Combustion Lessons - Ch5 (Ed6)

Chapter 5
 Homogeneous 0-D Reactor Models

 Partially Stirred Reactor (PaSR) Model
 Plug-flow Assumptions and Equations
 Simplified Conservation a Equations for Reacting
Flows
 General One-Dimensional Form
 The Concept of a Conserved Scalar
A. Mardani, Combustion (Ch5), 2020, Sharif U.

1 T.
2 T.
Motivation
 Calculation of flame temperature given only initial and final states as
determined by equilibrium, but no requirements on chemical rates
 Development of chemical rate equations and chemical time scales
 Couple chemical kinetics with fundamental conservation principles
(mass and momentum) for 4 archetypal thermodynamic systems
1. Constant-pressure, fixed mass reactor
2. Constant-volume, fixed-reactor
3. Well-Stirred reactor
4. Plug-flow reactor
 Coupling allows description of detailed evolution of a reacting system

from its initial reactant state to final product state
 System may or may not be in chemical equilibrium
 Goal: Calculate the system temperature and various species

concentrations as functions of time as system proceeds from
reactants to products

3 T.
Simplified reactors

4 T.
Batch Reactors Properties
 Reactants are placed in the reactor,
and the reaction is allowed to
proceed for some amount of time
 Closed system- no addition of
reactants or removal of products
during the reaction
 Unsteady-state conditions- the
composition changes with time
 Ideal batch reactor- vessel is perfectly
mixed
 Concentration and temperature are
spatially constant, but NOT constant
in TIME
5 T.
Examples of Batch Reactor
Lab-Scale
Typical Commercial Batch
Batch Reactor
Reactor
Motor for agitation
6 A. Mardani, Combustion (Ch5), 2020, Sharif U.

T.
Constant-Pressure, Fixed-Mass
Reactor

7 T.
Reactor
Assuming ideal-
gas behavior,
i.e., hi =
hi(T only),

8 T.
Reactor

9 T.
Reactor

10 T.
Reactor
Most of the time there is no analytical solution. Numerical integration can

be done using an integration routine capable of handling stiff equations.

11 T.
Example:
𝑀 + 1 coupled System of 1st order differential equations
 Initial Conditions, at t = 0
 𝑋𝑖 = 𝑋𝑖 0 , 𝑖 = 1, 2, … 𝑀, and
 𝑇 = 𝑇0
𝐸𝐴,𝑖
 Assume we also know 𝜔ሶ 𝑖 = 𝐴𝑒𝑥𝑝 − ς𝑀
𝑗=1 𝑋𝑖
𝑛𝑗
𝑅𝑢 𝑇
 Use the first order differentials to find 𝑋𝑖 and 𝑇 at time t + Δ𝑡

𝑑 𝑋𝑖 σ 𝜔ሶ 𝑖 1 𝑑𝑇 Δ 𝑋𝑖 𝑑 𝑋𝑖

𝑑𝑡
= 𝜔ሶ 𝑖 − 𝑋𝑖 σ 𝑋𝑗
+ 𝑇 𝑑𝑡 ≈ Δ𝑡
; 𝑋𝑖 𝑡+Δ𝑡 = 𝑋𝑖 𝑡 + 𝑑𝑡
Δ𝑡
𝑄ሶ ഥ𝑗
𝑑𝑇 −σ 𝜔ሶ 𝑗 ℎ 𝑇 Δ𝑇 𝑑𝑇
𝑉
 = σ 𝑋𝑗 𝑐𝑝,𝑗
ҧ
≈ ; 𝑇𝑡+Δ𝑡 = 𝑇𝑡 + Δ𝑡
𝑑𝑡 𝑇 Δ𝑡 𝑑𝑡
 System Volume
𝑚 𝑚 𝑚 σ 𝑚𝑗 σ 𝑁𝑗 𝑀𝑊𝑗
𝑉 𝑡 =
𝜌 𝑇
= σ 𝑋𝑗 𝑀𝑊 ; 𝜌 = 𝑉
= 𝑉
= 𝑉
= σ 𝑋𝑗 𝑀𝑊𝑗
𝑗
(algebraic not differential eqn.)

12 T.
Example:
t T [1] [2] … [M] w1 w2 … wM V Q d[1]/dt d[2]/dt … d[M]/dt dT/dt

0 T0 [1]0 [2]0 … [M]0
Dt
2Dt

13 T.
Constant-Volume, Fixed-Mass
Reactor

14 T.
Reactor

15 T.
Reactor
Again, a stiff equation solver should be used to carry out the

integration.
16 T.
Summary of fixed mass reactors

17 T.
Summary of fixed mass reactors
These reactor models are commonly used to study

ignition behavior and develop/validate chemical
kinetic models
18 T.
Example:
Ignition of Hydrogen-Air Mixture

19 T.
Ignition Simulations

20 T.
Ignition of Hydrogen-Air Mixture

21 T.
Example: Engine Knock
 In internal combustion engines, compressed
gasoline-air mixtures have a tendency to ignite
Flame Mode
prematurely rather than burning smoothly
 This creates engine knock, a characteristic rattling

or pinging sound in one or more cylinders
 Octane number of gasoline is a measure of its

resistance to knock (or its ability to wait for a spark
to initiate a flame).
 Octane number is determined by comparing the

Non-Flame Mode
characteristics of a gasoline to isooctane (2,2,4-

trimethylpentane) and heptane.
 Isooctane is assigned an octane number of
100. It is a highly branched compound that
burns smoothly, with little knock.
 Heptane is given an octane rating of zero. It is
an unbranched compound and knocks badly.

22 T.
 In spark ignition engines, knock occurs when unburned fuel-air mixture ahead of flame reacts
homogeneously, i.e., it autoignites
 Rate of pressure rise is a key parameter in determining knock intensity and propensity for
mechanical damage to piston-crank engine assembly
 Pressure vs. time traces for normal and knocking combustion in a spark-ignition engine shown
below
 Note very rapid pressure rise in case of heavy knock.
Piston exposed to long

A. Mardani, Combustion (Ch5), 2020, Sharif U. terms effects of knock
23 T. http://www-cms.llnl.gov/s-t/int_combustion_eng.html
24 T.
 Create a simple constant volume model of autoignition process and determine temperature,
pressure and fuel and product concentrations as a function of time
 Assume that initial conditions corresponding to compression of a fuel-air mixture from 300 K and
1 atm to TDC for a compression ratio of 10:1. Initial volume before compression is 3.68x10-4 m3
which corresponds to an engine with both bore and a stroke of 75 mm. Use ethane, C 2H6, as fuel.
 Other assumptions:
1. One-step global kinetics using rate parameters for ethane
2. Fuel, air and products all have equal molecular weights, MW=29
3. Specific heats for the fuel, air, and products are constant and equal, cp=1,200 J/kg K
4. Enthalpy of formation of air and products is zero and enthalpy of formation of fuel is 4x107
J/kg
5. Stoichiometric air-fuel ratio is 16, and combustion is restricted to stoichiometric or lean
cases
 y  k global y
C x H y   x  O2  xCO2  H 2O
 4 2

d Cx H y E
  A exp a  
 C H m O n
dt  RT  x y 2

25 T.
Solution from book entitled : An Introduction To combustion , S.Turn
 Empirical
𝑦 𝑘𝐺 𝑦
 𝐶𝑥 𝐻𝑦 + 𝑥 + 𝑂2 𝑥𝐶𝑂2 + 𝐻2 𝑂
4 2
o stoichiometric mixture with 𝑂2 , not air
𝑑 𝐶𝑥 𝐻𝑦 𝐸𝑎 Τ𝑅𝑢 𝑚 𝑛 𝑔𝑚𝑜𝑙𝑒

𝑑𝑡
= −𝐴𝑒𝑥𝑝 𝑇
𝐶𝑥 𝐻𝑦 𝑂2 = 𝑐𝑚3 𝑠
o Page 157, Table 5.1: 𝐴, 𝐸𝑎 Τ𝑅𝑢 , 𝑚 𝑎𝑛𝑑 𝑛 for different fuels
 These values are based on flame speed data fit (Ch 8)
𝑔𝑚𝑜𝑙𝑒 1−𝑚−𝑛
𝑔𝑚𝑜𝑙𝑒 𝑔𝑚𝑜𝑙𝑒 − 𝑚+𝑛 𝑐𝑚3
o In Table 5.1 units for 𝐴 = =
𝑐𝑚3 𝑠 𝑐𝑚3 𝑠
1 𝑘𝑚𝑜𝑙𝑒 1−𝑚−𝑛
o However, we often want 𝐴 in units of
𝑠 𝑚3
1−𝑚−𝑛
1 𝑔𝑚𝑜𝑙𝑒 1−𝑚−𝑛 𝑘𝑚𝑜𝑙𝑒 100 𝑐𝑚 3 1 𝑔𝑚𝑜𝑙𝑒 1−𝑚−𝑛 1−𝑚−𝑛
 3 = 1000
𝑠 𝑐𝑚 1000 𝑔𝑚𝑜𝑙𝑒 𝑚 𝑠 𝑐𝑚3
1 𝑘𝑚𝑜𝑙𝑒 1−𝑚−𝑛
= 𝑠 𝑚3
1 𝑘𝑚𝑜𝑙𝑒 1−𝑚−𝑛 1 𝑔𝑚𝑜𝑙𝑒 1−𝑚−𝑛

 𝐴 𝑠 𝑚3
=𝐴 𝑠 𝑐𝑚3
10001−𝑚−𝑛 = 𝐴 𝑇𝑒𝑥𝑡𝑏𝑜𝑜𝑘 10001−𝑚−𝑛
Given in Table 5.1, p. 157

26 T.
 Initial Conditions at t = 0 • 𝑃𝑟 0 =0
𝑉𝐵𝐷𝐶 𝛾−1 • 𝑂𝑥 =
1 𝑃
o 𝑇0 = 𝑇𝐵𝐷𝐶 𝑉 = 300𝐾 10 0.4 = 754 𝐾 0 𝜙
𝐴Τ𝐹 𝑠𝑡
+1 𝑅𝑢 𝑇
𝑇𝐷𝐶
𝑉𝐵𝐷𝐶 𝛾 • 𝐹𝑢 =
1 𝑃
o 𝑃0 = 𝑃𝐵𝐷𝐶 𝑉 = 101.3𝑘𝑃 10 1.4 = 2545 𝑘𝑃 0
1+
𝐴Τ𝐹 𝑠𝑡
𝜙
𝑅𝑢 𝑇
𝑇𝐷𝐶
 Species Production
o Assuming 𝑂2 = 0.21 𝐴𝑖𝑟 = 0.21 𝑂𝑥 (only true initially since 𝑁2 is not
consumed)
𝑑 𝐹𝑢 9 𝑒𝑥𝑝 −15098𝐾 0.1 1.65
o
𝑑𝑡
= 𝜔ሶ 𝐹𝑢𝑒𝑙 = −6.186 ∗ 10 𝑇
𝐹 0.21 𝑂𝑥
𝑑 𝑂𝑥
o = 𝜔ሶ 𝑂𝑥 = 𝐴Τ𝐹 𝑠𝑡 𝜔ሶ 𝐹𝑢𝑒𝑙 = 16𝜔ሶ 𝐹𝑢𝑒𝑙
𝑑𝑡
𝑑 𝑃𝑟
o = 𝜔ሶ 𝑃𝑟𝑜𝑑 = − 𝐴Τ𝐹 𝑠𝑡 + 1 𝜔ሶ 𝐹𝑢𝑒𝑙 = −17𝜔ሶ 𝐹𝑢𝑒𝑙
𝑑𝑡
 1st Law
𝑄ሶ ഥ𝑗 𝜔ሶ 𝑗 +𝑅𝑢 𝑇
𝑑𝑇 −σ ℎ σ 𝜔ሶ 𝑗 ഥ𝐹𝑢𝑒𝑙 𝜔ሶ 𝐹𝑢𝑒𝑙
−ℎ 𝑘𝑃𝑚3 𝜔ሶ 𝐹𝑢𝑒𝑙 𝑇
𝑉
o = σ 𝑗 𝑐𝑝,𝑗
ҧ −𝑅𝑢
= 𝑃 = −364,184
𝑑𝑡 ҧ −𝑅𝑢
𝑐𝑝 𝑘𝑚𝑜𝑙 𝑃
𝑅𝑢 𝑇
 Pressure Rate of change (affects detonation)
𝑃 𝑁𝑅𝑢 𝑃0 𝑑𝑃 𝑃0 𝑑𝑇
o
𝑇
= 𝑉
= 𝑇0
; 𝑑𝑡
= 𝑇0 𝑑𝑡

27 T.
Numerical Solution (Excel)[?]
dt [sec] phi t [sec] [Fuel] [Oxidizer] [Products] T P [kPa] d[F]/dt d[Ox]/dt d[Pr]/dt dT/dt [K/s] dP/dT
1.00E-07 1 0 0.023888 0.382206 0 753.5659 2544.541 -0.13195 -2.11122 2.243168 14231.31 48054.4
1.00E-07 2.39E-02 3.82E-01 2.24E-07 7.54E+02 2.54E+03 -0.13196 -2.11129 2.243251 14231.84 48056.17
2.00E-07 2.39E-02 3.82E-01 4.49E-07 7.54E+02 2.54E+03 -0.13196 -2.11137 2.243333 14232.36 48057.94
 Starting point
 Make sure [Fu] and [Ox] are ≥ 0 (use MAX(0,value) function in Excel)
 Make your Excel;
 Results, Φ = 1, Δ𝑡 = 10−7 𝑠𝑒𝑐,

 Low temperature, slow start
 Temperature and pressure spike and rapid reaction at t = 0.00307 sec = 3.07 ms
 Extinction when both fuel and oxidizer are consumed
 Realistic results, but not realistic reaction model, which should be multi-stepped
28 T.
Φ = 0.5
Φ = 0.1
 As before the reaction is “delayed”

 Initial [Fuel] is decreases
 Due to excess air, the mixture takes longer to heat up, and reaches lower temperatures and
pressures
 Lower temperatures delay reaction to 3.12 and 3.53 ms (3.07 ms for Φ = 1)
29 A. Mardani, Combustion (Ch5), 2020, Sharif U. T.
Solution: Expanded Scale On Top Plot [D. R. Kirk, Florida Institute Of Technology]
Products
Oxidizer
Fuel
30
A. Mardani, Combustion (Ch5), 2020, Sharif U. T.
Oxidizer
Products
Fuel
Large temperature increase in ~ 0.1 ms
31
A. Mardani, Combustion (Ch5), 2020, Sharif U. T.
Example Results And Comments
 Equations are integrated numerically using MATLAB

 Coupled ODE’s are stiff
 Temperature increases only about 200 K in first 3 ms, then T rises extremely rapidly to
adiabatic flame temperature, Tad ~ 3300 K, in less than 0.1 ms
 This rapid temperature rise and rapid consumption of fuel is characteristic of a thermal
explosion, where the energy released and temperature rise from reaction feeds back to
produce ever-increasing reaction rates because of the (-Ea/RT) temperature dependence of
the reaction rate.
 It can also be shown that huge pressure derivatives are associated with exploding stage of
reaction, with peak values of dP/dt ~ 1.9x1013 Pa/s !!!
 Although this model predicted explosive combustion of mixture after an initial period of slow
combustion, as is observed in real knocking combustion, single-step kinetics mechanism
does not model true behavior of autoigniting mixtures
 In reality, induction period, or ignition delay, is controlled by formation of intermediate species
(radicals)
 To accurately model knock, a more detailed mechanism would be required

32 T.
• One-step reaction
mechanism does not
model the true behavior of
autoignition mixtures.
• Induction period (delay) is

controlled by the formation
of intermediate species.

33 T.
Continuous Stirred Tank Reactor (CSTR)
Properties (WSR)(PSR)
• Continuously add reactants and
remove products (open system)
• Inlet stream instantaneously mixes
with bulk of reactor volume
• Ideal batch reactor- assume perfect
mixing occurs in vessel
• Temperature and concentration
are uniform throughout space
• Composition of the exit stream is
the same as that inside reactor
(CA,outlet = CA, tank)
• Steady-state conditions- the reaction
rate is the same at every point and
does not change with time
34 T.
Examples of CSTRs
Laboratory-Scale Bioreactor
Pfaudler Inc.
35 T.
Well-stirred Reactor Theory Overview
 Well-Stirred Reactor (WSR) or Perfectly-Stirred Reactor (PSR) is an ideal

reactor in which perfect mixing is achieved inside the control volume
 Extremely useful construct to study flame stabilization, NOx formation, etc.

36 T.
Application Of Conservation Laws
Rate at which mass of i accumulates
within control volume
Mass flow of i into
control volume
dmi ,cv
 Vmi mi ,in  mi ,out
dt
Mass flow of i out
Rate at which mass of i is of control volume
generated within control volume
mi wi MWi Relationship between mass generation rate of a

species related to the net production rate
mi  mYi
wi MWV
i  m Yi ,in  Yi ,out   0 for i  1, 2,..., N Species

37 T.
Application Of Conservation Laws
wi  f  X i cv , T   f  X i out , T  Outlet mass fraction, Yi,out is equal

to the mass fraction within the reactor
Yi 
 X i  MWi
N Conversion of molar concentration into mass fraction
  X
j 1
j
 MW j
Q  m  hout  hin  So far, N equations with N+1 unknowns, need to close set
Application of steady-flow energy equation
 N N

Q  m   Yi ,out hi T   Yi ,in hi Tin   Ignoring PE , KE
 i 1 i 1 
Energy equation in terms of individual species
V PMWmix Common to define a mean residence time, res,

 res  ;  for gases in WSR
m RT
T.
WSR Summary
 Solving for temperature and species mass fraction is similar to calculation of
adiabatic flame temperature (Glassman, Chapter 1)
 The difference is that now the product composition is constrained by chemical

kinetics rather than by chemical equilibrium
 WSR (or PSR) is assumed to be operating at steady-state, so there is no time

dependence
 Compared with the constant pressure and constant volume reactor models
considered previously
 The equations describing the WSR are a set of coupled (T and species
concentration) nonlinear algebraic equations
 Compared with constant pressure and constant volume reactor models which
were governed by a set of coupled linear, 1st order ODEs
 Net production rate term, although it appears to have a time derivative above it,
depends only on the mass fraction (or concentration) and temperature, not time
 Solve this system of equations using Newton method for solution of nonlinear
equations
39 T.
WSR Summary

40 T.
Example 1: WSR Modeling
 Develop a WSR model using same simplified chemistry and thermodynamic used in previous
example
 Equal constant cp’s, MW’s, one-step global kinetics for C2H6
 Use model to develop blowout characteristics of a spherical reactor with premixed reactants (C 2H6
and Air) entering at 298 K. Diameter of reactor is 80 mm.
 Plot f at blowout as a function of mass flow rate for f ≤ 1.0 and assume that reactor is adiabatic
1.75
 P 
m YF ,in  YF   kG MWV  YF0.1  0.23YOx  0
1.65

 RT 
1.75
 A  P 
m YOx ,in  YOx     kG MWV  YF0.1  0.23YOx  0
1.65

F  RT 
1  YF  YOx  YPr  0
h f ,F Y
F  YF ,in   cP T  Tin   0
• Set of 4 coupled nonlinear algebraic equations with unknowns, YF, YOx, YPr, and T
– Treat mass flow rate and volume as known parameters
• To determine reactor blowout characteristic, solve nonlinear algebraic equations on previous slide for a
sufficiently small value of mass flow rate that allows combustion at given equivalence ratio
• Increase mass flow rate until failure to achieve a solution or until solution yields input values
41 T.
Example 1: Results and Comments
 Decreasing conversion of fuel to products as mass flow rate is increased to blowout condition
 Decreased temperature as flow rate is increased to blowout condition
 Mass flow rate for blowout is about 0.193 kg/s
 Ratio of blowout temperature to adiabatic flame temperature is 1738 / 2381 = 0.73
 Repeat calculations at various equivalence ratios generates the blowout characteristic curve
 Reactor is more easily blown out as the fuel-air mixture becomes leaner
 Shape of blowout curve is similar to experimental for gas turbine engine combustors
T.
Example 2

43 T.
Example 2

44 T.
Example 2

45 T.
Example 3: Gas Turbine Combustor Challenges
 Based on material limits of turbine (Tt4),

combustors must operate below stoichiometric
values
 For most relevant hydrocarbon fuels, ys ~ 0.06
(based on mass)
 Comparison of actual fuel-to-air and

stoichiometric ratio is called equivalence ratio
 Equivalence ratio = f = y/ystoich
 For most modern aircraft f ~ 0.3

46 T.
Example 3: Why Is This Relevant?
 Most mixtures will NOT burn so far away from
stoichiometric
 Often called Flammability Limit
 Highly pressure dependent
 Increased pressure, increased flammability
limit
 Requirements for combustion, roughly f > 0.8
 Gas turbine can NOT operate at (or even near)

stoichiometric levels
 Temperatures (adiabatic flame temperatures)
associated with stoichiometric combustion
are way too hot for turbine
 Fixed Tt4 implies roughly f < 0.5
 What do we do?
 Burn (keep combustion going) near f=1 with
some of ingested air
 Then mix very hot gases with remaining air to
lower temperature for turbine
T.
Solution: Burning Regions
Turbine
Air Primary
Zone
f~0.3
Compressor
f ~ 1.0
T>2000 K

48 T.
Combustor Zones: More Details
1. Primary Zone
 Anchors Flame
 Provides sufficient time, mixing, temperature for “complete” oxidation of fuel
 Equivalence ratio near f=1
2. Intermediate (Secondary Zone)
 Low altitude operation (higher pressures in combustor)
 Recover dissociation losses (primarily CO → CO2) and Soot Oxidation
 Complete burning of anything left over from primary due to poor mixing
 High altitude operation (lower pressures in combustor)
 Low pressure implies slower rate of reaction in primary zone
 Serves basically as an extension of primary zone (increased res)
 L/D ~ 0.7
3. Dilution Zone (critical to durability of turbine)
 Mix in air to lower temperature to acceptable value for turbine
 Tailor temperature profile (low at root and tip, high in middle)
 Uses about 20-40% of total ingested core mass flow
 L/D ~ 1.5-1.8

49 T.
Example 3: Gas Turbine Engine Combustor
 Consider primary combustion zone of a gas turbine as a well-stirred reactor with
volume of 900 cm3. Kerosene (C12H24) and stoichiometric air at 298 K flow into the
reactor, which is operating at 10 atm and 2,000 K
 The following assumptions may be employed to simplify the problem
 Neglect dissociation and assume that the system is operating adiabatically
 LHV of fuel is 42,500 KJ/kg
 Use one-step global kinetics, which is of the following form
  Ea 
  X fuel   X ox 
0.25
w fuel  5 x10 exp   
11 1.5
 RT 
 Ea is 30,000 cal/mol = 125,600 J/mol

 Concentrations in units of mol/cm3
 Find fractional amount of fuel burned, h

 Find fuel flow rate
 Find residence time inside reactor, res

50 T.
Plugged Flow Reactor (PFR) Properties
 Also called a tubular reactor

 Cylindrical pipe with openings at
both ends
 Steady movement of material
down length of reactor
 Reactants are consumed as they
flow down the length of the
reactor
 Operated at steady state:
• No radial variation in
temperature, concentration, or
reaction rate
• All fluid/gas elements have the
same residence time
51 T.
Industrial PFRs
Polyethylene reactor:
• 16 inch inner diameter
• Operates at 35,000 psi & 600 °F
• Has a vertical orientation when in use
Courtesy of Autoclave Engineers of Snap-tite, Inc.
T.
Plug Flow Reactor Overview
T=T(x)
[Xi]=[Xi](x)
P=P(x)
V=u(x)
 Assumptions
Dx
1. Steady-state, steady flow
2. No mixing in the axial direction. This implies that molecular and/or turbulent
mass diffusion is negligible in the flow direction
3. Uniform properties in the direction perpendicular to the flow (flow is one
dimensional). This implies that at any cross-section, a single velocity,
temperature, composition, etc., completely characterize the flow
4. Ideal frictionless flow. This assumption allows the use Euler equation to relate
pressure and velocity
5. Ideal gas behavior. State relations to relate T, P, , Yi, and h
 Goal: Develop a system of 1st order ODEs whose solution describes the reactor
flow properties, including composition, as a function of distance, x
T.
54 T.
55 T.
56 T.
57 T.
58 T.
Summary Of Plug–Flow Reactor: Potential Solution Set
 R  2 2  1 dA  R N
 MWm ix 
d 
1 

 u 
 


  MW w
  h
i i i  c T
p 

c MW m ix  A dx uc MW m ix i 1  MW 

p p i
dx  u 2 
P 1    u 2
 cT
 p 
dT u 2 d u 2  1 dA  1 N
   
dx c p dx c p  A dx  uc p
 h w MW
i 1
i i i
dYi w i MWi

dx u
 In these equations the heat transfer rate has been set to zero for simplicity
 Mathematical description of the plug-flow reactor is similar to constant pressure and
constant volume reactor models developed previously
 All 3 result in a coupled set of ODEs
 Plug Flow Reactor are expressed as functions of spatial coordinate, x, rather than
time, t
59 T.
Application To Combustion System Modeling
Turbine
Air Primary
Zone
f~0.3
f ~ 1.0
Compressor
T~2500 K

60 T.
Conceptual model of a gas-turbine combustor using 2 WSRs and 1 PFR
Characterizing the Mechanism of Lean Blowout for a
Recirculation-Stabilized Premixed Hydrogen Flame
A coupled flow and chemical reactor network model for

predicting gas turbine combustor performance
Model-Based Approach for

Combustion Monitoring
Using Real-Time Chemical
Reactor Network
A. Mardani, Combustion (Ch5), 2020, Sharif U. T. Emissions Prediction of a Reverse Flow Combustor
61
Using Network Models
Mole Balances on Common Reactors
some comments
Reactor Mole Balance Comment
Batch dN j No spatial variation
 rj V
dt
CSTR (WSR) Fj0 - Fj No spatial
V  variation, steady
-rj state
PFR dFj Steady state
 rj
dV
 rj: the rate of formation of species j per unit volume [e.g., mol/m3•s]
 -rj: the rate of a consumption of species j per unit volume
 V: Volume (m3)
 𝐹𝑗0 : 𝑓𝑙𝑜𝑤 𝑜𝑓 𝑠𝑝𝑒𝑐𝑖𝑒𝑠 𝑗 𝑖𝑛𝑡𝑜 𝑠𝑦𝑠𝑒𝑚

62 T.
Zero dimensional combustion modeling in CHEMKIN
 Homogeneous 0-D Reactor Models
• Include both open (with flow) and closed systems

1. Closed Homogeneous Reactor
2. Internal Combustion Engine
3. Closed Plasma Reactor
4. Perfectly Stirred Reactor (PSR)
5. Plasma Reactor
• All of the above reactor models may include both gas phase and surface chemistry, and surface
chemistry can be included for more than one material in the system
• Reactor Cluster: The open homogenous reactor models (Reactors 4 and 5) also includes an
option to represent multiple PSRs that are connected in reactor network.

63 T.
Chapter 1
EXAMPLE #4: HOW CHEMKIN WORKS
 Tflame and cH2O concentration

drop as res becomes shorter
 H2 and O2 concentrations rise
 Behavior of OH and O radicals

is more complicated
 NO concentration falls rapidly

as res falls below 10-2 s
Input quantities in CHEMKIN:
 Chemical mechanism
 Reactant stream constituents
 Equivalence ratio
 Inlet temperature and pressure
 Reactor volume
 res (1 ms ~ essentially equilibrated conditions)
64 T.
65 T.
66 T.
67 T.
68 T.
69 T.
 General species conservation equation can be
rewritten in terms of species diffusion velocities
and mass fractions, Yi :

70 T.
71 T.
72 T.
73 T.
74 T.
75 T.
76 T.
77 T.
78 T.
79 T.
80 T.
81 T.
82 T.
Example 7.3
 Consider a nonpremixed, ethane (C2H6)–air
flame in which the mole fractions of the following
species are measured using various techniques:
C2H6, CO, CO2, H2, H2O, N2, O2, and OH.

83 T.
Example 7.5
 Consider a nonpremixed jet flame in which the
fuel is C3H8 and the oxidizer is an equimolar
mixture of O2 and CO2. The species existing
within the fl ame are C3H8, CO, CO2, O2, H2,
H2O, and OH.

84 T.
‫توضیحات تکمیلی‬

85 T.
86 T.
Example

87 T.
88 T.
The End of Chapter 5

89 T.

Combustion Lessons - Ch5 (Ed6)

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Chapter 5

 Homogeneous 0-D Reactor Models

A. Mardani, Combustion (Ch5), 2020, Sharif U.

 Coupling allows description of detailed evolution of a reacting system

 Goal: Calculate the system temperature and various species

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

Motor for agitation

6 A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

Most of the time there is no analytical solution. Numerical integration can

A. Mardani, Combustion (Ch5), 2020, Sharif U.

 Use the first order differentials to find 𝑋𝑖 and 𝑇 at time t + Δ𝑡

A. Mardani, Combustion (Ch5), 2020, Sharif U.

t T [1] [2] … [M] w1 w2 … wM V Q d[1]/dt d[2]/dt … d[M]/dt dT/dt

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

Again, a stiff equation solver should be used to carry out the

A. Mardani, Combustion (Ch5), 2020, Sharif U.

These reactor models are commonly used to study

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

prematurely rather than burning smoothly

 This creates engine knock, a characteristic rattling

 Octane number of gasoline is a measure of its

 Octane number is determined by comparing the

characteristics of a gasoline to isooctane (2,2,4-

A. Mardani, Combustion (Ch5), 2020, Sharif U.

Piston exposed to long

A. Mardani, Combustion (Ch5), 2020, Sharif U.

1 𝑘𝑚𝑜𝑙𝑒 1−𝑚−𝑛 1 𝑔𝑚𝑜𝑙𝑒 1−𝑚−𝑛

Given in Table 5.1, p. 157

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

 Results, Φ = 1, Δ𝑡 = 10−7 𝑠𝑒𝑐,

 As before the reaction is “delayed”

Large temperature increase in ~ 0.1 ms

 Equations are integrated numerically using MATLAB

A. Mardani, Combustion (Ch5), 2020, Sharif U.

• Induction period (delay) is

A. Mardani, Combustion (Ch5), 2020, Sharif U.

 Well-Stirred Reactor (WSR) or Perfectly-Stirred Reactor (PSR) is an ideal

 Extremely useful construct to study flame stabilization, NOx formation, etc.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

mi wi MWi Relationship between mass generation rate of a

A. Mardani, Combustion (Ch5), 2020, Sharif U.

wi  f  X i cv , T   f  X i out , T  Outlet mass fraction, Yi,out is equal

V PMWmix Common to define a mean residence time, res,

 The difference is that now the product composition is constrained by chemical

 WSR (or PSR) is assumed to be operating at steady-state, so there is no time

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

A. Mardani, Combustion (Ch5), 2020, Sharif U.

 Based on material limits of turbine (Tt4),

 Comparison of actual fuel-to-air and

A. Mardani, Combustion (Ch5), 2020, Sharif U.