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Project #3

AE/ME 6766
Dr. Seitzman

A Study of Propane-Air C-J
detonations

3/9/2014
Marius Popescu





Table of Contents
I. Terms and Symbols.1
II. Introduction1
III. Methods..1
IV. Results.2
V. Discussion....9
VI. Conclusion.10

Marius Popescu Page 1 AE 6766 Spring 2014|Project #3
Terms and Symbols Used




Introduction
This report examines some of the properties of C-J detonations for propane air mixtures. First
using GasEqs C-J detonation calculation to determine product characteristics from the reactants at
various initial conditions concerning equivalence ratios, temperatures, and pressures. This is compared
to a simplified mathematical model for temperatures around 2700K. Finally, using the ZND model, the
auto-ignition delay is examined with Chemkin using conditions after the initial shock. This will provide
insight into what factors play a role in detonations, how accurate models are depending on these
conditions, and what affects the bounds of range that C-J detonations are possible.
Methods
Even though Chemkin and GasEq were used in previous projects, different functions were used for
this project. GasEq was used for its C-J detonation, which iteratively solves for the final conditions by
guessing final pressure and temperature, then solving for equilibrium species concentrations, then
getting the density, specific heat ratio, and specific gas constant of products. This information can then
be used to calculate D (without pressure) and a new pressure guess. Using the new pressure ratio we
get a new Temperature guess. This process is iterated until converged. GasEq is also used for shock
properties. This evaluates properties after a shock front, using conservation equations and constant
Marius Popescu Page 2 AE 6766 Spring 2014|Project #3
specific heats. This leads to minor errors after 2000K, but the author compares his results to NASAs for
higher temperatures and it does not change appreciably. In addition to using GasEq, the simplified
model for D is used, which assumes that the pressure term is neglected for stronger shocks, i.e. higher
temperatures; and it is compared to the full C-J iteration for accuracy. Lastly Chemkin is used to
determine auto-ignition delays following a shock analysis from GasEq in accordance to the ZND process.
Results
Section 1: Analysis of Various Initial Conditions for C-J Detonation
For the first part of this section pressure was held at 1atm and three different initial temperature cases
were ran in GasEq. Equivalence Ratios were varied from 0.0225 (2.2% fuel) and 0.10133 (9.2% fuel).

Figure 1. Results for shock speed. Solid lines are Mach number; dashed are in m/s.
0
1
2
3
4
5
6
1500
1550
1600
1650
1700
1750
1800
1850
1900
0.5 1 1.5 2 2.5
M
a
c
h

N
o
.

S
h
o
c
k

V
e
l
o
c
i
t
y

(
m
/
s
)

Equvalence Ratio ()
300
450
600
300
450
600
Initial
Temperature (K)
Marius Popescu Page 3 AE 6766 Spring 2014|Project #3

Figure 2. Results for Final Temperature

Figure 3. Results for final Pressure
1700
1900
2100
2300
2500
2700
2900
3100
0.5 1 1.5 2 2.5
T
e
m
p
e
r
a
t
u
r
e

(
K
)

Equvalence Ratio ()
300
450
600
Initial
Temperature (K)
6
8
10
12
14
16
18
20
0.5 1 1.5 2 2.5
P
r
e
s
s
u
r
e

(
a
t
m
)

Equvalence Ratio ()
300
450
600
Initial
Temperature (K)
Marius Popescu Page 4 AE 6766 Spring 2014|Project #3

Figure 4. Results for Final Specific Heat Ratio. Solid lines Reactant specific heat ratio, dashed product specific
heat ratio

Figure 5. Density Ratio due to changes in reactant temperature
For the second part of this section initial temperature was held at 300 Kelvin and three different initial
pressure cases were ran in GasEq. Equivalence Ratios were varied from 0.0225 (2.2% fuel) and 0.10133
(9.2% fuel).

1.24
1.26
1.28
1.3
1.32
1.34
1.36
1.38
1.4
0.5 1 1.5 2 2.5
s
p
e
c
i
f
i
c

r
a
t
i
o

Equvalence Ratio ()
300
450
600
300
450
600
Initial
Temperature (K)
1.66
1.68
1.7
1.72
1.74
1.76
0.5 1 1.5 2 2.5

2
/

1

Equvalence Ratio ()
300
450
600
Initial
Temperature (K)
Marius Popescu Page 5 AE 6766 Spring 2014|Project #3

Figure 6. Results for Shock Speed. Dashed lines are Mach Numbers; Solid lines are in m/s

Figure 7. Results for Final Temperature
0
1
2
3
4
5
6
1500
1550
1600
1650
1700
1750
1800
1850
1900
0.5 1 1.5 2 2.5
M
a
c
h

N
o
.

S
h
o
c
k

V
e
l
o
c
i
t
y

(
m
/
s
)

Equvalence Ratio ()
1
5
20
1
5
20
Initial Pressure
(atm)
1700
1900
2100
2300
2500
2700
2900
3100
0.5 1 1.5 2 2.5
T
e
m
p
e
r
a
t
u
r
e

(
K
)

Equvalence Ratio ()
1
5
20
Initial Pressure
(atm)
Marius Popescu Page 6 AE 6766 Spring 2014|Project #3

Figure 8. Results for final Pressure

Figure 9. Results for Final Specific Heat Ratio Solid lines Reactant specific heat ratio, dashed product specific heat
ratio

Figure 10. Density Ratio for various initial pressures
0
50
100
150
200
250
300
350
400
0.5 1 1.5 2 2.5
P
r
e
s
s
u
r
e

(
a
t
m
)

Equvalence Ratio ()
1
5
20
Initial Pressure
(atm)
1.22
1.24
1.26
1.28
1.3
1.32
1.34
1.36
1.38
1.4
0.5 1 1.5 2 2.5
s
p
e
c
i
f
i
c

r
a
t
i
o

Equvalence Ratio ()
1
5
20
1
5
20
Initial Pressure
(atm)
1.72
1.73
1.74
1.75
1.76
1.77
0.5 1 1.5 2 2.5

2
/

1

Equvalence Ratio ()
1
5
20
Initial Pressure
(atm)
Marius Popescu Page 7 AE 6766 Spring 2014|Project #3

Section 2: Comparison of GasEqs C-J Calculation to Simplified Model

Figure 11. % Error in Shock Velocity vs Initial Temperature for every Initial condition

Figure 12. Absolute Error in Shock Velocity vs. Difference in Temperature from 2700K less than 100K

-10
-8
-6
-4
-2
0
2
4
6
8
10
1500 2000 2500 3000
%

e
r
r
o
r


Temperature (K)
Pressure 1 Temp 300
Pressure 1 Temp 600
Pressure 20 Temp 300
Pressure 5 Temp 300
Pressure 1 Temp 450
-200
-150
-100
-50
0
50
100
150
-120 -100 -80 -60 -40 -20 0 20 40 60 80 100
A
b
s
o
l
u
t
e

E
r
r
o
r

(
m
/
s
)

Difference in Temperature to 2700 K
Marius Popescu Page 8 AE 6766 Spring 2014|Project #3
Section 3: Determination of Auto-Ignition

Figure 13. Plug Flow Reactor graph for temperature and H and OH mole fractions showing auto-ignition delays.
Initial Conditions: p = 1atm, T = 300K, = 0.536

Figure 14. Plug Flow Reactor graph for temperature and H and OH mole fractions showing auto-ignition delays.
Initial Conditions: p = 1atm, T = 300K, = 2.413
Table 1. Summary of Rich and Lean Ignition Delays
Rich Lean
Ignition Time (ms) 0.1 0.164
Temperature Chemkin (K) 2090 2276
Temperature GasEq (K) 1950.6 2131.7
Shock Velocity(m/s) 1673.36 1531.36
Gas Velocity post Shock(m/s) 1436.6 1256.44
0.00E+00
5.00E+02
1.00E+03
1.50E+03
2.00E+03
2.50E+03
0.00E+00
1.00E-03
2.00E-03
3.00E-03
4.00E-03
5.00E-03
6.00E-03
7.00E-03
8.00E-03
0.00E+00 1.00E-04 2.00E-04 3.00E-04 4.00E-04 5.00E-04 6.00E-04
T
e
m
p
e
r
a
t
u
r
e

(
K
)

M
o
l
a
r

F
r
a
c
t
i
o
n

Residence Time (s)
Auto-Ignition Lean
H
OH
T
0.00E+00
5.00E+02
1.00E+03
1.50E+03
2.00E+03
2.50E+03
0.00E+00
1.00E-04
2.00E-04
3.00E-04
4.00E-04
5.00E-04
6.00E-04
0.00E+00 1.00E-04 2.00E-04 3.00E-04 4.00E-04 5.00E-04 6.00E-04
T
e
m
p
e
r
a
t
u
r
e

(
K
)

M
o
l
a
r

F
r
a
c
t
i
o
n

Residence Time (s)
Auto-Ignition Rich
H
OH
T
Marius Popescu Page 9 AE 6766 Spring 2014|Project #3
Discussion
Section 1
Looking at Figure 1, temperatures effect on shock velocity is to increase it, but Mach number on the
other hand is reduced. This effect is due to the products having a higher speed of sound. Since speed of
sound is related to specific heat ratio, molecular weight and temperature, some information can be
gathered from Figure 2 and 4. Unsurprisingly a rise in reactant temperature results in a rise in product
temperature, also closer to = 1 raises temperature, although leaning more to the rich side and more
so with increasing reactant temperature (this can be explained by propane having a higher specific heat
capacity therefore contributing more heat from its initial sensible enthalpy to reactants if initial
temperature is higher. Whereas air has a far lower sensible enthalpy compared to products). The
specific heat ratio goes down at higher temperatures; however, for instance in the case of initial
pressure is 1atm and initial temperature is 300K temperature rises by 31.3% whereas specific heat ratio
declines by 3.2%. In addition to this, it is typical for the average molecular weight to decline especially
closer to stoichiometry and lean side, this effect is also very slightly increase with higher initial
temperatures because of the larger presence of radicals. Lower molecular weight also increases speed
of sound. The combined effect of these is that the speed of sound increases more quickly than the shock
velocity increases therefore resulting in lower Mach numbers post shock.
Also unsurprisingly, increasing reactant temperatures and pressures result in diminishing returns on
rise in product temperature as seen in Figure 2 and 6. Figure 3 shows perhaps a slightly confusing result
that higher reactant initial temperatures lower product pressures. One would imagine that higher
temperatures result in higher pressures, but because initial pressure was held at 1atm the initial density
had to decline with any raise in temperature, thus resulting in a lower final pressure. What is also
interesting is that the density ratio between initial and final temperature also declines with increases in
reactant temperature. This can be explained by the equation below:


There is almost no change in the final specific heat ratio as shown figure 4, but as shown before
final pressure decreases with increasing initial temperature therefore this term increase and reduces the
value of the ratio. The ratio increases closer to stoichiometry due to the effect that specific heat ratio
decreases. This ratio is a linear factor for shock speed.
Pressure affects shock velocity similarly like temperature but even more strongly, that is because
while changes in pressures only marginally affect the density ratio as shown in Figure 10, pressure was
determine in project 1 to be a significant determinant in final temperature of constant pressure flames;
also the term in the square root in the shock velocity can be related to final pressure by


And final pressure ratio is given by
Marius Popescu Page 10 AE 6766 Spring 2014|Project #3


Since the density ratio doesnt change much and only in an increasing fashion and final temperature
only increases with increasing initial pressure, initial pressure increases shock velocity. This effect also
explains the curves in figure 8. However, unlike with initial temperature Mach Numbers are not changed
much, since temperature only increases slightly with increasing pressure, the same goes for final specific
heat capacity. Also pressure very minutely increases the average molecular weight by decreasing the
amount of radicals.
Section 2
Looking at Figure 11 this shows the amount of error over the full range of temperatures, just
demonstrating that the relative error does not go much beyond 8%. Considering this is the range that C-
J detonations are stable this estimate is a good initial guess at. Both Figure 11 and Figure 12 show that
when temperatures are close to 2700 K errors are minimal (under 4%). Figure 11 does show an
interesting trend that lean mixtures have a more well behaved error across the board, this is perhaps
related to fewer variations in final specific heat ratio.
Section 3
Auto Ignition delays for these conditions were around .1 ms suggesting that ignition delays longer
than this results in a blowout, probably due to some initiating reaction not producing enough radicals.
This can be stated in a sense that the Damkhler number for the reaction rate to produce radicals over
the radical species diffusive rate needs to be a certain value to sustain a detonation. This diffusive rate is
probably a function of gas velocity and temperature. Since it is likely that temperature increases this
diffusion and gas velocity decreases it, looking at the lean vs rich cases, it makes sense that the lean case
ignition delay can be longer.
Also comparing the two temperatures shows that Chemkins temperature to be higher. Is possible
that that is because the reaction hasnt been allowed to come to equilibrium or that the ZND structure
has some errors and does not predict this correctly. In the latter case, ZND is best used for analysis of
rates and GasEq for actual final conditions.
Conclusion
Increasing pressure of the reactants is an effective way to increase detonation velocity. Slightly rich
mixtures tend to go faster. Anything that increases temperature increases speed as well, but decreases
mach number. Using the simplified shock velocity equation it is possible to get close to C-J detonation
calculation values and is a good first guess at C-J detonation velocities. Using the ZND model it can be
suggested that Damkhler numbers for certain reactions vs shock velocity and temperature can be a
way to estimate which C-J detonations are stable and which are not. The ZND model may not be
accurate to determine final conditions.
Marius Popescu Page 11 AE 6766 Spring 2014|Project #3
Sources
1. GasEqs Calculations Document