Combustion and Flame 246 (2022) 112411

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Combustion and Flame

journal homepage: www.elsevier.com/locate/combustflame

Laminar burning velocities and nitric oxide formation in premixed

dimethyl ether/air flames: Experiments and kinetic modeling
Marco Lubrano Lavadera∗, Christian Brackmann, Alexander A. Konnov
Division of Combustion Physics, Lund University, P.O. Box 118, Lund SE-22100, Sweden

a r t i c l e i n f o a b s t r a c t

Article history: Adiabatic laminar burning velocities and post-flame NO mole fractions for flat, non-stretched, premixed
Received 27 April 2022 dimethyl ether/air flames were experimentally determined with a heat flux burner combined with laser-
Revised 21 September 2022
induced fluorescence diagnostics, over equivalence ratios ranging from 0.7 to 1.6, at atmospheric pressure
Accepted 22 September 2022
and initial temperatures from 298 to 338 K. The present burning velocity measurements were then com-
Available online 8 October 2022
pared with selected data available in the literature obtained with different techniques. The comparison
Keywords: showed reasonably good agreement with recent datasets obtained at different temperatures, as well as
Dimethyl ether possible outliers not suitable for the validation of kinetic models. The detailed kinetic mechanism of
Laminar burning velocity the authors was extended by the reactions of dimethyl ether. A comparison of experimental and com-
Nitric oxide putational results using two contemporary detailed chemical kinetic mechanisms, along with the one
Heat flux method from the authors presented in this work, was also conducted and discussed. Discrepancies between ex-
LIF
periments and model predictions and among models themselves were observed, especially under rich
Detailed kinetic mechanism
conditions. Further numerical analyzes were performed to identify the main causes of the observed dif-
ferences. Notwithstanding, the present model showed overall good performances in reproducing both
laminar burning velocities and nitric oxide mole fractions. Kinetic modeling was also performed to en-
hance the understanding of the intrinsic NOx emission characteristics of dimethyl ether by comparing the
present measurements with those obtained for ethanol/air flames under identical conditions.
© 2022 The Author(s). Published by Elsevier Inc. on behalf of The Combustion Institute.
This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)

1. Introduction Any kinetic combustion mechanism, to be successful, must be

With the recent advancements toward the development of
cleaner and more efficient combustion processes, dimethyl ether
(DME) has received considerable attention as a promising alterna-
tive fuel or fuel additive for conventional Diesel [1–18], homoge-
neous [19,20] and premixed charge compression ignition engines
[21], as well as land-based industrial gas turbines [22,23]. With the
rising interest in DME as a prospective fuel for various practical ap-
plications, the availability of accurate and reliable kinetic models
that can predict its combustion characteristics and pollutant emis-
sions has become essential for the optimal design of combustion
devices. For these reasons, the chemical kinetics of DME has been
widely investigated in the last two decades, and numerous experi-
mental and theoretical studies on its oxidation and pyrolysis under
various conditions have been performed, which led to the develop-
ment of many detailed and skeletal/reduced chemical kinetic mod-
els, as recently summarized by Stagni et al. [24].
∗
Corresponding author.
E-mail address: marco.lubrano_lavadera@forbrf.lth.se (M. Lubrano Lavadera).
able to predict, among other fundamental combustion character-
istics, measured laminar burning velocities (SL ) with reasonable
agreement. Hence, SL for DME has been measured in previous
studies at various equivalence ratios (), inlet temperatures (Tg ),
and pressures. Table S1 in the Supplementary Material (SM) lists
all the studies available in the literature together with the ex-
perimental conditions investigated. Measurements have been car-
ried out using a variety of methods such as Bunsen burners
[25], constant-volume cylindrical/spherical vessels [26–40], single-
jet wall-stagnation flames [41], counterflow twin flames [42], or
externally heated diverging channels [43–46]. Unfortunately, al-
though an extensive number of experimental data for SL of DME
mixtures exists in the literature, available datasets are inconsistent,
as pointed out in the review by Konnov et al. [47]. This hampers
the validation of kinetic models. Therefore, due to the significance
of SL information, additional, independent measurements of high
fidelity are necessary.
Although there is no general consensus on the best approach to
measure SL , the flat-flame-based heat flux method is currently con-
sidered highly accurate since it produces a flame approaching the
stationary, adiabatic, one-dimensional, and stretchless state. In fact,

https://doi.org/10.1016/j.combustflame.2022.112411
0010-2180/© 2022 The Author(s). Published by Elsevier Inc. on behalf of The Combustion Institute. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/)
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
as shown in several investigations, SL measured using this method
under the same conditions in different laboratories often overlap
within the experimental uncertainties, which are usually on the
order of ±1 cm/s. Nevertheless, heat flux method experiments for
DME/air mixtures were not available when the review of Konnov
et al. [47] was published. Recently, Wang et al. [48] and Shrestha
et al. [40] measured SL of DME/air mixtures using the heat flux
method. Hence, it is expected that the availability of such recent
measurements can provide additional scrutiny of the data consis-
tency.
Apart from SL , also the need to curtail pollutants in combus-
tion systems has stimulated the study of DME detailed chemistry.
Due to the promising utilization of DME in compression ignition
engines, a considerable number of studies on pollutant emissions
have been focused on engine applications. All the experiments
have reported nearly zero soot emissions from engines fueled with
DME. This was attributed to the high oxygen content in the fuel
molecule, the low carbon-to-hydrogen ratio, and the absence of
carbon-carbon bonds. On the other hand, it was found that DME
may produce lower [1,2,8,11,14], comparable [3,9], or even higher
[3,4,9,10,12,15,17] nitrogen oxides (NOx ) emissions compared to
diesel fuel operation and it appears that such emissions in diesel
engines are not necessarily related to the chemical properties of
DME but rather to the engine operating conditions, fuel supply sys-
tem, and engine specifications. In fact, in practical engine systems,
it is not possible to maintain identical operating conditions for dif-
ferent fuels because the change in physical and chemical fuel prop-
erties needs to be compensated by adjusting engine parameters.
This can significantly modify the combustion environment affect-
ing NOx formation, such as combustion mode, local flame temper-
ature, residence time in the high-temperature zone, and local 
[4–9,11–15,17,18,21]. Therefore, the intrinsic NOx formation char-
acteristics of DME compared to those of hydrocarbon fuels are not
as clear as in the case of soot. For example, Teng et al. [6] sug-
gested that the influence of the oxygen content in DME on the
NOx formation behavior is insignificant, in contrast to what was re-
ported by other authors [16,17]. Hence, in order to reconcile these
results, fundamental experimental studies under well-defined con-
ditions, which can be used for comparison with model predictions,
are required. To date, most fundamental research on the pollutant
emissions from DME combustion has been focused on soot pre-
cursors [49–56] or on fuel-NOx interactions at low temperature to
mimic exhaust gas recirculation [57–65], while very few studies
have explored NOx formation at high temperature. In detail, Hwang
et al. [66] experimentally investigated the NOx emission behavior
of DME/air laminar co-axial jet diffusion flames and compared it to
that of ethane to investigate the effect of the oxygen atom in the
DME molecular structure. The nitric oxide (NO) emissions of DME
were found to be lower in comparison with those of ethane for
the same conditions. This was mainly attributed to (1) the shorter
flame length of DME, which decelerates the rate of thermal-NO for-
mation due to a reduction in the residence time/increase of SL, and
(2) the presence of the oxygen atom in the ether structure, which
decreases the level of prompt-NO in the primary zone due to the
scavenging of hydrocarbon radicals. An auxiliary computational in-
vestigation adopting the counterflow configuration with detailed
chemistry and transport models was conducted to interpret the re-
sults but not to predict them since, as the authors stated, the ex-
periments were carried out in a multi-dimensional flame. The nu-
merical results revealed that another cause of comparatively lower
NOx emissions from DME is the activation of a distinct NO reburn-
ing mechanism NO+HCCO=HCNO+CO in the fuel-rich region, not
apparent in the ethane flame. The authors stated that this behav-
ior is due to the fast pyrolysis and oxidation reactions of DME in
the fuel-rich region, owing to the existence of the C–O bond in
the chemical structure of DME, which breaks more easily than C–H
2
Combustion and Flame 246 (2022) 112411
bonds [66]. Similar findings and explanations were later reported
by Lee et al. [67], who experimentally investigated the NOx emis-
sion characteristics of DME, LPG, and their blend using a laminar
counterflow diffusion flame. This mechanism of NO reduction was
also subsequently confirmed by Yamamoto and Kajimura [63], who
studied DME reburning under flow-reactor conditions. However,
Marrodán et al. [61], when studying acetylene/DME/NO mixtures in
a flow reactor, found that the highest NO consumption under fuel-
rich conditions was achieved in the absence of DME because the
availability of O-atoms in DME promotes HCCO oxidation, which
competes with the reburning channel. Such an explanation is in
contrast with the previous findings [63,66,67].
To clarify these issues, one of the most effective approaches
is to experimentally and numerically investigate NO formation in
premixed flames, where different NO formation mechanisms can
be separated by changing . In this regard, Frye et al. [68] com-
pared the relative NO emissions from DME, propane, and n-butane
laminar premixed conical flames over a broad range of stoichiome-
tries at atmospheric pressure. NO production was analyzed by
Fourier-transform infrared spectroscopy through probe sampling
above the flame. Consistent with the abovementioned studies, NO
concentrations from DME flames were found to be lower, or at
worst equal, to those from propane and n-butane flames over the
same range of stoichiometries. However, the authors interpreted
the observed behavior only in terms of differences in the SL , thus
different residence times. Moreover, the results obtained in the
study of Frye et al. [68] cannot be used to validate kinetic mod-
els for several reasons. The main reason is that the probe height
was not held constant with respect to the burner, and no quanti-
tative information about the height was provided. Furthermore, as
stated by the authors themselves, the experimental results were
affected by a number of perturbations, such as dilution of the
combustion products due to the probe sampling above the flame
zone, uncertainties in the measured flow rates, along with intrinsic
non-idealities associated with conical flames. Recently, Eckart et al.
[69] investigated premixed polyoxymethylene flames at different
temperatures on a heat flux burner configuration and measured
NOx profiles for DME as a function of height above the burner
(HAB) using probe sampling. The experimental results were com-
pared with simulations using a detailed kinetic mechanism devel-
oped by the authors, which was found to overestimate the mea-
sured NOx concentrations. The authors attributed the observed dis-
crepancy to a combination of experimental and model uncertain-
ties. As a matter of fact, the analysis by Eckart et al. [69] was
limited to  = 0.8, 1.0, and 1.2, which in the case of premixed
methane flames was shown [70] to be the  range where distur-
bances to the flow and temperature field in the flame by the in-
vasive probe can be relevant. In this regard, laser-induced fluores-
cence (LIF) coupled with premixed flat flames represents a viable
arrangement for testing the kinetics of nitrogen since spatially re-
solved, quantitative, sensitive measurements of NO can be carried
out non-intrusively, and it is easy to model the 1-D configuration.
In view of the above considerations, the goal of the current
study is threefold:
(1) To extend the existing experimental database on the SL of
DME/air flames by new measurements using the heat flux
method and to compare obtained data with those available
to evaluate data consistency.
(2) To provide, for the first time, accurate experimental data on
NO mole fractions for these flames using LIF.
(3) To compare the present and the available experimental data
with those computed with mechanisms selected from the
literature, as well as the one from the authors extended
to DME in this work, to assess their performances. Kinetic
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
modeling was also performed to enhance the understanding
of the intrinsic NOx emission characteristics of DME.
2. Experimental details
Planar, adiabatic, non-stretched, premixed laminar DME/air
flames at atmospheric pressure were stabilized on a perforated
plate heat flux burner of improved design. The experimental setup
has been described elsewhere [71], thus only the relevant infor-
mation is provided here. The improved flat-flame burner used in
the present work has been described in detail in [72]. It consists
of a brass plate integrated into the burner head, perforated with
0.4 mm-diameter holes at a pitch of 0.47 mm. The plate thickness,
nominal diameter, and effective perforation area are respectively
2 mm, 3 cm, and 6.9004 cm2 . The burner plate edge is maintained
at 368 K by means of a heating jacket with circulating water, while
Tg was fixed at 298, 308, 323, and 338 K (±1 K) by a separate
water jacket surrounding the plenum chamber. SL was determined
by changing the velocity of the unburned gas until a uniform ra-
dial temperature distribution over the burner plate, recorded by 15
type E thermocouples (0.076 mm bare wire diameter) soldered in
the burner plate, was achieved. Pure DME (99.9%) and synthetic
air (21% O2 , 1% relative uncertainty) were supplied by Linde, and
their required flow rates were controlled by two Bronkhorst High-
Tech digital thermal mass flow controllers. Both flow meters were
calibrated using a Ritter TG10 drum-type gas meter. The total un-
certainty of the flow rate is a sum of the 0.5% stated accuracy of
the calibrator and the stated flow repeatability of the mass flow
controllers, which corresponds to 0.2% of the set operating condi-
tions.
Detailed analysis and quantification of the experimental uncer-
tainties were reported earlier [71,72], and the overall accuracy of
SL in the present measurements was estimated to be better than
±0.4 cm/s.  was varied from 0.7 to 1.6 with increments of 0.1 and
a maximum uncertainty of 0.016. Then, at each  and Tg = 338 K,
the adiabatic flame was produced to measure NO. All experimental
data with associated uncertainties are tabulated in the SM.
The setup described in detail in [70] for LIF measurements
of NO mole fraction (XNO ) was employed in this study. Excita-
tion of NO was made in the A2  + ←X2  (0–0) vibronic band at
225.5 nm in air using a combined Nd:YAG and dye laser system.
The measurement volume, defined by a laser beam focused across
the burner center at HAB = 10 mm (±0.5), was imaged onto the
slit of a spectrometer. A photomultiplier tube at the spectrome-
ter exit, where an additional slit was mounted, was used to de-
tect the fluorescence signal in the (0–1) γ -band of the A2  + →X
2  (0–0) NO transition at 236 nm. The pulse energy used (2–
2.3 mJ/pulse) together with the beam focusing allowed to conduct
measurements with a laser irradiance under saturated conditions.
The photomultiplier signal was registered by a digital oscilloscope
and averaged over 128 laser pulses. In addition, data recorded with
the laser tuned to 225.38 nm, off any NO resonance, were system-
atically subtracted from the corresponding measurements made
on the Q2 (26.5) NO resonance. The resulting peak value was con-
verted into XNO using the calibration methodology described in
[70], where the signal was measured in a fuel-lean syngas flame
seeded with different levels (below 100 ppm) of NO. According to
[70], the experimental uncertainty of NO quantification is within
8.7%.
3. Modeling details
The freely-propagating Premix laminar flame-speed code of the
ANSYS Chemkin 17.0® software was used to simulate the flames.
The Soret effect, downstream radiative heat losses, and multicom-
ponent diffusion were all included in the computations. In partic-
3
Combustion and Flame 246 (2022) 112411
ular, heat losses were calculated with an optically-thin radiation
model, which included Planck absorption coefficients of H2 O, CO,
CO2 , CH4 , NO, and N2 O. Simulations have pointed out that radia-
tive heat losses have an important impact on the thermal NO pre-
dictions (up to 7%), but their effect on SL is negligible (from 0.01 to
0.4%, depending on ). All the numerical solutions were obtained
by setting the GRAD and CURV parameters to 0.03, resulting in
50 0–70 0 grid points over the domain of 3 cm. To shift the sim-
ulated distances of the free flame to the corresponding HAB, the
initial distance of HAB = 0 mm was fixed to the distance at which
the surface plate temperature of 368 K was achieved.
The main objective of the kinetic modeling was to evaluate the
ability of current kinetic schemes in predicting SL and NO pro-
duction for DME/air flames. It should be noted that, as written in
the introduction, many kinetic mechanisms for DME combustion
are available, but only a few of them incorporate the NOx sub-
set. Thus, simulations were carried out with two comprehensive
mechanisms that incorporate NOx chemistry, namely the San Diego
[73] and CRECK [74] models.
4. Detailed kinetic mechanism
Another goal of this work was to present an updated detailed
chemical kinetic reaction mechanism denoted here as the Kon-
nov model. Hierarchically structured and built according to the
first-principles approach, it is based on the C0 –C3 core mechanism
from [75] together with the NH3 /NOx subsets recently updated in
[76,77]. Additionally, as a result of a continuing effort to model
the combustion of hydrocarbons up to C3 , the kinetic subset de-
scribing pyrolysis and oxidation of DME, including thermodynamic
and transport properties, has been developed in the present work
and added to the base model with no adjustments to the core
mechanism. Thermodynamic and transport properties of relevant
species were adopted from the AramcoMech 3.0 model [78], except
for CH3 OCH3 (DME) and CH3 OCH2 for which the thermodynamic
data were taken from the Burcat database [79], and for CH3 OCH2 O
that were taken from the Goldsmith database [80]. In total, 75
reactions related to the DME subset were evaluated one by one,
and the most reliable rate constants were implemented, avoiding
adjustment or tuning of the parameters to accommodate experi-
mental results. The rate constants for DME decomposition and H-
abstraction reactions by H, O, OH, HO2 , O2 , CH3 , and CH3 O have
been adopted from available experimental and theoretical studies
[81–88]. The rate constants of H-abstraction reactions by CH3 O2 ,
C2 H5 O2 , CH3 OCH2 O2 , and HCOO have never been experimentally
or theoretically determined. Following Hashemi et al. [89], 20% and
16% of the rate constant for H-abstraction by HO2 is attributed to
the abstractions by CH3 O2 and C2 H5 O2 , respectively. The rate con-
stant of the H-abstraction reaction by CH3 OCH2 O2 was estimated
by Fischer et al. [90] and has since then been implemented in
many DME models. Hashemi et al. [89] suggested this rate to be
double the rate of reaction CH3 O2 +CH3 OH. In the present work,
it is assumed equal to that of the abstraction reaction by C2 H5 O2 .
For reaction with HCOO, Fischer et al. [90] suggested a rate con-
stant twice that of the reaction with CH3 OCH2 O2 . In the present
model, it is assumed equal to that of reaction with CH3 O2 . The re-
maining rate constants related to DME and methyl formate subsets
are mainly adopted from the Glarborg model [89], but rate con-
stants for some reactions have been selected from other sources
[90–95] if considered more reliable. Besides methyl formate, formic
acid is also an important intermediate in DME oxidation at low
temperatures. The sub-mechanism describing its oxidation was al-
ready implemented in the model based on the experimental and
modeling study presented earlier [96], and no modifications have
been applied to it in the present work. The choice of the rate con-
stants not mentioned here is presented in Section 2 of the SM. In
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
addition, Table S2 in the SM lists the 75 reactions added to the
mechanism in this work, along with selected rate coefficients and
their sources. When pressure-dependent rate constants are pro-
vided in PLOG format, only the term at 1 atm is shown. Extensive
testing of the present model is reported in the SM (Figs. S1–S21)
and includes speciation and oscillation data in Jet Stirred [93,97,98]
and Plug Flow [90,99] Reactors, ignition delay times in shock tubes
[91,100–107], rapid compression machines [91,94,108], and flow
reactors [109], as well as SL at high pressure [27,31,40]. The full ki-
netic model consists of 3289 elementary reactions and 268 chem-
ical species, and is provided in Chemkin format in the SM.
5. Results and discussion
5.1. Laminar burning velocity
As mentioned in the introduction, a large number of experi-
mental data on the SL of DME/air flames is available in the liter-
ature. However, Konnov et al. [47] found a notable scatter among
literature datasets, especially at the extreme sides of stoichiometry.
In particular, even considering only stretch-corrected data, the dis-
agreement in the experimental SL was found to be within 20% at
 = 1 and reached about 60% and 40% under very rich or very lean
conditions, respectively. Furthermore, differences in the  corre-
sponding to peak SL of up to 0.23 were also observed. This scat-
ter is far beyond the evaluated uncertainty (if reported) from ex-
isting studies, and it is much higher than the observed discrep-
ancies among numerical predictions using recent models, which
is, in general, below 10% and reaches about 20% only under very
rich conditions. Considering the criticism raised by Konnov et al.
[47] on some of the reported data, in the following, the comparison
at ambient temperature will focus only on the data that were con-
sidered more reliable by Konnov et al., namely [27,31,35,36,42] and
on the data that were published after their review [40,48]. Hence,
a comparison of the experimental SL versus  obtained in this
study at room temperature and atmospheric pressure with those
by Qin and Ju [27], de Vries et al. [31], Song et al. [35], Yu et al.
[36], Wang et al. [42], Wang et al. [48] and Shrestha et al. [40] is
shown in Fig. 1. Wang et al. [48] measured SL using the heat flux
method, while the experiments of Shrestha et al. [40] were con-
ducted at TU-Freiberg utilizing a heat flux burner and at KAUST
using a constant volume spherical vessel with non-linear extrap-
olation for extracting unstretched SL . Non-linear stretch corrected
data were also reported by Qin and Ju [27] using the counterflow
twin flame technique, whereas all the other datasets [31,35,36,42]
were obtained using the spherical flame method with linear ex-
trapolation to zero stretch.
Considering all the datasets, the disagreement in the experi-
mental SL is found to be within 6% at 1.0 <  < 1.2 and reaches
about 32% and 23% under very lean or very rich conditions, respec-
tively.
Referring only to experimental data obtained using the heat
flux method, present measurements and those obtained by Wang
et al. [48] overlap within experimental uncertainties over the
whole stoichiometric range explored. Although Shrestha et al.
[40] reported comparatively lower values, the overall experimen-
tal scatter observed in Fig. 1 is reduced to only about 5–7% for
0.9 <  < 1.6, which is well within the observed discrepancies
among model predictions, except for  = 0.7, where the experi-
mental scatter reaches 15%, which however is still well below the
32% observed among earlier studies. In particular, at  < 1.0, the
experimental SL obtained by Qin and Ju [27] and by Yu et al.
[36] lie outside the scatter constrained by the recent measure-
ments. The same applies to the SL measured by de Vries et al. [31],
Song et al. [35], Wang et al. [42] at  > 1.4. At  between 1.0 and
1.4, all the datasets are within the scatter. The consistency of these
4
Combustion and Flame 246 (2022) 112411
Fig. 1. Experimental (symbols) and numerical (lines) SL versus  at Tg = 298 K and
p = 1 atm for DME/air flames. Black symbols: heat flux method (squares present
work, circles [48], triangles [40]). Blue squares: outwardly propagating spherical
flames with non-linear extrapolation [40]. Red symbols: outwardly propagating
spherical flames with linear extrapolation (squares [31], circles [35], up triangles
[36], down triangles [27]). Green squares: counterflow flames with non-linear ex-
trapolation [42]. Solid black line: Konnov. Dashed red line: San Diego [73]. Dotted
blue line: CRECK [74].
data provides a valid opportunity to test the ability of the devel-
oped model to predict the SL of DME flames over a wide range
of . Thus, the computed SL based on the aforementioned Kon-
nov, San Diego, and CRECK detailed kinetic models are also shown
with lines in Fig. 1. Qualitatively, the models reproduce the gen-
eral trends of the experiments, with the peak of SL occurring un-
der slightly rich conditions. The Konnov and CRECK models predict
the peak value at  = 1.2, while the experimental one, as well
as that computed with the San Diego model, occurs at  = 1.1.
Quantitatively, model predictions with the three mechanisms are
very close to each other for lean mixtures and lie within the ex-
perimental scatter. For near-stoichiometric flames, the experimen-
tal results are very well predicted by the San Diego and Konnov
mechanisms, whereas the CRECK mechanism shows slightly higher
values. If only consistent datasets are considered under rich condi-
tions, the discrepancy between experimental data and model pre-
dictions, as well as among predictions themselves, increases with
increasing , reaching a maximum relative difference of about 24%
at  = 1.6, where the San Diego mechanism shows the best agree-
ment. Overall, it can be concluded that if consistent datasets are
used for the comparison, all the mechanisms provide a satisfactory
prediction of SL data over the full range of  since the level of
discrepancy is considered moderate compared to what was shown
in the previous DME studies. In this regard, the current measure-
ments provide additional benchmark data of high fidelity for test-
ing the accuracy of DME combustion models.
As mentioned before, the SL measurements have been per-
formed at several Tg in the present work. Fig. 2 compares the new
SL data at Tg = 298, 308, 323, and 338 K with predictions of the
Konnov model, which accurately reproduces the SL increase with
temperature. Calculations with the San Diego and CRECK mecha-
nisms are not shown in Fig. 2 for clarity, but both mechanisms
predict a similar temperature dependence, as will be shown below.
The overall dependence of SL on temperature can be described
by a simple empirical correlation SL /SL 0 = (Tg /Tg 0 )α , where SL 0
is the burning velocity at a reference temperature Tg 0 [47]. Re-
lying on this correlation, one could expect a linear variation of
the experimental SL when plotted on a log(SL ) vs. log(Tg ) scale,
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
Fig. 2. Present experimental (symbols) and numerical (lines) SL versus  at differ-
ent initial temperatures and p = 1 atm for DME/air flames.
which helps in the examination of the consistency of experimen-
tal datasets obtained at different Tg and identification of possible
outliers not suitable for validation of kinetic models. There are few
experimental data available for comparison in the higher tempera-
ture range for DME/air mixtures. In particular, Shrestha et al. [40],
in addition to the results presented in Fig. 1, conducted experi-
ments at 373 K using the heat flux method over the 0.6–1.9 
range. Yu et al. [36] and Wu et al. [37] measured the SL of DME/air
mixtures at  = 1.0, respectively, in the 320–395 K and 333–
453 K ranges using a constant volume cylindrical chamber with
linear extrapolation for extracting unstretched SL , whereas Vargh-
ese et al. [43] presented SL results from 400 to 650 K over the
0.7–1.4  range using the externally heated mesoscale diverging
channel technique.
Figure 3 shows the variation of SL with Tg at different . The
present and literature experimental values are shown with differ-
ent symbols, while the solid lines show a linear fit based on the
Tg range explored in the current measurements. First, it can be ob-
served that the SL obtained in the current work (solid squares) fol-
low linear trends at each , which proves the consistency of the
measurements obtained at different Tg . Then, the extrapolated val-
ues at higher Tg are in fair agreement with the data reported in the
literature, while the measurements at  = 1 and 320 < Tg < 395 K
by Wu et al. [37] (green circles) are obvious outliers. It should be
noted that the results reported by Wu et al. [37] were obtained
in the same laboratory as those by Yu et al. [36] (green triangles)
but published in separate papers. In this regard, the authors men-
tioned that the error in , though not being quantified, was the
major source of experimental uncertainty due to the partial pres-
sure method used for mixture preparation. This is a reasonable ex-
planation of the inconsistency observed in Fig. 3, as the data by
Wu et al. [37] correlate with the present trend obtained at  = 0.9.
In addition, it can be seen that the results obtained by Varghese
et al. [43] (open squares) start to diverge from the present trend
at Tg > 500 K, particularly under lean conditions, resulting in dif-
ferent temperature dependencies. A comparison of the power ex-
ponent α derived from the empirical power-law correlation from
both the present data at 298 < Tg < 338 K and those by Vargh-
ese et al. at 400 < Tg < 650 K, as well as from modeling results
could be very instructive to elucidate the reasons for the observed
inconsistency across different temperatures and .
As shown in Fig. 4, α for DME/air flames varies non-linearly
with , with a shape very similar to that found for many hydro-
5
Combustion and Flame 246 (2022) 112411
carbon fuels [47]. The variation of α derived from the present mea-
surements is in good agreement with that predicted by the three
kinetic mechanisms, except for  > 1.4 where model predictions
start to diverge with the San Diego model being the best, in agree-
ment with what is observed in Fig. 1. Consistent with the trends
shown in Fig. 3, α derived from the experimental data of Varghese
et al. are higher than those derived at lower temperatures in the
present work, particularly for lean mixtures. In this regard, Alek-
seev et al. [110] found that for hydrogen flames, α tends to rise
when shifting the correlation interval to Tg > 500 K, especially in
lean mixtures. To verify if this also applies to DME flames, α de-
rived at 400 < Tg < 650 K is compared with predictions obtained
in the same Tg range using the San Diego mechanism, shown with
the dashed red line. The computations are in excellent agreement
with the experimental data of Varghese et al. [43], which indirectly
proves their consistency with the present datasets; thus, both can
be used for the validation of kinetic mechanisms. Moreover, this
analysis also points out that the variation of α with the fitted
temperature range is a general behavior and does not depend on
the fuel. Therefore, α derived in the present work should not be
used to extrapolate SL at Tg > 500 K, as well as α derived from
[43] should not be used to extrapolate SL down to ambient tem-
perature. This is the reason why, contrary to the review of Konnov
et al. [47], the data from [43] have been excluded from the com-
parison at ambient temperature (Fig. 1).
5.2. NO profiles
Results of post-flame XNO measurements, carried out 10 mm
above the burner surface, are shown in Fig. 5 as a function of .
As  increases, XNO rises until a peak of ∼84 ppm is reached at
 = 1.0, then smoothly decreases until a plateau is reached from
 = 1.3 to 1.6. Fig. 5 also presents with lines the computed results
for XNO using the three models. Generally, the Konnov model offers
an improvement over previous mechanisms in the whole  range.
Specifically, all models reproduce experimental trends for  < 1.3;
however, the San Diego and CRECK overestimate the peak XNO by
about 18 and 15 ppm, respectively, while the Konnov model pre-
dicts it well. At  > 1.2 the Konnov model slightly overpredicts
XNO with a maximum discrepancy of about 7 ppm. Nevertheless,
while the computations of the Konnov mechanism are in excellent
agreement with the experimental trend in rich mixtures, evident
discrepancies are found in the qualitative behavior of the other two
schemes. Possible explanations for the discrepancies observed be-
tween predictions and experimental data are discussed below, to-
gether with the effect of  on XNO .
Sensitivity analyzes of NO mole fractions for stoichiometric and
rich ( = 1.3) mixtures under the conditions shown in Fig. 5 have
been carried out as illustrated in Figs. 6 and 7, where a posi-
tive/negative normalized A-factor sensitivity coefficient means that
XNO is increased/decreased with the increase of the specific rate
constant. From Fig. 6 it can be observed that the most sen-
sitive reactions are the same for the three models, except for
NNH+O=NH+NO, which is not implemented in the San Diego
mechanism. Indeed, nitrous oxide- and NNH-routes, which are im-
portant in lean flames, are still operational at  = 1.0. However,
the peak at  = 1.0 shown in Fig. 5 is mainly due to the Zel’dovich
thermal-NO mechanism, which contributes the most due to the
very high temperature (2257 K) and sufficient residence time given
by the selected HAB = 10 mm. The mechanism of thermal-NO for-
mation is well established: N2 reacts with oxygen atoms in the re-
action N2 +O=NO+N (presented in the reverse direction in Fig. 6),
followed by oxidation of N by OH or O2 . Thus, the formation of
NO through the thermal mechanism is also dependent on the O/H
radical pool, as shown in Fig. 6, which is usually controlled by the
fuel oxidation chemistry. Considering that all models predict SL at
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov Combustion and Flame 246 (2022) 112411

Fig. 3. Experimental (symbols) SL and linear fit (lines) versus Tg at different  and p = 1 atm for DME/air flames. Solid squares: present work (heat flux method). Crosses:
[40] (heat flux method). Up triangles: [36] (outwardly propagating spherical flames). Circles: [37] (outwardly propagating spherical flames). Open squares: [43] (externally
heated diverging channels).

Fig. 4. Experimental (symbols) and numerical (lines) α versus  at p = 1 atm
for DME/air flames. Black squares: present work (298 < Tg < 338 K). Red circles:
[43] (400 < Tg < 650 K). Black line: Konnov (298 < Tg < 338 K). Solid red line: San
Diego [73] (298 < Tg < 338 K). Dashed red line: San Diego [73] (400 < Tg < 650 K).
Blue line: CRECK [74] (298 < Tg < 338 K).
Fig. 5. Experimental (symbols) and numerical (lines) XNO versus  at
HAB = 10 mm, Tg = 338 K and p = 1 atm for DME/air flames. Black solid
line: Konnov. Red dashed line: San Diego [73]. Blue dotted line: CRECK [74].

near-stoichiometric conditions in a satisfactory way (see Fig. 1), an

equally accurate description of the O/H radical pool would be ex-
pected (see Fig. S22 in the SM). This means that the overestimation
of the peak XNO using the San Diego and CRECK models is mainly
due to an overestimation of the rate constant for the rate-limiting
step N2 +O=NO+N. As a matter of fact, in the Konnov model, the
rate constant for this key reaction was derived in a recent study
on methane/enriched air flames [76], and at 20 0 0 K, it is about
5% lower compared to that presented in the San Diego and CRECK
mechanisms.
On the other hand, Fig. 5 reveals that the description of the
NO formation in rich mixtures has the highest uncertainty since
the XNO profiles predicted by three kinetic mechanisms are in
Fig. 6. NO sensitivity coefficients calculated at  = 1.0, Tg = 338 K, p = 1 atm, and
significant disagreement among themselves, and only the Konnov
HAB = 10 mm using the Konnov (black bars), San Diego [73] (red bars) and CRECK
mechanism provides a fairly good description of the experimen- [74] (blue bars) mechanisms.
tal data. The XNO sensitivity analysis in Fig. 7 performed at the

6
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov Combustion and Flame 246 (2022) 112411

Fig. 7. NO sensitivity coefficients calculated at  = 1.3, Tg = 338 K, p = 1 atm, and

HAB = 10 mm using the Konnov (black bars), San Diego [73] (red bars) and CRECK
[74] (blue bars) mechanisms.
Fig. 8. Experimental (symbols) and numerical (lines) XNO versus  at
HAB = 10 mm, Tg = 338 K and p = 1 atm for DME/air (black symbols and
line) and ethanol/air (red symbols and line) flames. Experimental results for
conditions of experiments at  = 1.3 shows that the nitrous ox- ethanol are from [111].
ide and thermal-NO routes are suppressed due to lack of atomic
oxygen, while the prompt-NO route gains importance and is re-
sponsible for the plateau observed in Fig. 5. According to the
Konnov model, the amount of NO formed almost exclusively de-
pends on the rate of the prompt mechanism initiation reaction
CH+N2 =H+NCN, which is the most sensitive, and subsequent con-
version of NCN into HCN through the reaction NCN+H=HCN+N.
Reactions that promote/inhibit the formation of CH are also im-
portant because of the direct involvement of such a radical in the
interplay between fuel oxidation chemistries and nitrogen through
the prompt-NO route. From Fig. 7 it can be seen that the NCN
pathway is not implemented in the San Diego mechanism, where
the prompt-NO formation is described through the spin-forbidden
reaction CH+N2 =HCN+N, which is the most sensitive. This can ex-
plain the disagreement between experiments and the San Diego
model under rich conditions. Correct prediction of the prompt-NO
formation requires, in addition to an accurate rate constant for the
prompt mechanism initiation reaction, also the ability to predict
the CH concentration, as shown in Fig. 7. Updates of rate constants
for sensitive reactions that lead to an improved description of the Fig. 9. Simulated CH mole fraction (solid lines, left axis) and flame temperature
CH concentration in the Konnov model, together with the update (dashed lines, right axis) in rich flames of DME (black lines) and ethanol (red lines)
at  = 1.3.
of the prompt mechanism initiation reaction, were recently pre-
sented and discussed by Han et al. [76] and can be the reason for
better agreement compared to the CRECK model.
As mentioned in the introduction, another objective of this sponding DME/air flames at  ≤ 1.2, which is well predicted by
work was to enhance the understanding of the intrinsic NOx emis- the Konnov mechanism. This is due to the fact that DME exhibits
sion characteristics of DME due to the conflicting explanations higher flame temperatures compared to ethanol due to its higher
found in previous studies. For this purpose, Fig. 8 shows a com- enthalpy of formation, which confirms the thermal-NO as the pre-
parison between experimental XNO results from this study with dominant mechanism in this  range. In rich mixtures, the XNO
those previously measured in [111] for pure ethanol flames on a measured for both fuels overlap. However, as in the case of DME,
similar installation operated under identical conditions so that a the model tends to slightly overpredict XNO formed in rich ethanol
direct comparison is feasible. This analysis offers the opportunity flames with a maximum discrepancy of 9 ppm at  = 1.4. De-
to elucidate the mechanisms by which NO is produced/consumed spite this, the kinetic model satisfactorily reproduces the experi-
in the case of oxygenated compounds with the same elemen- mental trend as a function of  and the similar production of NO
tal formula (C2 H6 O) but different molecular structures and func- in ethanol and DME flames observed experimentally under rich
tional groups. Kinetic modeling is performed using only the Kon- conditions. Thus, the simulations can be used to elucidate simi-
nov model because it was shown in Fig. 5 to be the best in predict- larities and differences in the kinetics of the two isomers. As dis-
ing the present XNO data. Note that, while the experimental XNO cussed above (Fig. 7), the coupling of the fuel chemistry and the
for ethanol was already published, modeling results for these con- overall process of the prompt-NO formation passes via CH radi-
ditions are reported here for the first time. This extends the range cals. Therefore, the CH radical and temperature profiles calculated
of validation of the developed model. for both fuels at  = 1.3 are compared in Fig. 9. This condition is
Interestingly, the shape of the experimental dependence of XNO chosen as a representative case because XNO is the same for DME
versus  is the same for both isomeric fuels. However, Fig. 8 shows and ethanol flames in both experiments and simulations, and it is
that ethanol/air flames produce lower levels of NO than the corre- analyzed in full detail.

7
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
Fig. 10. Most relevant rates of NO production calculated for DME (black) and
ethanol (red) flames at the point of maximum concentration of CH and  = 1.3,
normalized with respect to the total rate of NO production.
As seen in Fig. 9, the simulated peak mole fractions of the CH
radical are shifted with respect to HAB, but they occur at the same
flame temperature of ∼1840 K. The CH peak is higher in the case
of DME, but the layer width is bigger in the ethanol flame due
to a lower temperature gradient, which partially offsets the higher
amount of CH in the DME flame and explains the similarity of
XNO in rich mixtures between DME and ethanol flames observed
in Fig. 8. A rate of production and reaction path analysis has been
performed at the point of maximum concentration of CH radicals
for both fuels. Analysis of the reaction pathways indicates, as al-
ready known from the literature, that the formation of CH radi-
cals is strongly linked to the fuel-breakdown pathways. In partic-
ular, the formation of CH radicals depends on the competition be-
tween CH3 pyrolysis and oxidation routes, where the former leads
to CH via singlet and triplet CH2 , while the latter mainly leads
to formaldehyde through the reaction CH3 +O=CH2 O+H. The fuel
structure appears to be critical for the formation and consumption
of CH3 . As a matter of fact, since DME does not have C–C bonds, H-
abstraction reactions form the methoxymethyl radical (CH3 OCH2 ),
which promptly decomposes to form formaldehyde and methyl.
The high amount of formaldehyde inhibits CH3 oxidation via the
reverse reaction and enhances CH3 pyrolysis. On the other hand,
acetaldehyde is the main intermediate product of ethanol, which
has a C–C bond, and this stresses the CH3 decomposition/oxidation
competition, leading to a lower maximum of the simulated CH
profile. The rate of production analysis shown in Fig. 10 has been
used to analyze the influence of individual reaction rates on pre-
dicted NO under fuel-rich conditions. In order to facilitate such
analysis, the rates of reactions have been normalized with respect
to the total rate of NO production for both fuels.
As already shown in Fig. 7, the prompt mechanism is the main
source of NO at  = 1.3. The NCN formed via the prompt mecha-
nism initiation reaction is quickly converted to NO inside the flame
zone through a complex sequence of major reactions that involve
the interconversion between several fixed nitrogen intermediates
such as HCN, CN, HCNO, NCO, HNO, NH, and N [112]. Although the
important reactions N+O2 =NO+O and N+OH=NO+H also belong
to the thermal mechanism, the analysis reveals that at  = 1.3, N
radicals are mainly formed through the reactions NCN+H=HCN+N
and NH+H=N+H2 .
In general, the effects of molecular structure on the prompt-
NO production and consumption through reburning reactions are
interwoven and cannot be easily decoupled. However, a clear dif-
ference can be observed in the reburning mechanisms of the two
isomers. In detail, for DME flames, NO is predominantly consumed
via its reactions with small radicals such as CH, HCO, and sin-
8
Combustion and Flame 246 (2022) 112411
glet CH2 , efficiently converting NO back to HCN and HNO. On
the other hand, in the case of ethanol flames, about 40% of the
total rate of NO consumption is due to HCCO through the re-
actions HCCO+NO=HCNO+CO and HCCO+NO=HCN+CO2 , which
do not play an important role for DME (∼20%). This result re-
inforces the findings of Marrodán et al. [61], and it is in con-
trast with other studies [63,66,67] discussed in the introduction.
The reason is given by the fact that HCCO is mainly formed
by C2 H2 +O=HCCO+H and, as explained above, DME converts
only a small amount of its carbon to C2 species compared to
ethanol as a consequence of the absence of C–C bonds. In the
case of DME, C2 hydrocarbons are formed entirely from methyl
recombination, while ethanol can decompose to yield ethylene
(C2 H5 OH=C2 H4 +H2 O), which in turn produces acetylene through
the sequence C2 H4 →C2 H3 →C2 H2 . In addition, in ethanol flames,
a minor path that leads to HCCO is represented by the reaction
CH2 CO+H=HCCO+H2 , which is absent in the case of DME.
6. Conclusion
In this work, post-flame NO mole fractions and adiabatic lam-
inar burning velocities for laminar premixed DME/air flames were
measured with the flat flame-based heat flux method coupled with
the LIF technique over equivalence ratios ranging from 0.7 to 1.6
and initial temperatures from 298 to 338 K, at atmospheric pres-
sure. The present study yields three main findings:
New SL measurements were compared with selected data re-
ported in the literature. Reasonably good agreement was found
at ambient temperature with recent datasets measured with the
heat flux method [40,48] and spherical expanding flames [40]. The
temperature dependence of SL was used to examine the consis-
tency of experimental datasets obtained at higher temperatures,
and the comparison indicated that the measurements obtained by
Wu et al. [37] are inconsistent with present and other SL exper-
iments [36,40]. The power exponent α expressing the tempera-
ture dependence of SL was derived as a function of  based on
the present results and compared to that obtained in a different
temperature range using externally heated diverging channels [43],
which was found to be much higher. A closer look into this dis-
crepancy revealed that the two datasets are consistent and the rea-
son for the deviation is due to the rise of α when shifting the cor-
relation interval to temperatures higher than 500 K, especially in
lean mixtures.
A detailed kinetic model for the combustion of DME was pre-
sented and validated against the new data and selected data from
the literature. Overall good agreement between the experimen-
tal and modeling results was observed. A comparison between
the current consistent experimental data and numerical results
obtained using two detailed kinetic mechanisms, San Diego and
CRECK, was also conducted and discussed. The San Diego model
was found to better predict the present SL experimental data,
while the authors’ model was the best in the prediction of XNO .
Discrepancies between XNO experiments and model predictions
and among models themselves were observed, particularly under
rich conditions. Kinetic analyzes were used to identify the main
shortcomings. At near-stoichiometric conditions, the uncertainty in
the rate constant of the thermal-NO initiation reaction was found
to be responsible for the observed discrepancies. Under rich condi-
tions, a notable difference in the prompt-NO mechanism descrip-
tion was found for the three mechanisms.
A quantitative comparison of experiments and simulation of
XNO in ethanol and DME flames was systematically performed to
enhance the understanding of the intrinsic NOx emission charac-
teristics of DME and to extend the validation range of the present
model, which could satisfactorily simulate XNO for both fuels. XNO
in DME flames was found to be higher than those in ethanol
M. Lubrano Lavadera, C. Brackmann and A.A. Konnov
flames at  < 1.2 as a result of the higher flame temperature of
DME compared to the case of ethanol, while in rich flames, no dif-
ferences were observed. Rate of production analyzes revealed that
the key pathways producing and consuming NO in rich flames are
driven by C1 species in the case of DME and by C2 species in the
case of ethanol as a consequence of the absence of C–C bonds in
the DME molecule.
Declaration of Competing Interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Acknowledgments
This work was supported by the Swedish Energy Agency
through the Center for Combustion Science and Technology
(Project KC-CECOST 22538-4) and by the Knut and Alice Wallen-
berg Foundation through grant KAW2019.0084 COCALD. The help
of Yijing Mao during the initial stage of experiments is gratefully
acknowledged.
Supplementary materials
Supplementary material associated with this article can be
found, in the online version, at doi:10.1016/j.combustflame.2022.
112411.
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