Sub Topic: Reaction Kinetics
9th U. S. National Combustion Meeting
Organized by the Central States Section of the Combustion Institute
May 17-20, 2015
Cincinnati, Ohio
Towards a comprehensive DME/propane blended combustion
kinetic model
Enoch E. Dames1, Bryan W. Weber2, Andrew Rosen1, Connie W. Gao1, Chih-Jen
Sung2, William H. Green1
1
2
Department of Chemical Engineering, MIT, Cambridge, MA 02142
Department of Mechanical Engineering, University of Connecticut, Storrs, CT 06269
Abstract: Tomorrow's transportation engines will utilize dual fuel concepts and operate at high pressures to achieve up
to 60% thermal efficiency, outperforming current diesel and gasoline engine efficiencies. One proposed fuel blend for
these advanced engines is dimethyl ether (DME) and propane. However, the cross-reactions of DME and propane
intermediates at higher pressures relevant to advanced engines have not yet been explored. Knowledge of this chemistry
is useful for determining fuel/air mixture fractions to ensure optimal engine performance, including heat release rates and
emissions outputs. In this work, the Reaction Mechanism Generator (RMG) is used for detailed kinetic model
development with focus on engine conditions (20 - 30 atm and 550 - 2000 K). The ignition-promoting effect of DME on
propane is discussed, and it is shown that even relatively small quantities (5% by mole) of DME can significantly
increase propane autoignition. In addition, new Rapid Compression Machine data at engine relevant pressure and
temperature conditions are obtained for the purpose of discovering where the coupling of DME and propane kinetics
considerably affects autoignition.
1.
Introduction
Dual fuel combustion embodies a conceptually novel approach to internal combustion (IC) engine
technology, relying on mixtures of high-octane fuels and high-cetane fuels, as well as their
synergistic combustion characteristics in order to achieve high thermal efficiencies. Commonly
referred to as Reactivity Controlled Compression Ignition (RCCI), these engines are typically made
from retrofitted diesel engines with modified intake manifolds to allow for high reactivity vapor fuel
mixing into the engine piston. For example, recent work [1] has identified a mixture of 20%
dimethyl ether (DME) with 30% propane in concert with diesel fuel combustion, resulting in over
50% brake thermal efficiency (BTE) in a modified rail diesel engine, compared to a baseline BTE of
37%. The authors found that propane substitution delayed DME’s early autoignition and shifted the
combustion process closer to top dead center (TDC) and that autoignition of the fumigated fuels led
to the diesel fuel igniting much earlier compared to the baseline diesel condition due to an increase
in the bulk cylinder temperature.
Within the United States, DME has received recent attention in part due to the current natural gas
boom. As a result, studies of DME combustion abound in the literature. Recent work includes that of
Li et al. [2], who have performed DME autoignition studies in a shock tube at 23 bar and various
fuel equivalence ratios, capturing the negative-temperature-coefficient region (NTC) of DME
combustion. The authors compared their data with predictions from a previous model [3], finding
excellent agreement. In addition, Liu et al. [2] investigated the effect of CO dilution on elevated-
pressure laminar burner stabilized premixed flames [4]; in comparing their experimental data with
previously published models, the authors found that no model was able to reliably predict the highpressure flame speeds. Regarding the remaining uncertainties in low temperature DME chemistry,
Tomlin et al. [5] have clearly illustrated the need for further work by showing that several literature
models [4,6,7] fail to accurately reproduce earlier Rapid Compression Machine (RCM) ignition
delay time measurements of DME [8]. In particular, Tomlin et al. [5] highlight the need for accurate
pressure dependent descriptions for DME relevant QOOH + O2 = OOQOOH and subsequent OH
forming pathways.
Fundamental combustion studies on DME/propane mixtures have also been recently performed,
albeit to a lesser extent than for each individual component. Hu et al. [9] have studied DME/propane
autoignition at engine-relevant conditions (20 bar) by measuring ignition delay times behind
reflected shock waves at high temperatures (1100-1500 K). In a related study, Burke et al. [10]
performed a combined experimental and modeling study of DME/methane mixtures between 6001600 K and 7-41 atm for varying fuel equivalence ratios. The authors performed rate theory
calculations to elucidate the pressure dependent nature of CH3OCH2 unimolecular decomposition,
finding that this chemistry, in addition to pressure dependent low temperature DME chemistry
adopted from Yamada et al. [11] resulted in improvements in model agreement with various
experimental data compared to a modeling using only pressure independent expressions. The authors
also point out the strong promoting effect small amounts of DME can have on overall ignition delays
of 20:80 blends of DME:CH4 [11]. This promoting effect is attributed to the overall weaker C-H
bonds of DME compared to that of methane.
Although reactions between dual fuel derivatives/intermediates are expected under engine
conditions, no current model incorporating both DME and propane reaction kinetics includes these
fuel intermediate cross reactions. The purpose of this preliminary work is to investigate the
capability of the Reaction Mechanism Generator (RMG)[12] to identify - if any - reactions important
to blended fuel combustion chemistry that do not exist in a pre-constructed based model which is a
concatenation of DME and propane mechanisms. This capability can be especially valuable in the
context of dual- or multi-component fuel mixtures given that many potentially important crossreactions between fuel components may be readily missed or over-looked during manual (i.e.,
human) mechanism construction.
2. Computational and Experimental Methodologies
2.1 Computational Methodology
A base model (hereafter described as Model I) of 136 species and 748 reactions was assembled from
a variety of sources. The low temperature chemistry of DME was adopted from recent work by
Eskola et al. [13]. The corresponding low temperature chemistry of propane was adopted from
Goldsmith et al. [14]. Last, a base mechanism for H2/CO/C1-C4 fuels was adopted from Dames at al.
[15]. The remaining DME chemistry was adopted from Burke et al. [10].
The development Python version 3.0 (see http://greengroup.github.io/RMG-Py/) of the MIT
Reaction Mechanism Generator [12] was used for automated kinetic model construction. Details of
RMG’s algorithm and methods can be found elsewhere [16] and are described briefly here. The
2
model is grown using the rate-based algorithm developed by Susnow et al. [17] rate-based algorithm,
where RMG simulates isothermal, isobaric reactor conditions with a user-given set of initial “core”
species, finding all possible reactions between them using a set of known reaction family templates.
At each integration step, RMG evaluates whether a new “edge” species should be added to the
model based on its flux and the user-specified flux tolerance. If the species is added to the model, it
is reacted with all the existing species in the model to generate a new set of “edge” species and
reactions, and the process is repeated until the model satisfies the user-given end conditions.
Two approaches were considered. In one approach, Model I was designated as “reaction library”, or
kinetics depository for RMG, overriding RMG’s native kinetic estimation scheme. If the RMG
model growth algorithm detects species and reactions satisfying the user-defined flux tolerance from
the DME reaction library, those reactions will be included in the final mechanism. Thus, not all
reactions in Model I enter into the final RMG model, which contains 83 species and 1289 reactions,
and is hereafter referred to as Model II. In a second approach, all of the reactions in Model I were
instead forced to be in the final RMG model, referred to hereafter as Model III. This model is
substantially larger in size, with 220 species and 5115 reactions. Aspects of the three models used
throughout this work are summarized in Table 1. Reactor conditions similar to those in Table 2 - but
also extended in temperature down to 550 K and up to 850 K - were used as RMG input reactor
parameters to generate Models II and III. In addition, pressure-dependence in RMG model
generation was not turned on. The Python 2.7 interface of Cantera [18] version 2.1.2 was used for all
[isochoric adiabatic batch reactor] simulations in this work.
2.2 Experimental Methodology
The present experiments are conducted in a heated RCM at the University of Connecticut [19]. The
RCM is a single-piston, pneumatically-driven, hydraulically-stopped arrangement with compression
times near 30 ms. The end of compression (EOC) temperature and pressure conditions,
and
respectively, are independently variable by varying the compression ratio, initial pressure, and initial
temperature of the experiments.
The primary diagnostic on the RCM is the in-cylinder pressure measured during and after
compression. The compression stroke of the RCM brings the homogenous fuel/oxidizer mixture to
the EOC conditions, and for suitable values of
and , the mixture will ignite after some delay.
This time period, called the ignition delay, is measured as the time difference between the EOC
(
) and the maximum of the time derivative of the pressure trace, as shown in Figure 1.
3
Figure 1. Definition of ignition delay in the RCM experiments. The experiment shown is for a 50:50
(by mole) mixture of DME/propane in stoichiometric O2/N2 air.
In addition to the reactive experiments, non-reactive experiments are carried out to determine the
influence of the machine-specific operating parameters on the experimental conditions. In these nonreactive experiments, O2 in the oxidizer is replaced with N2 to maintain a similar specific heat ratio
but suppress oxidation reactions that lead to thermal runaway. If the pressure at the EOC of the nonreactive experiments matches that at the EOC of the reactive experiments, it is assumed that no
substantial heat release has occurred during the compression stroke, and the temperature at the EOC
can be estimated by applying the adiabatic core hypothesis and the isentropic relations between
pressure and temperature during the compression stroke.
The experiments in this work are carried out for an equivalence ratio of
of a 50:50 mixture
(by mole) of DME/propane in O2/N2 air, at EOC pressure of
bar, for EOC temperatures in
the range of 660K to 720K. Further experiments are planned at other equivalence ratios and
DME/propane ratios.
3. Results and Discussion
Although most of focus of this work lies in the lower temperature (T < 1000 K) regime, selected
shock tube simulations were conducted at high temperatures for DME, propane, and their mixtures
to verify that the base Model I performs well under such conditions. Figure 2 illustrates comparisons
of Model 1 with the recent work of Hu et al. [9].
Table 2 shows the ignition delays measured in this study in the RCM. It can be seen that the ignition
delays increase monotonically with decreasing temperature, indicating that the NTC behavior of the
ignition delay was not found for any conditions considered in these experiments. This is in contrast
to the work of Mittal et al. [8], who found strong NTC behavior for pure DME ignition delays under
slightly lower EOC pressure conditions. In addition, no instances of two-stage ignition were found in
the present experiments for the stoichiometric 50:50 fuel blend.
Table 1. Summary of kinetic models used in
this work. Nreactions,RMG refers to reactions
4
discovered by RMG and included in the final
model that were not in the base model.
Model
Nspecies Nreactions
Model I
136
748
Model II
83
1289
Model III 220
5115
Nreactions,RMG
n/a
1092
3826
Table 2: Experimental conditions measured in this study. The fuel considered was a 50:50 mixture
of DME/propane in the stoichiometric ratio with O2/N2 air.
Initial
Temperature
(K)
Initial
Pressure
(bar)
Compression
Time (ms)
Compressed
Pressure
(bar)
Compressed
Temperature
(K)
1000/Tc
(1/K)
Ignition
Delay
(ms)
Ignition
Delay
Error
(ms)
323
1.925
32
30.0485
643.6553
1.553627
200.47
1.170009
323
1.7528
32
29.9968
657.5564
1.520782
90.6
3.546226
323
1.5864
32
29.9289
672.648
1.486662
42.95
0.470872
323
1.4316
32
30.0344
689.3568
1.450628
20.6
0.308415
323
1.3029
32
30.0213
704.6465
1.419151
12.04
0.196163
323
1.212
33
29.9532
715.8493
1.396942
7.47
0.224054
The total number of species and reactions for each model are shown in Table 2. As mentioned
above, Model II utilized the base model (Model I) as a reaction library. As a result, only 197
reactions of Model I were adopted into Model II. Many of the reactions that were not adopted by
RMG in Model II are those in the C1-C4 section of Model I. The majority of the reaction added into
Model II by RMG are H-abstraction reactions (~400), disproportionation reactions (~300) and Osubstitution reactions (~230).
5
Ignition Delay (s)
C3H8, P5 = 20 bar
103



102
0.65
0.70
0.75
0.80
0.85
0.90
0.95
0.85
0.90
0.95
0.90
0.95
Ignition Delay (s)
1000 K / T
DME, P5 = 20 bar
103
102
0.65
0.70
0.75
0.80
1000 K / T
Ignition Delay (s)
50:50 DME:C 3H8, P5 = 20 bar
103
102
0.65
0.70
0.75
0.80
0.85
1000 K / T
Figure 2. Comparison of engine-relevant experimental [9] DME/propane/oxygen/argon autoignition delay
times with Model I for varying mixture fractions and equivalence ratios. Lines: Model I predictions; symbols:
experimental data, defined in top panel. Ignition delay defined as maximum [OH] gradient.
Figure 3 below illustrates relative differences in the three models used in this work by plotting select
species profiles for DME/air mixtures under pressure and temperature conditions similar to the RCM
experiments conducted here. Qualitatively, all three models predict similar first and second stage
ignition, indicated by the OH traces. However, the first [OH] peak of Model I is an order of
magnitude lower than that of Models II and III, indicating that RMG has introduced more OHgenerating reactions. The OH plateaus of Models II and III are lower however.
6
mole fraction
10-2
10-4
DME
OH
HO2
10-6
Model I
Model II
Model III
10-8
10-10
0
0.01
0.02
0.03
0.04
0.05
0.06
0.07
0.08
time, seconds
Figure 3. Comparison of simulated OH and HO2 species profiles using Models I, II, and III for an isochoric
adiabatic reactor at 650 K and 30 atm, 50:50 DME:propane stoichiometric fuel/air blend. See Table 2 for
model definitions. Solid lines: DME; dashed lines: OH; short-dashed lines: HO2 (propane not shown).
OH, HO2, propane, and DME mole fractions are plotted as a function of simulation time and varying
fuel blend ratios in Figure 4. Under the conditions simulated, propane alone is predicted to be
unreactive. However, with addition of 25% DME, the mixture has similar behavior as the 100%
DME mixture. With a DME:propane blending ratio of 25:75, the time of maximum [OH] gradient is
nearly equal to that of the 100% DME mixture. However, the relative OH and HO2 mole fraction
peaks mimic the relative molar concentration of DME in the blend. OH profiles for fuel blended
cases suggest subtle multi-stage ignition events are taking place: a first stage due to DME, a second
stage again due to DME and a 3rd stage event due to propane's second stage ignition. In contrast, the
100% DME OH profile only exhibits the expected two stages of rapid OH rise.
Also shown in Figure 4 are species mole fractions for a 05:95 DME:propane blend, where maximum
OH and HO2 mole fraction are orders of magnitude lower than other cases illustrated. Nonetheless,
90% of the propane is consumed after 0.1 seconds, compared to effectively none in the 100%
propane simulation. The overall ignition delay time of the 05:95 DME:propane blend mixture is 0.1
s, much faster than the ignition delay time of the full propane mixture which is predicted to be on the
order of seconds for these conditions.
10-2
10-3
T = 650 K, P = 30 atm
(b)
10-4
10-4
OH mole fraction
HO2 mole fraction
(a)
10-3
DME:Propane
0:100
25:75
50:50
75:25
100:0
05:95
10-5
10-6
10-5
10-6
10-7
10-8
10-9
10-7
10-10
0
0.02
0.04
0.06
0.08
0.1
time, seconds
0
0.02
0.04
0.06
time, seconds
7
0.08
0.1
10-1
DME mole fraction
Propane mole fraction
10-1
10-2
10-3
10-4
(c)
10-5
0
10-2
10-3
10-4
(d)
10-5
0.02
0.04
0.06
0.08
0.1
0
0.02
time, seconds
0.04
0.06
0.08
0.1
time, seconds
Figure 4. Select species profiles plotted on a semi-log scale for varying DME/propane blending ratios
(stoichiometric mixtures in air) at 650 K and 30 atm, simulated using Model II. Blend ratios are indicated in
(a). HO2 and OH mole fractions for 100% propane mixtures are too low to be seen in panels a and b.
The promoting effect of DME on propane combustion is perhaps more apparent in Figure 5, which
compares species mole fractions for a stoichiometric 05:95 DME:propane blend with a
corresponding stoichiometric 100% propane/air mixture. Respective OH and HO2 profiles differ by
several or more orders of magnitude at later times, and multistage ignition events are evident in the
05:95 DME:propane blend.
10-2
propane
DME
10-4
HO2
mole fraction
10-6
OH
10-8
HO2
10-10
10-12
10-14
OH
10-16
Black: 5% DME, 95% Propane
Red: 100% Propane
T0 = 650 K, P0 = 30 atm
10-18
10-20
0
0.05
0.1
0.15
0.2
time, seconds
Figure 5. Select species profiles plotted on a semi-log scale for a stoichiometric 100% propane/air mixture
(red lines) and a 5:95 DME:propane blend in air (black lines) at 650 K and 30 atm, simulated using Model II.
8
As mentioned above, DME is used as a diesel surrogate, while propane can be used as a gasoline
surrogate. Thus, DME auto ignites faster compared to propane for the same temperature and
pressure. As a result, radical intermediates of DME can be expected to consume propane when the
two fuels are mixed together. Although not considered here, a unique labeling of atoms in each fuel
compound would allow for tracking the relative contribution of DME radical intermediates on
propane consumption, something to be considered in future work.
OH Sensitivity Spectrum
25:75 DME:propane in air
 = 1.0, T0 = 650 K, P0 = 30 atm
DME+O2=CH3OCH2+HO2
OH+CO=H+CO2
iC3H7+HO2=CH3CHO+OH+CH3
HO2CH2OCH2=CH3OCH2OO
CH3OCH2OO=HO2CH2OCH2
O2+HO2CH2OCH2=OOCH2OCH2OOH
C3H8+OH=iC3H7+H2O
nC3H7+HO2=C2H5+OH+CH2O
DME+OH=C2H5O+H2O
OOCH2OCH2OOH=HO2CH2OCHO+OH
OCH2OCHO+OH=HO2CH2OCHO
-50
-40
-30
-20
-10
0
10
20
Sensitivity Coefficient
Figure 6. Sensitivity of OH mole fraction to reactions in Model II for a stoichiometric 25:75 DME:propane
blend at 650 K and 30 atm.
In looking at the sensitivity of OH mole fraction to the reactions in Model II for a stoichiometric
25:75 DME:propane blend initially at 650 K and 30 atm and at the ignition delay time (Figure 6), it
is clear that the low temperature chemistry of DME is primarily responsible for OH generation. It
can further be inferred that under the fuel blend conditions studied here, propane combustion is
promoted as a result of low temperature DME chemistry through the following reactions:
DME + O2 = CH3OCH2 + HO2
CH3OCH2 + O2 = CH3OCH2OO (RO2)
CH3OCH2OO (RO2) = HOOCH2OCH2 (QOOH)
O2 + HOOCH2OCH2 (QOOH) = OOCH2OCH2OOH (OOQOOH)
OOCH2OCH2OOH = HOOCH2OCHO + OH
HOOCH2OCHO = OCH2OCHO + OH
C3H8+ OH = (iC3H7, nC3H7) + H2O
DME + OH = CH3OCH2 + H2O
9
In the above sequence of reactions, DME reacts with molecular oxygen to produce the CH3OCH2
radical, which then engages the low temperature autoignition sequence of DME. Unsurprisingly, a
net gain of OH radicals results in H-abstraction from propane, generating iso-propyl and n-propyl
radicals, and therefore engaging the low temperature autoignition chemistry of propane. As shown in
Figure 5, even a 5:95 DME:propane blend ratio contains enough DME promote comparatively early
propane autoignition. The strong promoting effect of DME on overall autoignition even in low
quantities illustrates why this compound has been proposed as a fuel additive in automotive engines,
in contrast to a designing new dual-fuel tank systems with high techno-economic barriers.
Propane Sensitivity Spectrum
25:75 DME:propane in air
 = 1.0, T0 = 650 K, P0 = 30 atm
OH+H2=H+H2O
OH+HO2=O2+H2O
HO2+HO2=O2+H2O2
OH+CO=H+CO2
O2+nC3H7=C3H6+HO2
O2+H(+M)=HO2(+M)
O2+iC3H7=C3H6+HO2
iC3H7+HO2=C3H6+H2O2
HO2+HO2=O2+H2O2
nC3H7+HO2=C3H6+H2O2
C3H8+OH=nC3H7+H2O
C3H8+OH=iC3H7+H2O
iC3H7+HO2=CH3CHO+OH+CH3
C2H5+CH3(+M)=C3H8(+M)
nC3H7+HO2=C2H5+OH+CH2O
-2.4
-2
-1.6
-1.2
-0.8
-0.4
0
0.4
0.8
Sensitivity Coefficient
Figure 7. Sensitivity of propane mole fraction to reactions in Model II for a stoichiometric 25:75
DME:propane blend initially at 650 K and 30 atm and 50% propane consumption.
On the other hand, the sensitivity spectra shown in Figure 7 illustrates the reactions important to
propane consumption for a stoichiometric 25:75 DME:propane blend initially at 650 K and 30 atm at this point in the reactor (50% propane consumption) where the temperature exceeds 1400 K. All
of the DME has been consumed, and therefore no low temperature DME relevant species show up in
the list; here, propane consumption is predicted to be solely dictated by high temperature chemistry.
4. Conclusions
RMG was used in two different approaches to generate a model from a base model for the
combustion of DME/propane blends. A combination of simulations and sensitivity analyses
illustrated the promoting effect of DME kinetics on propane ignition, even from small relative molar
quantities of DME. In addition, new data for the autoignition delays of 50:50 mixtures of
10
DME/propane by mole were collected in a heated RCM. For EOC conditions near Pc = 30 bar and
Tc in the range of 650K to 720 K, and for the stoichiometric equivalence ratio in O2/N2 air, no
evidence of NTC behavior of the ignition delay and two-stage ignition behavior was found. Further
experiments are required at other equivalence ratios and DME/propane mixing ratios to determine
the cause of this result. Finally, cross reactions between low temperature intermediates of DME and
propane were not found in any of the sensitivity analyses conducted in this work, suggesting models
for low- and high- reactivity fuels may be constructed from decoupled models of their pure
components and still accurately describe fuel-blended combustion characteristics under real engine
conditions.
5.
Acknowledgements
The work at UConn was supported by the National Science Foundation under Grant No. CBET1402231 and as part of the Combustion Energy Frontier Research Center, an Energy Frontier
Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic
Energy Sciences, under Award Number DE-SC0001198.
11
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