experimental
setup, based on prior studies [34,35]. The experimental device mainly
consists of a Constant Volume Combustion Chamber (CVCC), a gas dis­
tribution system, a control and data acquisition system, and a shadow
visualization testing system. The structure of the CVCC is shown in
Fig. 2, with an internal volume of approximately 1500 ml and a
maximum explosion pressure of 10 MPa. Quartz glass is installed on
both sides of the CVCC to observe the flame propagation, with a visi­
bility range of 100 mm. The CVCC adopts the external encompassing
heater, and the internal temperature of the combustion chamber can
reach up to 900 K after heating. This heating method ensures that the
internal temperature of the CVCC was maintained uniformly, and the
target temperature varies within ± 5 K in all experiments. The experi­
ment uses an electrode discharge for ignition. The positive electrode of
the spark plug is positioned at the top of the CVCC, while the ground
electrode is placed at the bottom of the inner chamber. The gap between
the positive and negative electrodes is approximately 1 mm. The light
path system for the shadowing method includes a point light source, a
slit, two concave mirrors, and a high-speed camera.
In all experiments, ammonia (purity 99.99 %) and compressed air
(22 % O2, 78 % N2) were manually injected directly into the combustion
chamber, while ethanol (purity 99.99 %) was injected into the com­
bustion chamber by GDI injectors. The shadow image of the flame was
recorded by a high-speed camera at a frame rate of 20,000 fps. The
pressure and temperature in the CVCC were indicated by a digital
pressure gauge and a K-type thermocouple respectively. When the
pressure and temperature reach the required condition for the experi­
ment, the spark plug ignition and camera shooting are triggered
simultaneously.
2.2. Experimental parameters
In this experimental study, premixed gas compositions are prepared
using the partial pressure method. Additionally, the ethanol energy
fraction in the blended fuel is calculated by Eq. (1):
β=
XC2 H5 OH LHVC2 H5 OH
(1)
XC2 H5 OH LHVC2 H5 OH + XNH3 LHVNH3
In Eq. (1), β is the ethanol energy fraction, LHV is the lower heating
value, and XC2 H5 OH and XNH3 represent the molar fractions of ethanol and
ammonia, respectively. The conditions of this experiment are shown in
Table 1.
To avoid the influence of experimental variability, each experi­
mental condition was repeated at least three times. Fig. 3 shows the
trend of the flame radius with time after ignition for three experiments
at a pressure of 0.5 MPa, initial temperature of 450 K, ethanol energy
fraction of 40 %, and an equivalence ratio of 1.1. It is observed from the
figure that there is almost no difference in flame radius at the same
moment of flame propagation, indicating that the experiment has rela­
tively stable results.
2.3. Data processing
After the premixed gas is ignited in the center of the CVCC, the flame
propagates continuously from the center of the electrode in a spherical
state in all directions. The propagation of a spherical expanding flame in
a CVCC can be classified into three stages: ignition phase, quasi-steady
state flame propagation phase, and volume confinement phase. During
the ignition stage, the initial flame is driven by heat conduction, causing
H. Yang et al. Fuel 367 (2024) 131350

Fig. 1. Experimental setup.

Fig. 2. Structure of constant volume combustion chamber.

Table 1
Experimental parameters. Fig. 3. Flame radius versus time curve (p = 0.5 MPa, β = 40 %, Ф=1.1, T =
Ethanol energy fraction T (K) P (MPa) Equivalence ratio
450 K).

0–80 % 400 0.5 1.1

0–80 % 450 0.5, 1.0, 1.5 0.8, 0.9, 1.0, 1.1, 1.2, 1.3
0–80 % 500 0.5 1.1

a rapid increase in its propagation velocity. Subsequently, the flame

speed rapidly decreases, and the flame begin to propagate in a quasi-
steady state with a gradually increasing propagation velocity. As the
flame propagates to a certain extent, it becomes restricted by the vol­
ume, and the speed gradually decreased. Therefore, only the data from Fig. 4. Diagram of the principle of equivalent flame radius calculation.
the quasi-steady state propagation stage is suitable for calculating the
velocity of spherical flame.
flame propagation can be avoided [36,37], and the lower limit of the
In this paper, the equivalent area method was used to obtain the
flame radius is selected as 10 mm for this paper. Due to the limitation of
radius of the spherical expansion flame. Fig. 4 shows a schematic dia­
the container wall in the later stage of flame propagation, the upper limit
gram of the principle of calculating the radius of the spherical expansion
of the flame radius is chosen as about 40 % of the inner diameter of the
flame. Through image processing, the projected area (S) of the frontal
combustion chamber [38,39]. In this study, the optical range is 100 mm,
surface of the spherical flame was obtained, and then the radius (R) of
so the upper limit of the flame radius is selected as 20 mm. Therefore,
the spherical flame was calculated from S = πR2 . Research indicates that
the flame radius range selected in this study was 10–20 mm. From Fig. 3,
when the flame radius exceeds 6 mm, the effect of ignition energy on
it can also be observed that there is no unstable trend within the selected

3
H. Yang et al. Fuel 367 (2024) 131350

flame radius range. Therefore, the results are considered to avoid the
Tad − T0
limitation of the container wall and the influence of ignition energy. Lf = (5)
max(|∂T/∂x| )
After processing the flame shadow image, the variation of the flame
radius with time after the ignition is obtained. The flame propagation Where Tad is the adiabatic flame temperature, T0 is the initial temper­
speed of the burned gas under stretching is calculated by Eq (2): ature and max(|∂T/∂x| ) is the maximum value of the temperature
dR gradient [45].
Sl = (2) Lewis number is an important parameter to measure the thermal
dt
diffusion instability. In order to better describe the percentage of under-
Where Sl is the flame stretching speed of the burned gas, R is the tran­ reactants to over-reactants in the range of equivalence ratios, Bechtold
sient flame radius under stretching, and t is the time after the spark plug et al. [46] propose the effective Lewis number Leeff . In this paper, the
discharge. Since the flame in the quasi-steady state development phase effective Lewis number is used to measure thermal diffusive instability,
is influenced by the surface stretching effect, the flame stretch rate (Κ) of which is calculated by Eq. (6):
a spherical flame is defined as the rate of change of unit area against
(LeE − 1) + (LeD − 1)B
time, and the flame stretch rate is calculated by Eq. (3): Leeff = 1 + (6)
1− B
2
1 dA 1 d4πR 2
K= = = Sl (3) Where LeD is the Lewis number of insufficient reactants, LeE is the
A dt 4πR2 dt R Lewis number of excess reactants, and B is the weight coefficient. The
Where A represents the spherical flame surface area, Κ is the flame weight coefficient is calculated by Eq. (7):
stretch rate. To eliminate the impact of stretch, the stretch rate must be B = 1 + Ze(Ψ − 1) (7)
extrapolated to zero to obtain the unstretched flame propagation speed
(Ss ) of the burned gas. Several current correlation extrapolation methods Where Ze is the Zel’dovich number, Ψ is the excess to insufficient
for stretching flame speed and stretch rate include the linear stretch reactant ratio, Ψ = 1/Φ under lean burn conditions, and Ψ = Φ under
model (LS) [40], the linear curvature model LC [41], and the nonlinear rich burn conditions. In addition, Φ is premixed gas fuel–air equivalence
quasi-steady model (NQ) [42,43]. The corresponding equations are ratio.
shown in Table 2.
Where Lb is the Markstein length, and Ss is the unstretched flame 2.4. Uncertainty analysis
speed of the burned gas. Fig. 5 shows the comparison between the three
extrapolation methods at an initial pressure of 1.5 MPa, an initial tem­ There are many uncertain factors that affect the experimental results,
perature of 450 K, and a 20 % ethanol energy fraction. such as the uncertainty of experimental equipment and the influence of
From Fig. 5, it is found that the data fitted using the three extrapo­ radiation on laminar burning velocity. This paper focuses on the influ­
lation methods are consistent basically with the present experimental ence of initial conditions and radiation on laminar burning velocity. The
data. Under high equivalence ratio, the data fitted by NQ is closer to the uncertainty analysis of experimental results in this paper adopts the
experimental values. Therefore, the NQ nonlinear fitting is chosen for method proposed by Moffat [47], which is calculated by Eq. (8):
the calculation in this paper. Finally, since the flame propagates from √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
σ Sl 2
the burned zone to the unburned zone, the gas density should be ξSl = (DSl )2 + (t√̅̅̅̅ ̅) (8)
considered, so the unstretched flame velocity of the unstretched gas, also M
known as the laminar flame velocity (Su), is calculated by Eq. (4):
Where ξSl is the overall error that affects laminar burning velocity, DSl is
ρ the systematic error that affects laminar burning velocity. t √̅̅̅ is a
1 σ Sl
Su = b Ss = • Ss (4) M
ρu σ
random error. And t is a t-test coefficient with a confidence space of 95 %
for M− 1, where M is the number of experimental replicates. In this
Where σ is the thermal expansion coefficient, ρu is the density of the
paper, the experiment was repeated three times. σ Sl represents the
unburned gas, ρb is the density of the burned gas. The density is calcu­
standard deviation of laminar combustion velocity measurement. DSl is
lated by CHEMKIN-PRO using the mechanism of Wang [13] for phase
equilibrium. calculated by Eq. (9):
Flame thickness is one of the important parameters for measuring √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
∑ n
ui ∂Sl (xi ) 2
hydrodynamic instability, which can be defined as the thermal diffusion DSl = ( ) (9)
∂xi
flame thickness and the temperature gradient flame thickness. The i=1

thermal diffusion flame thickness is calculated by Ld = α/Su , where α is

Where xi is a factor that affects the measurement of laminar combustion
the thermal diffusion coefficient, and Su is the laminar flame velocity. In
velocity, ui is the error of the influencing factor xi . Radiation heat loss
practical applications, the thickness of thermal diffusion flames is usu­
similarly affects the measurement of laminar burning velocity of
ally smaller than the actual flame thickness and is not commonly used
spherical propagating flames. The error caused by radiation heat loss
for practical calculations [44]. Therefore, this paper used the commonly
can be evaluated using the Eq. (10) proposed by Yu et al. [48].
used temperature gradient flame thickness to characterize flame thick­
ness, and the calculation formula is shown in (5): Sl,EXP − T p
Sl0 RCFS − SlEXP = 0.82Sl,EXP ( ) 1.44
( )( )− 0.2
(10)
S0 T0 p0

Where S0l RCFS is the laminar burning velocity considering the effect of
Table 2 radiation, SlEXP is the experimentally measured laminar burning veloc­
Three extrapolation methods.
ity, and S0 is the reference velocity, with a value of 1 cm/s. T0 is the
Extrapolation method Formula reference initial temperature, p0 is the reference initial pressure, taken
LS [40] Sl = Ss − Lb K asT0 = 298 K, p0 =0.1 MPa, respectively.
LC [41]
Sl = Ss − Lb Ss
K In the CVCC experiment, pressure and temperature are measured by
Sl a digital pressure gauge and a K-type thermocouple, respectively. The
( )2 ( )2
NQ [42,43] Sl Sl K
ln = − 2Lb accuracy of initial temperature and pressure is controlled within the
Ss Ss Ss
range of ± 5 K and ± 0.005 MPa, respectively. The uncertainty of

4
H. Yang et al.
Fig. 5. Comparison of three extrapolation methods.
equivalence ratio comes from the partial pressure method, which has an
accuracy ranging from ± 0.01 to ± 0.02. The influence of nonlinear
stretching behavior and extrapolation methods is also considered within
the overall uncertainty. Three repeated experiments were conducted for
each initial condition to estimate the random uncertainty. The total
uncertainty of the experiment is estimated to be between 0.68 % and
5.36 % by Eq. (8).
3. Results and discussion
3.1. Spherical expansion flame morphology
Fig. 6 shows the flame images of ammonia/ethanol mixtures com­
bustion under different equivalence ratios at a temperature of 450 K, a
pressure of 0.5 MPa, and ethanol energy fraction of 20 %. It is found that
Fig. 6. Flame combustion images under different equivalence ratios (p = 0.5
MPa, T = 450 K, β = 20 %).
5
Fuel 367 (2024) 131350
when the flame propagates to the same flame radius, the equivalent ratio
at 1.1 took the shortest time and the flame propagation speed is the
fastest. It is also observed that there are almost no obvious cracks or
cellular structures in the combustion flame, whether it is lean combus­
tion or rich combustion.
Fig. 7 shows the combustion images under different ethanol energy
fractions with an equivalence ratio of 1.0, an initial temperature of 450
K, and an initial pressure of 1.0 MPa. The flame radius (R) was within the
range of 5–25 mm and was accompanied by a time note. From Fig. 7, it is
observed that as the ethanol energy fraction increased, the time required
for flame propagation to the same radius gradually decreases. The
higher the ethanol energy fraction, the faster the flame propagation. And
it is found that the larger the ethanol energy fraction, the more severe
the cracks or cellular structures in the later stage of flame propagation.
Previous research indicates that the dense and uniform cellular struc­
tures generate on the flame surface result from hydrodynamic in­
stabilities [49,50], indicating that an increase in the ethanol energy
Fig. 7. Flame combustion images under different initial ethanol energy frac­
tions (p = 1.0 MPa, T = 450 K, Φ = 1.0).
H. Yang et al.
fraction can strengthen the hydrodynamic instability.
Fig. 8 shows the flame propagation images under different initial
pressures with ethanol energy fraction of 80 % and equivalence ratio of
1.0. As the initial pressure gradually increases, the longer it takes for the
flame to reach the same radius, indicating that the flame propagation
speed is gradually slow. And it is evident that as the initial pressure
increases, the more severe the cellular structure of the flame becomes,
indicating an increase in hydrodynamic instability.
Fig. 9 presents combustion images obtained at various initial tem­
peratures, maintaining an equivalence ratio of 1.1 and an ethanol energy
fraction of 20 %. It is evident that increasing the initial temperature
leads to an increase in flame radius, signifying accelerates flame prop­
agation. When the initial temperature increases, the flame front prop­
agation is basically the same, without resulting in the appearance of
cellular structures on the flame surface. This means that the influence of
temperature on hydrodynamic instability is not significant. This phe­
nomenon is similar to the research results of Gárzon Lama [51], Li [52],
and Zhang [53]. The following will further analyze the hydrodynamic
instability based on flame thickness and thermal expansion coefficient.
3.2. Laminar burning velocity
Fig. 10 shows the variation curve of laminar flame velocity to
equivalence ratio at an initial temperature of 450 K, different initial
pressures, and different ethanol energy fractions. The laminar burning
velocity increases and then decreases with the increase of the equiva­
lence ratio, and is positively related to the ethanol energy fraction. The
maximum value of laminar burning velocity occurs when the equiva­
lence is between 1.0 and 1.1. And as the initial pressure increases, the
laminar flame velocity decreases.
Fig. 11 shows the percentage of laminar burning velocity enhance­
ment relative to pure ammonia at different initial pressures when adding
20 % ethanol. It can be noted that, at an equivalence ratio of 1.0, the
maximum enhancement ratio is approximately 38.65 % when the initial
pressure is 0.5 MPa. However, as the initial pressure increases to 1.5
MPa, the enhancement ratio decreases to 23.65 %. An increase in
pressure results in a diminished enhancement ratio, signifying a weak­
ened promoting effect of ethanol on ammonia combustion as pressure
rose. At an initial pressure of 1.0 MPa and an equivalence ratio of 1.3,
the enhancement ratio is only 5.36 %. Similarly, at an initial pressure of
1.5 MPa and an equivalence ratio of 1.3, the enhancement ratio is
merely 4.07 %. These indicate that the addition of a small amount of
ethanol have limited influence on the laminar burning velocity of
ammonia at high equivalence ratios.
Fig. 12 illustrates the variation of laminar burning velocity with
ethanol energy fraction under different initial conditions. It is observed
Fig. 8. Flame combustion images under different initial pressures (p = 0.5
MPa, 1.0 MPa, 1.5 MPa, T = 450 K, Φ = 1.0, β = 80 %).
6
Fuel 367 (2024) 131350
that as the ethanol energy fraction increases, the laminar burning ve­
locity exhibits a nonlinear growth trend. This is the same as the analysis
results in Fig. 7. Keeping other initial conditions constant, the laminar
flame velocity decreases with the increase of initial pressure and
increased with the increase of initial temperature. The analysis results
are consistent with the analysis of Fig. 8 and Fig. 9.
3.3. Adiabatic flame temperature
Adiabatic flame temperature refers to the final state temperature
reached by the combustion system when a combustible mixture ap­
proaches chemical equilibrium through an isobaric adiabatic process
under specific initial temperature and pressure condition. The adiabatic
flame temperature reveals the heat release characteristics of the mixture
and has a significant impact on the flame propagation speed [54,55], so
it is necessary to study the adiabatic flame temperature. The adiabatic
flame temperature was calculated by CHEMKIN-PRO using the mecha­
nism of Wang [13] for phase equilibrium. Fig. 13 presents the variation
of adiabatic flame temperature with equivalence ratio for different
initial conditions. As shown in Fig. 13 (a), when the initial temperature
is constant and the ethanol energy fraction is 20 %, the effect of initial
pressure on the adiabatic flame temperature is not significant, especially
in lean and rich combustion, which is inconsistent with the trend of
laminar burning velocity changing with initial pressure. Similar phe­
nomena have also been observed in the studies of Ma [56], Mao [55],
and Yang [57]. Yang believed that under lean and rich combustion, the
adiabatic flame temperature does not change significantly with the in­
crease of initial pressure due to the increase in balance between the total
heat releases from combustion and the system mass [57]. From Fig. 13
(b) and Fig. 13 (c), it can be observed that increasing the ethanol energy
fraction and initial temperature both increase the adiabatic flame tem­
perature, which is very consistent with the trend of laminar burning
velocity changing with the ethanol energy fraction and initial temper­
ature. In Fig. 13, the adiabatic flame temperature increases and then
decreases with the increase of the equivalence ratio. And the adiabatic
flame temperature reaches its maximum value within the equivalence
ratio range from 1.0 to 1.1.
3.4. Analysis of hydrodynamic instability
Flame hydrodynamic instability is caused by changes in the density
of the flame front and can be characterized using the flame thickness and
coefficient of thermal expansion. Law et al. [58] find that thinner flame
thicknesses and larger coefficients of thermal expansion result in
increased hydrodynamic instability. Fig. 14 shows the trend of flame
thickness with equivalence ratio under different initial conditions. It is
evident that the flame thickness decreases first and then increased with
the increase of the equivalence ratio. And the flame thickness is nega­
tively correlated with the ethanol energy fraction. From Fig. 14(b) and
Fig. 14(c), it is observed that increasing the initial pressure and the
initial temperature both result in a reduction in flame thickness, and the
initial pressure has a greater impact on flame thickness. The equivalence
ratio corresponding to the minimum flame thickness is approximately
1.1.
Fig. 15 shows the variation curve of thermal expansion coefficient
with equivalence ratio under different initial conditions. It is evident
that the thermal expansion coefficient initially increases and then de­
creases with the equivalence ratio, with a maximum in the equivalence
ratio between 1.0 and 1.1. As the ethanol energy fraction increases, the
thermal expansion coefficient also increases. With higher initial tem­
peratures, it decreases, while the initial pressure has a relatively small
impact on the thermal expansion coefficient. The analysis of Fig. 14, in
combination with these findings, indicates that the hydrodynamic
instability of the flame strengthened with the increasing proportion of
ethanol energy fraction, followed by an initial strengthening and sub­
sequent weakening trend with an increasing equivalence ratio. And the
H. Yang et al.
Fig. 9. Flame propagation images under different initial temperatures (p = 0.5 MPa, T = 400 K, 450 K, 500 K, Φ = 1.1, β = 20 %).
Fig. 10. Laminar burning velocity versus equivalence ratio curves for different initial pressures and various ethanol energy fractions (p = 0.5 MPa, 1.0 MPa, 1.5 MPa,
T = 450 K).
Fig. 11. Percentage of ethanol to ammonia laminar burning velocity
enhancement (p = 0.5 MPa, 1.0 MPa, 1.5 MPa, T = 450 K, β = 20 %).
initial pressure causes the flame hydrodynamic instability to be
strengthened, which is consistent with the analysis results in Fig. 8. The
increase in initial temperature leads to a decrease in flame thickness and
thermodynamic expansion coefficient. The stabilizing effect of smaller
thermal expansion coefficient values on hydrodynamic instability
partially offsets the instability effect of thinner flame thickness. Com­
bined with the analysis of Fig. 9, the overall effect of temperature on
hydrodynamic instability is not significant. This is similar to the study of
temperature effects on fluid dynamics instability in aqueous ethanol/air
7
Fuel 367 (2024) 131350
mixtures [51], 2-methyl-1-butanol air mixtures [52], and hydrogen/
ethanol mixtures [53]. Additionally, the strongest hydrodynamic
instability occurs within the equivalence ratio range of 1.0 to 1.1.
The correlation between initial condition parameters and the ther­
mal expansion coefficient was analyzed based on experimental datasets.
Fig. 16 shows the correlation coefficients based on the experimental
dataset. The thermal expansion coefficient is negatively correlated with
the initial temperature, with an absolute value of 0.74, and its correla­
tion with initial pressure is − 0.094. In addition, the thermal expansion
coefficient shows similar correlations with ethanol energy fraction and
equivalence ratio, with correlation coefficients ranging between 0.3 and
0.4. Overall, the initial temperature is the main factor affecting the
thermal expansion coefficient, while the ethanol energy fraction and
equivalence ratio have a relatively small impact on the coefficient of
thermal expansion, and initial pressure has almost no effect on the
thermal expansion coefficient.
3.5. Analysis of thermal diffusion instability
Thermal diffusion instability is caused by the mass diffusion rate near
the flame surface being greater than the thermal diffusion rate. When
the mass diffusion rate near the flame surface is greater than the thermal
diffusion rate, it will lead to an increase in the combustion intensity
difference on the local flame surface, resulting in flame instability. The
Lewis number is an important parameter for measuring thermal diffu­
sion instability. When the Lewis number is greater than one, thermal
diffusion will reduce the difference in combustion intensity on the flame
surface, making the flame front tend to stabilize; When the Lewis
number is less than one, mass diffusion will further enhance the differ­
ence in combustion intensity on the flame surface, leading to instability
of the flame front. In order to better describe the percentage of under-
H. Yang et al. Fuel 367 (2024) 131350

Fig. 12. Variation curves of laminar flame velocity with ethanol energy fraction of energy for different initial conditions.

Fig. 13. Adiabatic flame temperature variation curve with equivalence ratio for different initial conditions.

reactants to over-reactants in the range of equivalence ratios, Bechtold
et al. [46] proposed the effective Lewis number Leeff .
Fig. 17 shows the variation curve of effective Lewis number with
equivalence ratio under different initial conditions. It can be seen that
when the ethanol energy fraction is 20 %, the effective Lewis number
changes very little with the increase of equivalence ratio, indicating that
the thermal diffusion instability is almost not affected by the change of
equivalence ratio when the ethanol energy fraction is low. When the
energy fraction of ethanol exceeds 20 %, the effective Lewis number
decreases with an increase in equivalence ratio. This phenomenon is
similar to the trend of the effective Lewis number of ethanol/air mix­
tures with changing equivalence ratio [51,59]. This indicates that when
the energy fraction of ethanol is high, the thermal diffusion instability
under lean combustion is weaker than under rich combustion. In
addition, as the initial pressure increases, the effective Lewis number
changes less, indicating that the change in initial pressure has little ef­
fect on thermal diffusion instability. As the initial temperature increases,
the effective Lewis number slightly increases, but the change is small,
indicating that an increase in the initial temperature slightly weakens
the thermal diffusion instability.
3.6. Markstein length
The Markstein length reflects the impact of stretch rate on flame
propagation velocity. Many researchers study the Markstein length of
ammonia [9,12], ethanol [60–64], Ammonia/Methane [23,25,26], and
Ammonia/n-butanol [56]. Previous studies have shown that as the
equivalence ratio increases, the Markstein length of ammonia

8
H. Yang et al.
Fig. 14. Variation curve of flame thickness with equivalent for different initial conditions.
combustion increases, but that of ethanol combustion decreases. Fig. 18
(a) presents the variation curves of Markstein length with equivalence
ratio for different ethanol energy fractions at an initial temperature of
450 K and an initial pressure of 0.5 MPa. In Fig. 18(a), it is observed that
the Markstein length increases with increasing equivalence ratio when
the ethanol energy fraction is less than or equal to 20 %. This observa­
tion aligns with previous findings about Markstein length in pure
ammonia combustion [9,12], as well as in blends of pure ammonia with
a small amount of methane [23,25,26]. When the ethanol energy frac­
tion is higher than or equal to 40 %, the Markstein length decreases with
increasing equivalence ratio and ethanol energy fraction. This indicates
that both an increase in equivalence ratio and ethanol energy fraction
tends to destabilize the flame front bulge. This observation is consistent
with the findings of previous studies on the Markstein length of ethanol
[60–64] and ammonia/iso-butanol [56]. Fig. 18(b) shows the variation
curves of Markstein length with equivalence ratio at different initial
pressures with the initial temperature at 450 K and ethanol energy
fraction at 80 %. From Fig. 16(b), it is found that increasing the initial
pressure decreases Markstein length, indicating that increasing the
initial pressure tends to destabilize the bulge part of the flame front
surface.
3.7. Mechanical verification
Numerical simulations were carried out using ANSYS CHEMKIN
PRO. This paper used literature mechanisms from Glarborg [65],
Shrestha [18], Li [21], Capriolo [66], San Diego [67] mechanism
(updated for hydrocarbons on 2016.12.14 and for nitrogen chemistry on
2018.07.23), Song [68] and Wang [13]. There is less research literature
on ammonia/ethanol mixing mechanisms. Apart from the kinetic
mechanism proposed by Wang et al. [13], referred to as the CEU
mechanism, which primarily involves ammonia and ethanol as re­
actants, other selected mechanisms do not focus on ethanol and
9
Fuel 367 (2024) 131350
ammonia as their main reactants, but these mechanisms have detailed
reaction schemes and it is difficult to find other mechanisms that
included both ethanol and Ammonia. Therefore, these mechanisms that
included a mixture of ammonia/ethanol are compared, validated, and
analyzed.
Fig. 19 shows the comparison between experimental values of
laminar burning velocity of ammonia/ethanol mixtures and simulated
values of different mechanisms. It is observed that most simulated values
overestimate the current experimental values. The laminar burning ve­
locity simulated through the CEU mechanism is closer to the experi­
mental values compared to other mechanisms, especially under lean
combustion. In addition, it is found that as the initial pressure increased,
the simulated values through the CEU mechanism are closer to the
experimental values. The above description indicates that under current
experimental conditions, none of these seven mechanisms can compre­
hensively and accurately predict laminar burning velocity, which means
that the current ammonia/ethanol mixing mechanism needed further
improvement.
3.8. Reaction pathways and sensitivity analyses
As previously mentioned, the CEU mechanism under high-pressure
conditions can more accurately predict the value of laminar burning
velocity and its trend with initial conditions compared to other mech­
anisms. Therefore, this mechanism was selected for chemical kinetics
analysis. To analyze the impact of ethanol energy fraction on NO gen­
eration, it is essential to analyze reaction pathways involving nitrogen-
containing species. Fig. 20 illustrates the reaction paths of nitrogen-
containing elements with different ethanol energy fraction at an initial
temperature of 450 K, an initial pressure of 1.0 MPa, and an equivalence
ratio of 1.0. In this paper, the moment of maximum NO production rate
was selected for reaction path analysis. The percentage values in the
figure are based on the relative rate of production (ROP) of each species,
H. Yang et al. Fuel 367 (2024) 131350

Fig. 15. Variation curve of thermal expansion coefficient with equivalence ratio for different initial conditions.

Fig. 16. Correlation coefficient based on experimental dataset.

with species having ROP values less than 2 % not shown in the figure. As
shown in Fig. 20, ammonia reacts with OH radicals, O radicals, and H
radicals in an oxidative reaction to produce NH2 radicals, where reac­
tion with OH radicals is the main reaction path. NO generation primarily
occurred through three reaction pathways. The first pathway involves
the oxidation of HNO radicals by OH, H, M, and CH3 radicals, including
reactions R357, R358, R363, and R406. The second reaction path is the
oxidation reaction of N radicals with O2 and OH radicals to produce NO
and contains the R324 and R361 reactions. The third reaction pathway
involves the reaction between NH radicals and O radicals, reacting as
R362. The addition of ethanol is found to generate CH3 radicals and
promote the formation of NO from HNO through the reaction of R406.
NO is primarily consumed through reactions R318, R298, R323, R319,
R299, and R329, leading to the production of N2O, N2, and NNH rad­
icals. The ROP of the HNO + H <=>NO + H2 reaction increases to 18.4
% with the addition of 40 % ethanol, while the ROP of the rest of the NO-
generating reaction decreases or remains almost unchanged.

10
H. Yang et al. Fuel 367 (2024) 131350

Fig. 17. Variation curve of effective Lewis number with equivalence ratio for different initial conditions.

Fig. 18. Variation curve of Markstein length with equivalence ratio.

NH2 + NO<=>N2 + H2O R298 HNO + CH3<=>NO + CH4 R406

NH2 + NO<=>NNH + OH R299
NO + NH<=>N2O + H R318 To quantify the primary radicals affecting NO production and con­
NH + NO<=>N2 + OH R319 sumption, Fig. 21 shows eight ROP analyses on the main reactions of NO
N + NO<=>N2 + O R323 at different ethanol energy fractions. It can be observed that HNO and N
N + O2<=>NO + O R324 radicals are important components for the generation of NO. NH2 and
NNH + O<=>NH + NO R329 NH radicals are vital constituents in the consumption of NO. Addition­
HNO + H<=>NO + H2 R357 ally, it is also noted that the peak of the total ROP of NO is higher for a
HNO + OH<=>NO + H2O R358 40 % ethanol energy fraction compared to a 20 % ethanol energy
N + OH<=>NO + H R361 fraction.
NO + H<=>NH + O R362 Fig. 22 presents the sensitivity analysis of laminar burning velocity
HNO + M<=>NO + H + M R363 for ammonia/ethanol mixtures at different ethanol energy fractions.

11
H. Yang et al. Fuel 367 (2024) 131350

Fig. 19. Comparison between the experimental values of the laminar velocity of ammonia/ethanol mixtures and the simulations calculated by different mechanisms
(p = 0.5 MPa, 1.0 MPa, 1.5 MPa, T = 450 K, β = 60 %).

Fig. 20. Chemical reaction pathways of N-containing elements at different ethanol energy fractions (T = 450 K, P = 1.0 MPa, Ф= 1.0, β = 20 %, 40 %).

Fig. 21. ROP analysis of NO for different ethanol energy fractions (T = 450 K, p = 1.0 MPa, Ф= 1.0, β = 20 %, 40 %).

12
H. Yang et al.
Fig. 22. Laminar flame velocity sensitivity analysis (T = 450 K, p = 1.0 MPa, Ф= 1.0, β = 20 %, 40 %).
From the figure, the reactions that dominated the laminar burning ve­
locity are all chain transfer, branching, and recombination reactions
between small molecules. The three reactions with the highest sensi­
tivity are the chain branching reactions R1, R9, and the decomposition
reaction R299 of NH2. Based on the sensitivity analysis results in Fig. 22,
it is observed that for a 20 % ethanol energy fraction, reactions R298,
R316, R363, and R366 become sensitivity. However, as the ethanol
energy fraction increased to 40 %, the impact of these reactions on the
laminar burning velocity diminishes. The addition of ethanol decreased
the R1 and R299 reaction sensitivity coefficients and the O and OH
radicals are affected.
H + O2<=>O + OH R1
H + O2(+M)<=>HO2(+M) R9
NH + O2<=>HNO + O R316
N2O(+M)<=>N2 + O(+M) R366
From Fig. 20, it is observed that O, OH, and H radicals were key to
the NH3 decomposition reaction and these radicals are mainly involved
in NO oxidation (e.g., R357, R358, R632). To observe the influence of
ethanol addition on O, OH, and H radicals, the molar fractions of these
three radicals were analyzed. Fig. 23 demonstrates the trend of OH, O,
and H radical molar fractions at different ethanol energy fractions. It is
Fig. 23. Changes in free radicals for different ethanol energy ratios (T = 450 K, p = 1.0 MPa, Ф= 1.0, β = 20 %, 40 %).
13
Fuel 367 (2024) 131350
noticed that the OH and O radical molar fractions increases with the
increase in ethanol energy fraction, which contributes to the decom­
position of NH3 and the production of NO. It can also be observed from
Fig. 21 that the ROP of NO is larger with the addition of 40 % ethanol
than with the addition of 20 % ethanol.
4. Conclusions
In this paper, the combustion characteristics of ammonia/ethanol/
air mixtures with different ethanol additions at different initial pressures
were compared, and the flame stability was analyzed for various initial
pressures and ethanol energy fractions. Laminar burning velocity and
Markstein length were studied and the accuracy of certain reaction
mechanisms was verified. The sensitivity of laminar burning velocity
and the reaction paths of nitrogen-containing elements were simulated
and analyzed using CHEMKIN-PRO software. The following conclusions
can be drawn from the experiments:
1) Laminar burning velocity is positively correlated with the initial
temperature and ethanol energy fraction, and negatively correlated
with the initial pressure. The laminar burning velocity reaches its
maximum when the equivalence ratio is between 1.0 and 1.1. At an
initial pressure of 0.5 MPa, the promotional effect of ethanol addition
H. Yang et al.
on ammonia combustion is more pronounced under lean combustion
than under rich combustion. With increasing initial pressure, the
enhancing effect of 20 % ethanol on ammonia combustion gradually
weakens.
2) The adiabatic flame temperature is positively correlated with the
initial temperature and the ethanol energy fraction, and the effect of
initial pressure on the adiabatic flame temperature is not obvious.
When the adiabatic flame temperature reaches its maximum,
equivalence ratios between 1.0 and 1.1 are observed.
3) Flame hydrodynamic instability increases with increasing ethanol
energy fraction, first strengthens and then weakens with increasing
equivalence ratio. The strongest hydrodynamic instability occurs
within the equivalence ratio range from 1.0 to 1.1. In addition, initial
pressure increases flame hydrodynamic instability and initial tem­
perature has little effect on it.
4) When ethanol energy fraction is greater than 20 %, the thermal
diffusion instability under lean combustion is weaker than under rich
combustion. The changes in initial pressure and temperature have
little effect on thermal diffusion instability.
5) When the initial pressure is maintained at 0.5 MPa and the ethanol
energy fraction is less than or equal to 20 %, the variation of the
Markstein length with the equivalence ratio is similar to pure
ammonia. Specifically, it increases with an increase in equivalence
ratio, resulting in the stabilization of the flame front’s protruding
region. When the ethanol energy fraction is greater than or equal to
40 %, the Markstein length is negatively correlated with the equiv­
alence ratio, ethanol energy fraction, and initial pressure. Increasing
the equivalence ratio and ethanol energy fraction both lead to an
increase instability in the protruding region of the flame front.
6) Under current experimental conditions, none of these seven mech­
anisms can comprehensively and accurately predict laminar com­
bustion velocity. The CEU mechanism is relatively accurate,
especially under lean combustion and high pressure. In addition, the
current ammonia/ethanol mixing mechanisms still need further
improvement.
7) The three most sensitive reactions to laminar flame velocity are H +
O2<=>O + OH, H + O2 (+M)<=>HO2 (+M), and NH2 +
NO<=>NNH + OH⋅NH3 is primarily oxidized to NH2 radicals by OH
radicals, O radicals, and H radicals. NO is mainly formed from HNO
and N by the reactions HNO + H <=>NO + H2, HNO + OH<=>NO
+ H2O and N + O2<=>NO + O. When compared to a 20 % ethanol
blend, the addition of 40 % ethanol results in higher molar fractions
of OH and O radicals, accompanied by a higher peak in the total ROP
of NO.
CRediT authorship contribution statement
Hongen Yang: Writing – original draft, Investigation. Jiangping
Tian: Writing – review & editing, Funding acquisition. Zechuan Cui:
Investigation. Mingyuan Ye: Investigation. Xiaolei Zhang: Writing –
review & editing, Investigation. Qingxing Zhou: Investigation. Kaile
Wei: Writing – review & editing. Jianbang Wang: Investigation.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
No data was used for the research described in the article.
Acknowledgments
This work was supported by National Natural Science Foundation of
14
Fuel 367 (2024) 131350
China (Project No.52071064)
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