2017-09-01

CFD modeling of combustion

Part 2

Rixin Yu

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 A general guide for CFD of reacting flow
Know the major physics of governing your problem:
Important physics includes:
Low/high speed flow, non-negligible acoustic interaction?
Combustion modes: premixed / non-premixed/ auto-ignition?
Laminar/ turbulent flow
Find the characteristic scales (in time and space) of your physical problem.
Turbulence: estimate the largest and smallest flow scale.
Combustion:
Flame dominance: flame thickness/speed, inner-reaction-zone thickness
Auto-ignition dominance : Ignition delay time
Kinetic dominance: time-scale of various elementary reactions
Check the overlapping in scales from different physics
Decouple scales differing by order of magnitude(stiffness remover)
Otherwise, either resolve those scales or use a good model.

Chose an modelling framework

0D, 0.5D, 1D, 2D, Laminar, turbulent, (RANS, LES, DNS)
Estimate how many grid cells you can afford based your accessible computing power

Chose appropriated numerical schemes and solution method, boundary condtions

TVD scheme for problem contain discontinty, FD method for smooth problem
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 Scales of various nature phenomena

While most natural phenomena affecting human survival are either at large scales (firestorm, glacier movement) or small scales
(lightning, mites) occurring at large or small scale velocities, respectively, technical combustion devices operate at the human
scale of the order of 1 m and at velocities comparable to the laminar burning velocity which is of the order of 1 m/s. [Peters]
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Scales in the system of turbulent reacting flow

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What we mean by saying “reacting flow”
Chemical Reaction(Gas phase)
It involves a mixture of multi-components species
Different thermodynamic proprieties
Heat capacity, Molecular weight,…
It is governed by a large (detail) chemical kinetic mechanism
Multi-elementary reactions, Nonlinear reaction rates…
……
Transport-coupling of flow and reaction
Multi-component species
different mass diffusivities, heat conductivity
Reaction releases heat
dilation, density and viscosity variation…
…….
Flow:
Laminar flow of various type
Flow instability, transition to turbulence, ….
Turbulent flow
A wide range of cascading scales, ….
High speed compressible flow
shock wave and rarefaction wave …..
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…..
 Let first look an “isolated”+“stationary” 0-D reacting system
Neglect transport, or in other words, neglect derivative in space
It is a non-linear dynamical system (Examples:pendulum system, three-body problem, lots of math):
A set of ODE equations solved for ( ), , ( ), k=1,,,N) , starting at = 0.
The solution to the ODEs is a trajectory in high dimensional phase space,
spanned by N+2 unknown coordinates.
a) Simple algebraic constraints given by conservation of elements and total
mass conservation can help to reduce the number of unknowns.
A note from theoretical chemistry: chemical reactions do not have to be dominated by a equilibrium
thermodynamic behavior! (It may have some type of limit-cycle or chaotic orbit) .

The famous “butterfly” trajectory

The Belousov-zhabotinsky reaction!
shown in 3-dimentional phase space

YouTube showing Belousov-zhabotinsky reaction!

https://www.youtube.com/watch?v=0Bt6RPP2ANI#t=00m29s 6
 Theoretic and numerical aspects for 0-D reacting system
A set of ODE equations solved for ( ), , ( ), k=1,,,N) , starting at = 0.
1) For most gas-phase combustion, there often exists fast and slow elementary reactions, the
time scales may differ by several order of magnitude. It is a mathematical multiple-time-
scales “stiff” system, an expensive adaptive-time-step ODE solver must be used to perform
numerical time-integration.
1) Such calculation is usually performed by “Popular” software package: such as
Chemkin(not free), Cantera (free) and Flamemaster … . Note, evolutions of all
thermodynamic and transport coefficients ( , , Δℎ , ,.. , ) are usually based on based
NASA polynomials, the chemical kinetic mechanism including all elementary reactions
and the reacting constants can be downloaded together with a published journal article.

2) For common gas-phase reaction, there often exist certain “intrinsic lower-dimentional
manifolds” (ILDM) in the phase space, towards which a trajectory will be quickly attracted.
When the trajectory come close to the vicinity of such “manifold” region, the solution along
trajectory then stay parallel and move slowly within such “manifold”.

3) Very expensive calculations of stiff-ODE solver for every CFD-cells.

Ideal: Tabulation
The In-situ adaptive-tabulation (ISAT), by S.B. Pope.

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Let we look an ½-D reacting system composed of multiple “stationary”
zones but sharing the same pressure (i.e. drop “isolate”)

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Now enable transport, (≥ 1 D) laminar reacting system

Premixed flame Diffusion flame

Different color, because of light emitted by different excited radicals 9

Turbulent D) reaction flow

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OH-PLIF image of turbulent premixed flame
A YouTube video showing the difference between
(1) igniting a premixed H2/O2 balloon (Premixed combustion )
(2) igniting a pure-H2 balloon (Non-premixed combustion)
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https://www.youtube.com/watch?v=qOTgeeTB_kA#t=03m52s
Non-premixed (diffusion) combustion
Fuel and oxidizer does not mix prior to chemical reaction

Photograph of a non-premixed n-decane

flame stabilized in the counterflow 12
Non-premixed combustion in DIESEL engine
High-speed video of DIESEL combustion.

(Injected atomized fuel burn in compressed hot air)

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 Non-premixed laminar jet flames
How much percentage Fuel and oxidizer does not mix prior to chemical reaction
of mass coming from
the fuel stream?

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A simple model of non-premixed combustion
mixture fraction equation Z

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 Non-premixed laminar flames (example of using mixture fraction)

1⋅ + 2 ⋅ ⇒ 1 ⋅ + 2 ⋅
mole: 1Δ ∶ 2Δ ∶ 1Δ ∶ 2Δ
mass: 1W 16 ∶ 2W (64): 1W (44) ∶ 2W (36)

A certain point in
1 : 4 : :
the domain has a
10% mass percentage contributed by fuel (CH4),
mixture faction
90% mass percentage contributed by oxidizer(O2)
( , ) = 0.1

Fuel and O2 can

not co-exist
Do not need solve
Temperature is determined similar to species equations.
computing adiabatic temperature

Initial unburned: (10-10*1)%= 0% mass of CH4

10% CH4 ( ) + 90% O2 ( ) (90-10*4)%=50% mass of O2
First law of thermodynamic (0+10* )%=27.5% mass of CO2
⇒ ? (50% , 27.5% , 22.5% ) (0+10* )%=22.5% mass of H2O
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 Non-premixed combustion
An simplified transport equation for mixture-fraction

N-1 species mass reduce

equations
+ = ( )
+
Energy equations No reaction-rate type of source term!! Easy to solve

Reaction quantities ( , ) is
expressed as functions of .
( , ) = ( , )
( , ) = ,

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Laminar premixed flame

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 Premixed combustion in Spark-ignition (SI) engine
Propagating flames!

A true transparent engine, high-speed video showing deflagration wave after spark
https://www.youtube.com/watch?v=xflY5uS-nnw#t=04m50s
https://www.youtube.com/watch?v=xflY5uS-nnw#t=05m23s

:
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 Laminar flame speed (deflagration wave)
the self-propagation speed relative (normal) to the side of fresh reactants

is the laminar flame (deflagration) speed .

is a characteristic diffusivity ,
is time scale of chemical reaction

Analytic solution of is given by Zeldovich, Frank-Kamenetski

and von Karman (ZFK) analysis.

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ℎ and D varies with , therefore S changes!
What is the physics for the self-propagation of deflagration front?

Preheating: heat and radical diffused from hot product side 21

 Structure of laminar premixed flame
Various forms of thickness characterization

Overall laminar flame thickness = / :

~ ∶
Thickness of inner reaction zone :
~

Non-dimentional Zel’vodich number

Structure of a lean methane/air flame
≡
(equivalence ratio Φ=0.6), including
definition of different layers: inert Also notes, the thickness for different species
preheating layer δT, reaction layer δr layer are also different!
consisting of an inner layer with thickness δ
and oxidation layer with thickness ϵ; dotted
line indicates the heat release profile.
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Numerical solver for laminar premixed flame

• Chemistry (t) + transport (x) = P.D.E.

– Determine the steady-state flame-speed is an eigenvalue problem.
• Chemistry software package usually offers premixed-flame solver.
– The “PRIMIX” package in “Chemkin”
• A guess-and-trial algorithm
– Adaptively refined the spatial mesh to capture large gradient
• Require users to adjust some parameters
– Need a reasonable initial guesses
– Sometime it can be quite difficult for complicate kinetic mechanism.

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 A modelling framework for (deflagration) premixed flame
the “flame-let” assmption

If ( >> ) :
Assume the profiles of combustion quantitates ( , , ) along the normal direction
of any local flame front elements do not deviate far from its laminar solution in a
pseudo-planar configuration(which is an easier, subset problem); the main quantity
remains unknown and need to be modeled is the local self-propagation speed
( ) of flame front interface which separates the hot product from cold fresh
reactants.
hot, products

cold, fresh fuel

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 How to model premixed flame ?
(a) the level-set equation

hot, products
( >> ) :
One such a model can be implemented using the
“leve-set” equation for a distance function ( , )
representing the distance from local point to the
nearest interface.
+ ⋅ = ⋅

| |=1
The flow( ) and combustion quantitates ( , , ) can
be determined from G.
cold, fresh fuel

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 How to model premixed flame ?
(b) The reaction-progress variable equation (ANSYS Fluent)

Another approach is so called the reaction progress

variable (c) approach, c=0 denotes fresh gas, c=1
denotes products and 0<c<1 describe the middle flame
zone. An transport equation for c is used to describe
the evolution of c-field, which is basically similar to a
hot, products
global representive specie (or T) equitation, model
=1 should be introduced for the reaction source term to
yield a correct .
= 0.5
= 0.9 + →

= 0.1 − ( )
= =1−
( ) − ( ) ( )
=0 General in
Arrieuhus
cold, fresh fuel + = + form

Goal of the model

+ ⋅ ≈ ⋅
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 Premixed combustion at low and high speed
Fuel and oxidizer are mixed prior to combustion.

Low speed, incompressible flow High speed compressible flow.

(deflagration wave) Shockwave+heat relaseÎDetonation wave

also responsible for engine knock!

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 A illustrative video, showing the difference between
deflagration and detonation in a spark igntion (SI)engine

-Deflagration (Normal combusiton)

-Detonation (Abnormal)

https://www.youtube.com/watch?v=4ZysyokEU60

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Theory: detonation and deflagration
Rayleigh line, Hugoniot curve in the p-v digaram

(no heat release)

(with heat release)

Slides taken from Matalon’s princeton lecture (2011).

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Deflagration to Detonation Transition (DDT)

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What is the structure of in a 1D detonation wave?
Zel’dovich, von Neuman, Doring (ZND) structure

What is the physics for the self-propagation of detonation front?

Shockwave compress heating!

Numerical requirement for resolve an detonation ?

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 Premixed combustion at low and high speed
• Fuel and oxidizer are fully mixed prior to combustion
– The flame fronts propagates into the fresh reactants mixture in a self-sustained
manner
• Low speed : Deflagration:
– First ignition.
» external heat source (Spark)
– Self-sustained propagation
» Preheating: heat from the hot product side diffuses to the unburned side.

• High speed: Detonation

– First starting of detonation:
» Auto-ignition of high-reactivity reactant mixture pocket.
» Compression by the pressure spike due to travelling pressure waves
wall reflected at wall ; or local hot spots heating.
– Self-sustained propagation
» The leading (non-reacting) shock compresses and heat up the reactants.

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Combustion instability in premixed combustion
When self-propagating premixed flame goes above “1D”

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 Intrinsic flame instability
– Mechanisms of premixed flame instability
• 1) Landau-Darrieus instability(hydrodynamic
instablity)
– Heat relased caused dillation
gas expansion and density difference
• 2) Diffussive-thermal instabilty
– Heat diffuses differently with the reactant mass
• 3) Rayleigh-Taylor instability
– Accelerate light matter into heavy matter
(velocity difference + density difference)

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 Landau-Darrieus instability
Sketch explanation of mechanism

A>A01 SL
A01
u<SL
u0=SL
A<A02
u>SL A02
Flame

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Landau-Darrieus instability in planar flame
Simulations

Shape
characteristics:

Cusps,
troughs,
Cells (3D)

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Numerical simulation of fractal flame front structure in wide channel developed
due to Landau-Darrieus instability

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 Diffusion-Thermal instability
Sketch explanation of the mechanism

A
Where is your tip?
cold fresh reactant
Hot products

Le=1 Le<1

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 Rayleigh-Taylor instability
Wikipedia

Top heavier

”fingers” ”mushroom”

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 Various types of Combustion instability
Diffusive-thermal, Darrius-Landau, Rayleigh-Taylor

Darrius-Landau

Law, 2000
Diffusive-thermal

Spiral waves over propagating H2/Air

flames (Jomaas, Law & Bechtold ,2007) 40
Rayleigh-Taylor
 Turbulent combustion
Turbulence

A range of flow scales, at “each scale” has a “charactering

velocity” and “time”

Cascading

~ /

Length [ ] … . ≡ / = /

velocity [ ] …. = / = /

time [ ] 41
= …. = / = /
Turbulence eddies interact with the premixed flame
Preheat material reaction zone

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Direct interactions happens if two phenomena
have overlapped scales

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 Turbulent premixed combustion
Non-dimensional numbers for characterizing the interaction between turbulence
and combustion

Assume: =

= =

= =

= =
( = )

= =
….
….

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Premixed combustion regime diagram
Recap of turbulence modelling
RANS, LES, DNS

RANS models all

LES model smaller eddy

DNS models nothing

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 Average a turbulent flame front
Your eye indeed High speed Average
does the averaging single-shot using math

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 Equations to model turbulent reacting flow
we need introduce Favre-average
Use a general average-operator directly on all the governing equations
RANS : Reynolds (time) average operator
LES : Spatial-filtering operator
DNS : null operator
For example:
Take average

Problems
Average breaks,
enters derivative

For two variables, this is

already solved issue + =. . 47
for incompressible eq.
 Introduce Favre averaging ( )
Previously: = . apply Reynold average ( )

⋅ = ( + ′)( + ) = + ′+ ′ + ′= ⋅ +0+0+ ′
( ) 1 1
+ =− +

Now : = +

⋅ ⋅ = + + + = ⋅ ⋅ + ⋅ + ⋅ ′ +….+ ′

( ) Too many non-zero terms !

+ =− +

Still want to keep as simple as

the two-variables-average?

Solution:
Faver average ( ):
A new decompsoition ( ′′):
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 Equations for turbulent reacting flow
Solve for Favre-averaged unknowns quantiles, put all complexity into a turbulent flux term

⋅ ⋅ = [ + + ]
= + 0 + 0 + ′′

Exact + =⋯ = [1, ℎ , , ]

Averaged formed
( )

Turbulence flux
term to be modeled
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 Equations for turbulent reacting flow
One more issue: the average reaction rate term

+ = ⋯+

( )+

This term is highly nonlinear, difficult to model.

Some methods:
(1) Assumed we know the PDF , then do the averaging

(2) For turbulent premixed flame, it is often the grid is too coarse to resolve
the flame thickness, this term is then usually model together with the
turbulent flux term to yield a correct turbulent flame speed. 50
…
 Other combustion modes
• Partially premixed combustion diffusion
flame

– Some regions are premixed combustion, other premixed

regions are non-premixed combustion. flame

• Quenching and Auto-ignition

– Toward “clean”, low-emission combustion
• Combustion at very lean ( <1) condition, low
temperature

– Development of partially premixed

compression ignition (PPCI) engine.
• Diesel + SI + HCCI

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 Other reacting-flow topics
• Combustion acoustic instability
– The Rayleigh criterion , which measures the correlation between
pressure and heat release (Resonance).

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supersonic combustion (denotation?)

The scramjets 6 ≤ ≤ 15 , ramjet 3 < < 6 , normal jet engine 0 < <3

Combustion of fuel release in a supersonic flow

https://www.youtube.com/watch?v=COCDKWeU2Fw#t=04m52s 53