Combustion Theory and

Applications in CFD
Princeton Combustion Summer School
2018

Prof. Dr.-Ing. Heinz Pitsch

Copyright ©201​8 by Heinz Pitsch.

This material is not to be sold, reproduced or distributed without prior written permission of the owner, Heinz Pitsch.
Combustion Applications

Mobility & Transport

Institute for Combustion Technology | Heinz Pitsch

Combustion Applications
Mobility & Transport
Power Generation

Institute for Combustion Technology | Heinz Pitsch

Combustion Applications
Power Generation Mobility & Transport

Industry & Household

Institute for Combustion Technology | Heinz Pitsch

 Combustion Applications
Power Generation Mobility & Transport
Fire Safety & Explosions

Industry & Household

Institute for Combustion Technology | Heinz Pitsch

 Combustion Applications
Power Generation Mobility & Transport
Combustion is omnipresent!

But causes emissions of

• Harmful pollutants
• Greenhouse gases
Industry & Household
Design challenge
• Combustion extremely complex,
multi-scale & multi-physics Fire Safety & Explosions
• Devices usually big and high power
• Measurement in severe
environments difficult
➡ Computational engineering
very important

Institute for Combustion Technology | Heinz Pitsch

Combustion Science
• Combustion research started many years ago

• Why is combustion
science still important?
• Why is combustion
science interesting?
• HPC as an important step

Institute for Combustion Technology | Heinz Pitsch

US DOE’s International Energy Outlook 2016

World Energy Consumption

• Increase in world wide energy consumption
from 2012 until 2040: 50%
World Energy Consumption by Fuel [1015 Btu]
• Fossil fuels > 75% by 2040

Large numbers
• 120 million tons daily
CO2 emissions in 2040
➡13 kg daily per person
• 10 billion liter daily fuel consumption
➡1.3 liter daily liquid fuel use

Clean combustion extremely important!

Institute for Combustion Technology | Heinz Pitsch

Source: EIA’s International Energy Outlook, 2016
IEA’s World Energy Outlook 2015

Primary Energy Demand by Region & Source in 2040

2.9 toe per person

6.7 toe per person

1.5 toe per person
2.8 toe per person
1.1 toe per person*

Institute for Combustion Technology | Heinz Pitsch

* Computed as energy2040 / people2017
IEA’s World Energy Outlook 2015

Primary Energy Demand by Region & Source in 2040

2.9 toe per person

6.7 toe per person

1.5 toe per person
2.8 toe per person
1.1 toe per person*

Institute for Combustion Technology | Heinz Pitsch

* Computed as energy2040 / people2017
IEA’s World Energy Outlook 2015

Primary Energy Demand by Region & Source in 2040

2.9 toe per person

6.7 toe per person

1.5 toe per person
2.8 toe per person
1.1 toe per person*

Institute for Combustion Technology | Heinz Pitsch

* Computed as energy2040 / people2017
 DOE’s International Energy Outlook 2016

Transport Sector World Energy Consumption by Source

• Fraction of Battery
Electric Vehicle (BEV)
in 2040 still small

Quadrillion Btu
➡ 6% BEV for
450 scenario

Institute for Combustion Technology | Heinz Pitsch

 DOE’s International Energy Outlook 2016

World Net Electricity Generation by Source

• For positive effect of

BEV, electric power
should be from
renewable sources Trillion kWh

Institute for Combustion Technology | Heinz Pitsch

IEA’s World Energy Outlook 2015
World Energy Demand in Mtoe by Fuel & Sector in 2040

GHG emissions can be reduced by considering

1. Energy use
2. Primary energy
3. Conversion process

Institute for Combustion Technology | Heinz Pitsch

Mitigation of GHG Emissions
Energy Use Opportunities
• Electrification,
Electrification but
o electrical power has
to be from renewable
sources
• Also, not all relevant
applications can be
electrified, i.e.
o industrial processes
requiring high process
temperatures
o applications requiring
high energy densities
o …

Institute for Combustion Technology | Heinz Pitsch

Mitigation of GHG Emissions
Primary Energy and Conversion Process
Opportunities
• Cleaner fuels, e.g. natural gas
➡Almost 50% lower specific carbon emissions
compared with coal
• Biofuels
➡CoE Tailor-Made Fuels from Biomass
• Carbon-free fossil fuel combustion
➡CCS, CCU (SFB Oxyflame)
• Renewable electricity Hydrogen Storage
➡Storage
▪ E-fuels
▪ Ammonia
▪ Hydrogen

Institute for Combustion Technology | Heinz Pitsch

What is Combustion?
• What is the difference between combustion and fuel oxidation in
a fuel cell?

• In contrast to isothermal chemically reacting flows

− Heat release induces temperature increase
− Thereby combustion is self accelerating

• Important
− Each chemical or physical process has associated time scale

• Interaction of flow (transport) and chemistry

− Laminar and turbulent combustion
− New dimensionless groups (similar to Reynolds number)
• Damköhler number, Karlovitz number, …
17
Combustion Applications: Examples
• Premixed combustion Example: SI-engine
− Spark-ignition engine
− Premixed

• Non-premixed combustion
Example: Aircraft engine
− Diesel engine
− Aircraft engine

18
Reduction of Greenhouse Gas Emissions

Various approaches:

• Hydrogen economy
• CO2-sequestration (Carbon Capture and Storage, CCS)
• Bio-fuels
• …
• Increase in efficiency

Combustion Theory

24
Aim of this Course
• Develop understanding of combustion processes from physical and chemical
perspectives

• Fundamentals:
− Thermodynamics
− (Kinetics  see parallel course)
− Fluid mechanics
− Heat and mass transfer

• Applications:
− Reciprocating engines
− Gas turbines
− Furnaces

26
Course Overview

Part I: Fundamentals and Laminar Flames

Part II: Turbulent Combustion

27
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction

• Fundamentals and mass balances of combustion systems

• Thermodynamics, flame temperature, and equilibrium

• Governing equations

• Laminar premixed flames: Kinematics and Burning Velocity

• Laminar premixed flames: Flame structure

• Laminar diffusion flames

• FlameMaster flame calculator

Request access and download at
https://www.itv.rwth-aachen.de/index.php?id=flamemaster
28
Course Overview
Part II: Turbulent Combustion

• Turbulence
• Turbulent Premixed Combustion
• Turbulent Non-Premixed Combustion
• Turbulent Combustion Modeling
• Applications

29
Fundamentals and Mass Balances
of Combustion Systems
Princeton Combustion Summer School
2018

Prof. Dr.-Ing. Heinz Pitsch

Thermodynamics

The final state (after very long time) of a homogeneous

system is governed by the classical laws of thermodynamics!

Prerequisites:

• Definitions of concentrations and thermodynamic

variables

• Mass and energy balances for multicomponent systems

31
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, Equation of State, Mass
• Thermodynamics, flame Balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
32
Definitions, Equation of State, Mass Balance

• In chemical reactions mass and chemical elements are conserved

• Combustion always in (gas) mixtures

The mole fraction

• Multi-component system with k different chemical species

• Mole: 6.0236 ·1023 molecules are defined as one mole  Avogadro number NA

• Number of moles of species i: ni

• Total number of moles:

• Mole fraction of species i:

33
The mass fraction
• Mass mi of all molecules of species i is related to its number of moles by

where Wi is the molecular weight of species i

• Total mass of all molecules in the mixture:

• Mass fraction of species i:

• Mean molecular weight W:

• Mass fraction and mole fraction:

34
The mass fraction of elements

• Mass fractions of elements are very useful in combustion

• Mass of the species changes due to chemical reactions, but

mass of the elements is conserved

• Number of atoms of element j in a molecule of species i: aij

• Mass of all atoms j in the system:

where ke is the total number of elements in the system, Wj is

molecular weight of element j

35
The mass fraction of elements

• Mass fraction of element j is then

• From definitions above it follows

36
The partial molar density (concentration)

• Number of moles per volume V or partial molar density,

the concentration:

• Total molar density of the system is then

37
The Partial Density

• Density and partial density are defined

• Partial molar density is related to partial density and mass fraction by

(relation often important for evaluation of reaction rates)

38
The ideal gas thermal equation of state

• In most combustion systems, thermally ideal gas law is valid

• Even for high pressure combustion this is a sufficiently accurate approximation,

because the temperatures are typically also very high

• In mixture of ideal gases, molecules of species i exert on the surrounding walls

of the vessel the partial pressure

• Universal gas constant equal to

39
Dalton's law
x
• For an ideal gas the total pressure is equal to the sum of x
x
x
the partial pressures x
x
• Thermal equation of state for a mixture of ideal gases x
x
+
o

• From this follows o

o
o

=
• And for the volume
x
o x
x
x
x
x o
o
o x
x

40
*Example: Methane/Air Mixture
• Known: CH4-air-mixture; 5 mass percent CH4, 95 mass percent air
Air: 21% (volume fraction) O2 , 79% N2 (approximately)
• Unknown: Mole fractions and element mass fractions
• Solution:
− Molar masses:

− Mass fractions in the air:

− In the mixture:

− Mean molar mass:

41
*Example: Methane/Air Mixture

• Mole fractions of Components:

• Molar mass of elements:

• with:

• Mass fractions of elements:

• Simplification: Whole numbers for values of the molar masses

42
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, Equation of State, Mass
• Thermodynamics, flame Balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
43
Elementary and Global Reactions

• Distinction between elementary reactions and global reactions important!

• Elementary reactions
− Describe actual micro-process
of chemical reaction
− Only take place, if collisions between reactants take place
− Reaction velocities can be determined experimentally oder theoretically

• Global reactions
− Conversion of educts to products
− Ratios of amounts of substance
− Does not represent a chemical micro-process
− Temporal process of the reaction cannot be given

44
Elementary Reactions

• Observe the conservation of elements

• Chemical changes due to collisions of components
• Transition from educts to products symbolized by arrow
• Example: Bimolecular elementary reaction

• Elementary reactions also proceed backwards:

• Often symbolized by a double arrow:

45
Global reactions

• Conservation of elements

• Global ratios of amounts of substance

• Do not take place on atomic scale

• Global balance of a variety of elementary reactions

• Equality sign for global reactions

• Example for global reaction:

meaning that 2 mol H2 react with 1 mol O2, yielding 2 mol H2O

46
Global reactions

• Multiples of the equation are also valid:

− This does not hold for elementary reactions!

• Multiplication of the equation of the global reaction by the molar masses

→ Mass balance during combustion

• Example: Combustion of H2 using the foregoing equation

47
Global reactions
• Stoichiometric coefficient of reactants i:
• Stoichiometric coefficient of products i:
• Example:

− ν’CH4 = 1, ν ’H2O = 2

• Stoichiometric coefficient of a component

(only for global reactions):
• Example:

− Rate of change for reactants negative

• Note:
− Stoichiometric coefficients νi of reactants are negative!
− νi‘ are defined to be positive!
48
Global reactions
Formulation of global reactions:
• Combustion of hydrocarbon fuel or an alcohol

• Atoms in the fuel: Carbon, hydrogen and oxygen

− Number of atoms in the fuel

• Stochiometric coefficients of the global reaction are derived from νB‘

− Balances of atoms

• C:
• H:
• O:
• Example:

49
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, Equation of State, Mass
• Thermodynamics, flame Balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
50
Coupling functions
Example: Global reaction 4 H2 + 2O2 = 4H2O

• Consider conversion of 8 moles of H2

• How many moles of O2 have been converted?
• Reaction has taken place how many times?

• In equations:

or

→ Change of ni /νi same for all species

51
Coupling functions
Global reaction, e.g.: ν1 F + ν2 O = ν3 P

• Conversion of:
• n1 moles of component 1
• ni moles of component i
• Reaction has taken place n1/ν1 or ni/νi times  n1/ν1 = ni/νi
• Differential notation:

• Integrating, e.g. for fuel and oxygen from the unburnt state
→ Coupling function:

52
Coupling functions – Example H2

Coupling function:

Example:
A closed system contains H2 und O2. Through combustion reactions, 1 kg H2 is consumed. What mass
of O2 has been converted? How much air is needed?

1. Multiply coupling function by total mass

2. Determination of

 For burning 1kg H2, 8kg × 76.7/23.3 = 26.3 kg of air is needed

53
Coupling functions – Example Gasoline

Example: How much CO2 is formed when burning 1 liter of gasoline?

Assumptions: Density of liquid gasoline is roughly 0.75 kg/l

Gasoline can be approximated by iso-octane

1. Starting point: One-step global reaction I-C8H18 + 12.5 O2 = 8 CO2 + 9 H2O

2. Coupling function between fuel and CO2

3. Integrations leads to

 During combustion of 1liter Gasoline, 2.3 kg CO2 are produced

 Under standard conditions, this is roughly 1.3 m3 CO2
54
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, Equation of State, Mass
• Thermodynamics, flame Balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
55
Stoichiometry
• Stoichiometric:
- Fuel-to-oxygen ratio such that both are entirely consumed
when combustion to CO2 and H2O is completed

• For example,
- Global reaction describing combustion of a single component
hydrocarbon fuel CmHn (subscript F for fuel)

- Stoichiometric coefficients are

where may be chosen arbitrarily to unity

56
Stoichiometric Mass Ratio
• Mole number ratio for stoichiometric condition

or in terms of mass fractions

where ν is called the stoichiometric mass ratio

• Typical values: Methane: ν = 4; N-Dodecane: ν = 3.5

• Mass ratio ν
 Fuel and oxidizer are both consumed when combustion is completed

57
Stoichiometric Mass Ratio

• This is consistent with coupling function, since

leads to

• Complete consumption of fuel and oxygen

leads to

58
*Extra: Minimum oxygen requirement

• Minimum oxygen requirement (molar): omin,m

 Fuel/air mole number ratio before combustion at stoichiometric conditions

 Ratio of the stoichiometric coefficients

• Minumum oxygen requirement (mass): omin

59
*Extra: Minimum air requirement
• Minimum air requirement:
− Mass of air per mass of fuel in complete combustion

• Relation between minimum oxygen and minimum air requirement:

with:
• Mass fraction YO2,air = 0,232
• Mole fraction XO2,air = 0,21

60
The equivalence ratio
• The equivalence ratio is the ratio of fuel to oxidizer ratio in the unburnt to that
of a stoichiometric mixture

• For combustion with oxygen

• Can be written also in terms of

• Fuel to air ratio
• Mole fractions

• Stoichiometric mass ratio ν obtained from global reaction

61
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, equation of state, mass
• Thermodynamics, flame balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
62
The mixture fraction
• Equivalence ratio important parameter in combustion
• Mixture fraction quantifies local fuel-air ratio in non-premixed combustion

• Consider two separate feed streams of

− Fuel
− Oxidizer (air, pure oxygen)
• Streams mix and burn

• Fuel stream
− Often consists of one component only
− In general does not contain oxidizer
• Oxidizer stream
− Generally does not contain fuel

63
The mixture fraction
In the following:
• Fuel stream: Subscript 1
• Oxidizer stream: Subscript 2

Definition mixture fraction

• Mass fraction of the fuel stream in the mixture:

where m1 and m2 are the local mass originating from the individual streams

• Mixture fraction always between zero and one

• Fuel stream: Z=1
• Oxidizer stream: Z = 0
64
The mixture fraction
Note: Index B means fuel
• Mass fraction of fuel in the fuel stream: YB,1
• Mass fraction of oxygen in the oxidizer stream: YO2,2

 Two-stream system before combustion:

Divide for stream 1 by total mass

 Mixture fraction linear with fuel mass

 Insert into coupling function:

65
The mixture fraction

• Mixture fraction:

• For stoichiometric composition:

 The first two terms in the numerator have to cancel out

 Stoichiometric mixture fraction:

66
Mixture fraction definition by Bilger
• Consider elements C, H, O in combustion of a CmHn fuel with oxygen or air

νF CmHn + νO2 O2 = Products

• Changes in elements

or in terms of element mass fraction

• Coupling function:

 β should not change by chemical reactions

67
Mixture fraction definition by Bilger
• Normalizing this such that Z = 1 in the fuel stream and Z = 0 in the oxidizer stream,
one obtains Bilger's definition

or

• Because elements are conserved during combustion, element mass fractions

calculated from

do not change

68
Relation of mixture fraction with equivalence ratio
• Fuel-air equivalence ratio

• Introducing and

into

leads with

to a unique relation between the equivalence ratio and the mixture fraction

69
The equivalence ratio

• This relation is also valid for multicomponent fuels (see exercise below)

• It illustrates that the mixture fraction is simply another expression for the local
equivalence ratio

Exercise:
- The element mass fractions of a mixture of hydrocarbons and its
mean molecular weight W are assumed to be known

- Determine its stoichiometric mixture fraction in air

- Hint:

70
Course Overview
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, equation of state, mass
• Thermodynamics, flame balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
71
Burke-Schumann Solution

Diffusion Flame Structure at Complete Conversion

Profiles of YF and YO2 in the unburnt gas

72
Diffusion Flame Structure at Complete Conversion

• Stoichiometric composition

• If Z < Zst , fuel is deficient

• Mixture is fuel lean
• Combustion terminates when all fuel is consumed:
(burnt gas, subscript b)

• Remaining oxygen mass fraction in the burnt gas is calculated from

as

73
Diffusion Flame Structure at Complete Conversion

• If Z > Zst oxygen is deficient

 Mixture is fuel rich

• Combustion then terminates when all the oxygen is consumed:

leading to

74
Diffusion Flame Structure at Complete Conversion

• For hydrocarbon fuel CmHn, the element mass fractions in the unburnt mixture are

• For the burnt gas, these are for the hydrocarbon fuel considered above

• Elements are conserved, hence Zj,u = Zj,b

75
Diffusion Flame Structure at Complete Conversion

• This leads with and for

and for

to piecewise linear relations of the product mass fractions in terms of Z:

where

76
Diffusion Flame Structure at Complete Conversion

Profiles in the burning mixture

Burke-Schumann Solution:

Infinitely fast, irreversible chemistry

77
Summary
Part I: Fundamentals and Laminar Flames
• Introduction
• Fundamentals and mass
balances of combustion systems • Definitions, Equation of State, Mass
• Thermodynamics, flame Balance

temperature, and equilibrium • Elementary and Global Reactions

• Governing equations • Coupling Functions
• Laminar premixed flames: • Stoichiometry
Kinematics and burning velocity
• Mixture Fraction
• Laminar premixed flames:
• Burke-Schumann Solution
Flame structure
• Laminar diffusion flames
• FlameMaster flame calculator
78