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Context and Motivation Multi-scale Simulation Algorithms Conclusions New strategies for multi-scale reaction wave : splitting methods coupled with space adaptative multiresolution and parareal algorithm S. Descombes 1 M. Duarte 2 T. Dumont 3 V. Louvet 3 M. Massot 2 C. Tenaud 4 1 Laboratoire J. A. Dieudonné - Nice - France 2 EM2C - Ecole Centrale Paris - France 3 ICJ - Université Claude Bernard Lyon 1 - France LIMSI - Université Paris 11 - France Descombes et al. Multi-scale reaction waves simulation

New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

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Page 1: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

New strategies for multi-scale reaction wave :splitting methods coupled with space

adaptative multiresolution and pararealalgorithm

S. Descombes 1 M. Duarte2 T. Dumont 3

V. Louvet 3 M. Massot 2 C. Tenaud 4

1Laboratoire J. A. Dieudonné - Nice - France

2EM2C - Ecole Centrale Paris - France

3ICJ - Université Claude Bernard Lyon 1 - France

4LIMSI - Université Paris 11 - France

Castellon September 2010

Descombes et al. Multi-scale reaction waves simulation

Page 2: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 3: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 4: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Application Background

Numerical simulation of unsteady reactive phenomena

Flames (Instabilities, dynamics, pollutants)

Chemical “waves” (spiral waves, scroll waves)Biochemical Engineering (migraines, Rolando’s region,strokes : clinical anomaly which follows an anatomic lesion ofone of many cerebral blood vessels)

Descombes et al. Multi-scale reaction waves simulation

Page 5: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Application Background

Numerical simulation of unsteady reactive phenomena

Flames (Instabilities, dynamics, pollutants)Chemical “waves” (spiral waves, scroll waves)

Biochemical Engineering (migraines, Rolando’s region,strokes : clinical anomaly which follows an anatomic lesion ofone of many cerebral blood vessels)Descombes et al. Multi-scale reaction waves simulation

Page 6: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Application Background

Numerical simulation of unsteady reactive phenomena

Flames (Instabilities, dynamics, pollutants)Chemical “waves” (spiral waves, scroll waves)Biochemical Engineering (migraines, Rolando’s region,strokes : clinical anomaly which follows an anatomic lesion ofone of many cerebral blood vessels)

Descombes et al. Multi-scale reaction waves simulation

Page 7: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

To summarize

Dynamics involving many “species” and “reactions”

Multiple scales problems

“Complex Chemistry”

Convection-diffusion coupled to chemistry

∂tU +∑

∂i(Φi(U, ∂xU)

)= Ω(U)

Descombes et al. Multi-scale reaction waves simulation

Page 8: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

ExamplesKPP or Fischer equation

∂tβ − ∂xxβ = β2(1− β)

Belousov-Zhabotinsky system of equationsCompressible flame equations with complex chemistryIn both cases : Low diffusion (ε∆)

Descombes et al. Multi-scale reaction waves simulation

Page 9: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

ExamplesKPP or Fischer equationBelousov-Zhabotinsky system of equations

∂a∂τ− Da∆a =

(−qa− ab + fc),

∂b∂τ− Db∆b =

(qa− ab + b(1− b)) ,

∂c∂τ− Dc∆c = b − c,

Compressible flame equations with complex chemistryIn both cases : Low diffusion (ε∆)

Descombes et al. Multi-scale reaction waves simulation

Page 10: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

ExamplesKPP or Fischer equationBelousov-Zhabotinsky system of equationsCompressible flame equations with complex chemistryIn both cases : Low diffusion (ε∆)

Descombes et al. Multi-scale reaction waves simulation

Page 11: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

ExamplesKPP or Fischer equationBelousov-Zhabotinsky system of equationsCompressible flame equations with complex chemistryIn both cases : Low diffusion (ε∆)

Descombes et al. Multi-scale reaction waves simulation

Page 12: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 13: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Strategies

Resolving the large scale spectrum coupled

Explicit methods in time (high order in space)Fully implicit methods with adaptative time steppingMethod of lines coupled to a stiff ODE solverSemi-implicit methods (IMEX, source/diffusion explicit intime)

The computational cost and memory requirement havesuggested the study of alternative methods : decoupling

Reduction of chemistry (large litterature)Operator Splitting techniques

Descombes et al. Multi-scale reaction waves simulation

Page 14: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 15: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Operator splitting techniques

Operator splitting : separate convection-diffusion and chemistry

High order methods existAllow the use of dedicated solver for each stepYield lower storage and optimization capability

Descombes et al. Multi-scale reaction waves simulation

Page 16: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting - I

Reaction-diffusion system to be solved (t : time interval)

U(t) = T tU0

∂tU −∆U = Ω(U)

U(0) = U0

Two elementary “blocks”.

V (t) = X tV0

∂tV −∆V = 0

V (0) = V0

W (t) = Y tW0

∂tW = Ω(W )

W (0) = W0

Descombes et al. Multi-scale reaction waves simulation

Page 17: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting II

First order methods :

Lie Formulae.

Lt1 U0 = X t Y t U0 Lt

1 U0 − T t U0 = O(t2),

Lt2 U0 = Y t X t U0 Lt

2 U0 − T t U0 = O(t2),

Descombes et al. Multi-scale reaction waves simulation

Page 18: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting II

First order methods :

Lie Formulae.

Lt1 U0 = X t Y t U0 Lt

1 U0 − T t U0 = O(t2),

Lt2 U0 = Y t X t U0 Lt

2 U0 − T t U0 = O(t2),

Descombes et al. Multi-scale reaction waves simulation

Page 19: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting III

Second order methods :

Strang Formulae.

St1 U0 = Y t/2 X t Y t/2 U0 St

1 U0 − T t U0 = O(t3),

St2 U0 = X t/2 Y t X t/2 U0 St

2 U0 − T t U0 = O(t3),

Higher order...

Descombes et al. Multi-scale reaction waves simulation

Page 20: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting III

Second order methods :

Strang Formulae.

St1 U0 = Y t/2 X t Y t/2 U0 St

1 U0 − T t U0 = O(t3),

St2 U0 = X t/2 Y t X t/2 U0 St

2 U0 − T t U0 = O(t3),

Higher order...

Descombes et al. Multi-scale reaction waves simulation

Page 21: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Basis of operator splitting III

Second order methods :

Strang Formulae.

St1 U0 = Y t/2 X t Y t/2 U0 St

1 U0 − T t U0 = O(t3),

St2 U0 = X t/2 Y t X t/2 U0 St

2 U0 − T t U0 = O(t3),

Higher order...

Descombes et al. Multi-scale reaction waves simulation

Page 22: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Error estimate -> Lie formalism. For an ODE y = f1(y), wedenote by ϕt

1 the exact solution, we introduce the differentialoperator (Lie derivative)

D1 =∑

j

f1,j∂

∂yj.

For a smooth function from Rn to Rn, we have

ddt

F(ϕt

1(y0))

= F ′ (ϕt1(y0)

)f1

(ϕt

1(y0))

= (D1F )(ϕt

1(y0))

Descombes et al. Multi-scale reaction waves simulation

Page 23: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

By iterations, the Taylor’s expansion of F(ϕt

1(y0))

in t = 0 gives(formally)

F(ϕt

1(y0))

=∑k≥0

tk

k !

(Dk

1F)

(y0) = etD1F (y0).

With F =Id, we obtain

ϕt1(y0) = etD1Id(y0).

Descombes et al. Multi-scale reaction waves simulation

Page 24: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Moreover, if we introduce a second flow ϕt2, we have :(

ϕt2ϕ

t1)(y0) = etD1etD2Id(y0).

Descombes et al. Multi-scale reaction waves simulation

Page 25: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Then if we denote by ϕt3 the exact solution of y = (f1 + f2)(y),

we have the following relation :

ϕt3(y0)−

(ϕt

2ϕt1)(y0) = et(D1+D2)Id(y0)− etD1etD2Id(y0),

we then work with linear operators ! For example, for two linearoperators A et B, we have

et(A+B) − etAetB =t2

2[A,B] + O(t3),

this yields,

ϕt3(y0)−

(ϕt

2ϕt1)(y0) =

t2

2[D1,D2]Id(y0) + O(t3),

Descombes et al. Multi-scale reaction waves simulation

Page 26: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Then if we denote by ϕt3 the exact solution of y = (f1 + f2)(y),

we have the following relation :

ϕt3(y0)−

(ϕt

2ϕt1)(y0) = et(D1+D2)Id(y0)− etD1etD2Id(y0),

we then work with linear operators ! For example, for two linearoperators A et B, we have

et(A+B) − etAetB =t2

2[A,B] + O(t3),

this yields,

ϕt3(y0)−

(ϕt

2ϕt1)(y0) =

t2

2[D1,D2]Id(y0) + O(t3),

Descombes et al. Multi-scale reaction waves simulation

Page 27: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

ϕt3(y0)−

(ϕt

2ϕt1)(y0) =

t2

2[D1,D2]Id(y0) + O(t3),

and [D1,D2] is now a Lie bracket...

[D1,D2] =∑

i

∑j

(∂f1,i

∂yjf2,j −

∂f2,i

∂yjf1,j

) ∂

∂yi

We are not limited to the finite dimension...D1 =∑

j

f1,j∂

∂yj

Descombes et al. Multi-scale reaction waves simulation

Page 28: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

ϕt3(y0)−

(ϕt

2ϕt1)(y0) =

t2

2[D1,D2]Id(y0) + O(t3),

and [D1,D2] is now a Lie bracket...

[D1,D2] =∑

i

∑j

(∂f1,i

∂yjf2,j −

∂f2,i

∂yjf1,j

) ∂

∂yi

We are not limited to the finite dimension...D1 =∑

j

f1,j∂

∂yj

Descombes et al. Multi-scale reaction waves simulation

Page 29: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Application to Lie et Strang formulae denoting by F the reactionterm for a scalar equation.

Ttu0 − YtXtu0 =t2

2F”(u0)(∂xu0)

2 + O(t3),

Ttu0 − Yt/2XtYt/2u0 =

t3

24

(2F(4)(u0)(∂xu0)

4 + 8F(3)(u0)(∂xu0)2(∂xxu0) + 4F”(u0)(∂xxu0)

2)

− t3

24

((F(u0)F(3)(u0) + F”(u0)F′(u0)

)(∂xu0)

2)

+ O(t4)

Descombes et al. Multi-scale reaction waves simulation

Page 30: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Error estimate

Application to Lie et Strang formulae denoting by F the reactionterm for a scalar equation.

Ttu0 − YtXtu0 =t2

2F”(u0)(∂xu0)

2 + O(t3),

Ttu0 − Yt/2XtYt/2u0 =

t3

24

(2F(4)(u0)(∂xu0)

4 + 8F(3)(u0)(∂xu0)2(∂xxu0) + 4F”(u0)(∂xxu0)

2)

− t3

24

((F(u0)F(3)(u0) + F”(u0)F′(u0)

)(∂xu0)

2)

+ O(t4)

Descombes et al. Multi-scale reaction waves simulation

Page 31: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Stiffness comes into play

Detected by the beginning of 90’(Hairer Wanner 91, D’Angelo Larrouturou 95)

Numerical analysis of linear model ODEs(Verwer Sportisse 00)

Various origins of stiffnessLarge spectrum of temp. scales in chemical sourceLarge spatial gradients of the solutions

Descombes et al. Multi-scale reaction waves simulation

Page 32: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Stiffness comes into play

Detected by the beginning of 90’(Hairer Wanner 91, D’Angelo Larrouturou 95)

Numerical analysis of linear model ODEs(Verwer Sportisse 00)

Various origins of stiffnessLarge spectrum of temp. scales in chemical sourceLarge spatial gradients of the solutions

Descombes et al. Multi-scale reaction waves simulation

Page 33: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Large spectrum of temporal scales

A “model” problem for the fast scales for Uε = (uε, vε)t∂tuε − ∂x · (Bu(uε, vε) ∂xUε) = f(uε, vε), x ∈ Rd

∂tvε − ∂x · (Bv(uε, vε) ∂xUε) =g(uε, vε)

ε, x ∈ Rd

The entropic structure of the RD system of equations⇒Dynamics on the partial equilibrium manifold

∂tu− ∂x ·(

Bu(u, h(u)) ∂x

(u

h(u)

))= f(u, h(u))

Order reduction due to fast scalesDiag. diffusion : Lie RD order 0 fast variable onlyDiag. diffusion : Strang DRD order 0 fast variable onlyNon-diag. diffusion : Lie DR and RD order 0Non-diag. diffusion : Strang RDR order 1, DRD order 0Descombes et al. Multi-scale reaction waves simulation

Page 34: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Large spectrum of temporal scales

A “model” problem for the fast scales for Uε = (uε, vε)t∂tuε − ∂x · (Bu(uε, vε) ∂xUε) = f(uε, vε), x ∈ Rd

∂tvε − ∂x · (Bv(uε, vε) ∂xUε) =g(uε, vε)

ε, x ∈ Rd

The entropic structure of the RD system of equations⇒Dynamics on the partial equilibrium manifold

∂tu− ∂x ·(

Bu(u, h(u)) ∂x

(u

h(u)

))= f(u, h(u))

Order reduction due to fast scalesDiag. diffusion : Lie RD order 0 fast variable onlyDiag. diffusion : Strang DRD order 0 fast variable onlyNon-diag. diffusion : Lie DR and RD order 0Non-diag. diffusion : Strang RDR order 1, DRD order 0Descombes et al. Multi-scale reaction waves simulation

Page 35: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Large spectrum of temporal scales

A “model” problem for the fast scales for Uε = (uε, vε)t∂tuε − ∂x · (Bu(uε, vε) ∂xUε) = f(uε, vε), x ∈ Rd

∂tvε − ∂x · (Bv(uε, vε) ∂xUε) =g(uε, vε)

ε, x ∈ Rd

The entropic structure of the RD system of equations⇒Dynamics on the partial equilibrium manifold

∂tu− ∂x ·(

Bu(u, h(u)) ∂x

(u

h(u)

))= f(u, h(u))

Order reduction due to fast scalesDiag. diffusion : Lie RD order 0 fast variable onlyDiag. diffusion : Strang DRD order 0 fast variable onlyNon-diag. diffusion : Lie DR and RD order 0Non-diag. diffusion : Strang RDR order 1, DRD order 0Descombes et al. Multi-scale reaction waves simulation

Page 36: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

Large spectrum of temporal scales

A “model” problem for the fast scales for Uε = (uε, vε)t∂tuε − ∂x · (Bu(uε, vε) ∂xUε) = f(uε, vε), x ∈ Rd

∂tvε − ∂x · (Bv(uε, vε) ∂xUε) =g(uε, vε)

ε, x ∈ Rd

The entropic structure of the RD system of equations⇒Dynamics on the partial equilibrium manifold

∂tu− ∂x ·(

Bu(u, h(u)) ∂x

(u

h(u)

))= f(u, h(u))

Order reduction due to fast scalesDiag. diffusion : Lie RD order 0 fast variable onlyDiag. diffusion : Strang DRD order 0 fast variable onlyNon-diag. diffusion : Lie DR and RD order 0Non-diag. diffusion : Strang RDR order 1, DRD order 0Descombes et al. Multi-scale reaction waves simulation

Page 37: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

High spatial gradients

Initial data with high gradient (L2 norm)

High constant in the error estimate O(t2) = C(||U0||H1) t2Regularizing effect of diffusionExample of error estimate for DR

|Lt1 − T t | < C(||U0||L2)t3/2

various asymptotics with a threshold time stepKey issue from a numerical point of view

Descombes et al. Multi-scale reaction waves simulation

Page 38: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

High spatial gradients

Initial data with high gradient (L2 norm)High constant in the error estimate O(t2) = C(||U0||H1) t2

Regularizing effect of diffusionExample of error estimate for DR

|Lt1 − T t | < C(||U0||L2)t3/2

various asymptotics with a threshold time stepKey issue from a numerical point of view

Descombes et al. Multi-scale reaction waves simulation

Page 39: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Unsteady reactive phenomenaNumerical StrategiesSplitting

High spatial gradients

Initial data with high gradient (L2 norm)High constant in the error estimate O(t2) = C(||U0||H1) t2

Regularizing effect of diffusionExample of error estimate for DR

|Lt1 − T t | < C(||U0||L2)t3/2

various asymptotics with a threshold time stepKey issue from a numerical point of view

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Stability + Accuracy

Considering:

y ′ = λy =⇒ yn+1 = R(z)yn z = hλ

We are particularly looking for:

A-stable methods

High order methods

L-stable methods

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implicit Runge Kutta Methods

Based on Ehle’s Methods of type II: (RadauIIA)

Order: p = 2s − 1 (s: stage number)A-stable

L-stable

RADAU5(Hairer & Wanner Springer-Verlag 91)

Based on RadauIIA with s = 3 and p = 5

Simplified Newton Method =⇒ Linear Algebra tools

Adaptative time integration step

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Explicit Runge-Kutta methods

We want to solve the discrete heat equation

u = Au,

with an explicit s-stage Runge-Kutta method.

Because of the properties of the matrix A, we need to find astable Runge-Kutta method for the simple problem

u = λu,

with λ real, negative and as big as possible...

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

ROCK4

(Abdulle SIAM J. Sci. Comput. 02)

Extended Stability Domain (along R−) by increasing thenumber of stages

Order 4 - Stability ×s2.

Adaptative time integration step

Explicit Methods =⇒ NO Linear Algebra problems

Low Memory Demand

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Explicit/Implicit Operator Splitting

Numerical Strategy:

∂tU − ε∆U︸ ︷︷ ︸ROCK4

= Ω(U)︸ ︷︷ ︸RADAU5

Reduction in Computational Time

Reduction in Memory Demand

Same previous accuracy established by Splitting Scheme

Highly parallelizable - Diffusion - Reaction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Background

Consider the general nonlinear system of ODEs:

u′(t) = f (u(t))u(0) = u0

on t ∈ (0,T ) where f : RM → RM and u : R→ RM .

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Decomposition of the Time Direction

We decompose the time domain Ω = (0,T ) into N timesubdomains Ωn = (Tn,Tn+1) and consider forn = 0,1, . . . ,N − 1:

u′n(t) = f (un(t))

un(Tn) = Un

on t ∈ (Tn,Tn+1).

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Parareal Algorithm

( Lions et al. C. R. Acad. Sci. Paris Sér. I Math. 01)

Combination of two solvers

Coarse Solver =⇒ fast (sequential calculation)Fine Solver =⇒ slow (parallel calculation)

Convergence from a coarse approximation to the detaileddynamicsIterative Method

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Parareal Algorithm

The parareal algorithm is based on two propagation operators :G∆Tn(U) and F∆Tn(U), that provide respectively a coarse andan accurate approximation of φ∆Tn(U). In this way, thealgorithm starts with an initial approximation U0

n given forexample by the sequential computation

U00 = u0, U0

n = G∆Tn−1(U0n−1) for n = 1, . . . ,N,

and then performs for i = 1, . . . , iconv the correction iterations

Ui0 = u0, Ui

n = F∆Tn−1(Ui−1n−1) + G∆Tn−1(Ui

n−1)− G∆Tn−1(Ui−1n−1)

forn = 1, . . . ,N.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Parareal Algorithm

Based on the works of Chartier, the time decompositionmethod can be also interpreted as a multiple shooting method.In fact, considering U = (U0, . . . ,UN)T as the unknowns, thesystem can be written as

F(U) =

U0 − u0

U1 − φ∆T0(U0)...

UN − φ∆TN−1(UN−1)

= 0.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Parareal Algorithm

Solving this system with Newton’s method, leads after a shortcalculation to

Ui0 = u0, Ui

n = φ∆Tn−1(Ui−1n−1)+

∂φ∆Tn−1(Ui−1n−1)

∂Ui−1n−1

(Ui

n−1 − Ui−1n−1

)

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 54: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

“Toy” Model

Belousov-Zhabotinsky system of equations

∂a∂τ− Da∆a =

(−qa− ab + fc),

∂b∂τ− Db∆b =

(qa− ab + b(1− b)) ,

∂c∂τ− Dc∆c = b − c,

ε = 10−2 µ = 10−5 f = 1,6 q = 2.10−3

Da = 2,5.10−3 Db = 2,5.10−3 Dc = 1,5.10−3

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

“Toy” Model

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

“Toy” Model - Some results

Grid 129× 129 257× 257Coarse solver RDR Strang Rock4 RDR Strang Rock4

Nproc 64Nproc/Nite 16 32 16 32Tfine/Tpara 2.16 3.21 2.02 2.88

Table: Computation time ratios, 2D BZ

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Conclusions

Convergence rate diminished due to Stiff phenomena

Parallel speedup is possible, but the speedup is modest

Appropriate Coarse Solvers −→ Cheap Stiff Integrators

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Multiresolution

(Cohen et al. Mathematics of Computation 01)Principles of the MR:

Represent a set of function data as values on a coarsergrid plus a series of differences at different levels of nestedgrids.The information at consecutive scale levels are related byinter-level transformations: projection and predictionoperators.The wavelet coefficients are defined as prediction errors,and they retain the detail information when going from acoarse to a finer grid.

Main idea: use the decay of the wavelet coefficients to obtaininformation on local regularity of the solution.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Multiresolution Transformation

There is a one-to-one correspondence

Uj ←→ (Uj−1,Dj),

which can be implemented using the operators P jj−1 and P j−1

j .

By iteration of this decomposition, we obtain a multiscalerepresentation of UJ in terms of MJ = (U0,D1,D2, · · · ,DJ).Using the local structure of the projection and predictionoperators, we can implement the multiscale transformation

M : UJ 7−→ MJ .

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Compression

Given a set Λ ⊂ ∇J of indices λ, we define a truncationoperator TΛ, that leaves unchanged the component dλ if λ ∈ Λand replaces it by 0, otherwise.

In practice, we are typically interested in sets Λ obtained bythresholding: given a set of level-dependent threshold(ε0, ε1, · · · , εJ), we set

Λ = Λ(ε0, ε1, · · · , εJ) := λs.t .|dλ| ≥ ε|λ|.

Applying TΛ on the multiscale decomposition of UJ amounts to

building an approximation AΛUJ , where the operator AΛ isgiven by

AΛ := M−1TΛM.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Time-Space Numerical Strategy

Refinement Precautionary measure to account for possibletranslation or presence of finer scales in thesolution.

Time Evolution Explicit/Implicit Strang RDR Operator SplittingMethod.

Thresholding Wavelet Thresholding Operation:

εj = 2d2 (j−J)ε, j ∈ [0, J],

in order to ensure a thresholding error ofprescribed order ε (d = spatial dimension).

If S∆t denotes the Strang splitting time integration operator

Un+1 = S∆t(M−1RTΛnεMUn)

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Data Structure : Graded Tree

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Time Integration : Phantoms

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

Page 69: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Projection

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

Page 77: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

Page 78: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Multiscale Transformation : Prediction

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Thresholding & Refinement

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Implementing Configuration

Thresholding & Refinement

Descombes et al. Multi-scale reaction waves simulation

Page 81: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Outline

1 Context and MotivationUnsteady reactive phenomenaTime integration numerical strategiesOperator splitting and stiffness

2 Algorithms for multi-scale reaction waves simulationSuitable Stiff Integrators - ParallelizationParallelization of the Time DirectionOne Illustrating ExampleSpace Adaptive Numerical MethodAdaptive Time-Space Numerical MethodSome illustrating examples

3 Conclusions

Descombes et al. Multi-scale reaction waves simulation

Page 82: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

BZ Model

Belousov-Zhabotinsky system of equations

∂a∂τ− Da∆a =

(−qa− ab + fc),

∂b∂τ− Db∆b =

(qa− ab + b(1− b)) ,

∂c∂τ− Dc∆c = b − c,

ε = 10−2 µ = 10−5 f = 1,6 q = 2.10−3

Da = 2,5.10−3 Db = 2,5.10−3 Dc = 1,5.10−3

Descombes et al. Multi-scale reaction waves simulation

Page 83: New strategies for multi-scale reaction wave : splitting ... · Castellon September 2010 Descombes et al. Multi-scale reaction waves simulation. ... Multi-scale Simulation Algorithms

Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

“Toy” Model

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

2D Configuration

Time Domain : T = [0,4]

Spatial Domain : Ω = [0,1]× [0,1]

Integration Time Step : ∆t = 4/1024Tolerances of Time Integrators: tol = 1.10−5

Finest Grid Level : J = 10Number of cells at Grid J: 2d×J = 1048576 = 1024× 1024

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

L2 Error

‖uJqe(t)− uMR(t)‖L2︸ ︷︷ ︸

Total Error

≤ ‖uJqe(t)− uJ

split(t)‖L2︸ ︷︷ ︸Splitting Error

+ ‖uJsplit(t)− uMR(t)‖L2︸ ︷︷ ︸

MR Error

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 1.41%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 2.96%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 3.90%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 4.69%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 5.77%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

3D Configuration

Time Domain : T = [0,2]

Spatial Domain : Ω = [0,1]× [0,1]× [0,1]

Integration Time Step : ∆t = 2/256Tolerances of Time Integrators: tol = 1.10−5

Finest Grid Level : J = 9Number of cells at Grid J:2d×J = 134217728 = 512× 512× 512

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

3D Configuration

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 4.46%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 10.38%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 17.00%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 12.97%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 12.95%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Memory requirements

Radau5 −→ L1 = 4×W1 ×W1 + 12×W1 + 20

Rock4 −→ L2 = 8×W2

W = 3× 512× 512× 512 ≈ 4.03× 108 −→ 24 Gb

W1 W2 L = L1 + L2

Quasi-exact W 0 6.5× 1017 −→ 36 Eb

Splitting 3 W 3.2× 109 −→ 191 Gb

MR/Splitting 1.10−1 3 0.13W 4.2× 108 −→ 25 Gb

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Memory requirements

Radau5 −→ L1 = 4×W1 ×W1 + 12×W1 + 20

Rock4 −→ L2 = 8×W2

W = 3× 512× 512× 512 ≈ 4.03× 108 −→ 24 Gb

W1 W2 L = L1 + L2

Quasi-exact W 0 6.5× 1017 −→ 36 Eb

Splitting 3 W 3.2× 109 −→ 191 Gb

MR/Splitting 1.10−1 3 0.13W 4.2× 108 −→ 25 Gb

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Memory requirements

Radau5 −→ L1 = 4×W1 ×W1 + 12×W1 + 20

Rock4 −→ L2 = 8×W2

W = 3× 512× 512× 512 ≈ 4.03× 108 −→ 24 Gb

W1 W2 L = L1 + L2

Quasi-exact W 0 6.5× 1017 −→ 36 Eb

Splitting 3 W 3.2× 109 −→ 191 Gb

MR/Splitting 1.10−1 3 0.13W 4.2× 108 −→ 25 Gb

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

AVC Model - Work in progress - 0-d model

System of 19 ODEs.Unknowns :

ions: (Na+, K +, Ca2+, Cl−, glu−) inside the neurons,glial cells and extracell space,fn, fa,Vn et Va, potentials inside the neurons and glial cells.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

In 3D, system of reaction-diffusion

diffusion of ions in the astrocytes and in the extracellspace,no diffusion of ions in neurons,no diffusion for fn, fa, Vn et Va.

System of reaction-diffusion:

dui

dt− εi ∆ ui = Fi(u1, ...,u19).

Homogeneous Neumann boundary conditions.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Configuration

Time Domain : T = [0,3600]

Spatial Domain : Ω = [0,50000]× [0,50000]

Integration Time Step : ∆t = 3600/360 = 10Tolerances of Time Integrators: tol = 1.10−5

Finest Grid Level : J = 8Number of cells at Grid J: 2d×J = 65536 = 256× 256

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 1.25%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 7.54%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 16.59%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 28.52%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Adaptive Grid

Compression −→ 35.45%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Suitable Stiff Integrators - ParallelizationPararealOne Illustrating ExampleAdaptive MultiresolutionAdaptive Time-Space StrategySome illustrating examples

Fine Grid

Compression −→ 100%

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Conclusions and perspectives

Convergence rate diminished due to Stiff phenomena

Parallel speedup is possible, but the speedup is moremodest than in space

Reduction of the size of the system with adaptativemuliresolution

Work in progressDetailed description of “waves”Complex chemistry in a RD configuration−→ detailed analysis of flame propagationMulti-dimensional configurations (Brain in 3D)

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Funds

ANR CIS PITAC, 2006-2010. Coordinator Y. MadayANR Blanche SECHELLES, 2009-2013. CoordinatorS. DescombesPEPS from CNRS, 2007-2008. Coordinators F. Laurentand A. BourdonPEPS from CNRS MIPAC, 2009-2010. CoordinatorV. Louvet

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

References I

Hairer, E. and Wanner, G.Solving ordinary differential equations II Stiff anddifferential-algebraic problemsSpringer-Verlag, Berlin, 1991.

Abdulle, A.Fourth order Chebyshev methods with recurrence relationSIAM J. Sci. Comput., 23, pp. 2041-2054, 2002.

A. Cohen, S.M. Kaber, S. Müller and M. PostelFully Adaptive Multiresolution Finite Volume Schemes forConservation Laws.Mathematics of Computation, 72, pp. 183-225, 2001.

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

References II

S. Descombes, T. Dumont and M. MassotOperator splitting for nonlinear reaction-diffusion systems with anentropic structure : singular perturbation, order reduction andapplication to spiral wavesProceeding of the Workshop “Patterns and waves : theoryand applications”, Saint-Petersbourg (2003)

S. Descombes and M. MassotOperator splitting for nonlinear reaction-diffusion systems with anentropic structure : singular perturbation and order reductionNumerische Mathematik (2004)

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

References III

S. Descombes, T. Dumont, V. Louvet and M. MassotOn the local and global errors of splitting approximations ofreaction-diffusion equations with high spatial gradientsInternational Journal of Computer Mathematics (2007)

S. Descombes, T. Dumont, V. Louvet, M. Massot, F. Laurentand J. BeaulaurierOperator splitting techniques for multi-scale reacting waves andapplication to Low Mach number flames with complex chemistry:Theoretical and numerical aspects.Submitted to SIAM, available on HAL (2010)

Descombes et al. Multi-scale reaction waves simulation

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Conclusions

References IV

T. Dumont, M. Duarte, S. Descombes, M.A. Dronne, M.Massot and V. LouvetOptimal numerical strategy for human stroke simulation incomplex 3D geometry of the brain.Submitted to Bulletin of Mathematical Biology, available onHAL (2010)

M. Duarte, M. Massot, S. Descombes, C. Tenaud, T.Dumont, V. Louvet and F. LaurentNew resolution strategy for multi-scale reaction waves using timeoperator splitting, space adaptive multiresolution and dedicatedhigh order implicit/explicit time integrators.

Descombes et al. Multi-scale reaction waves simulation

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

References V

Submitted to Journal of Computational Physics, availableon HAL (2010)

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Wavelet Representation

In the case where P j−1j is linear, i.e.,

uµ :=∑

γ

cµ,γuγ ,

using the wavelet terminology, we can write

uγ := 〈u, ϕγ〉,where the dual scaling function ϕγ is simply

ϕγ := |Ωγ |−1χΩγ ,

and

dµ := uµ − uµ = 〈u, ϕµ〉 −∑

γ

cµ,γ〈u, ϕγ〉 = 〈u, ψµ〉.

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Context and MotivationMulti-scale Simulation Algorithms

Conclusions

Wavelet Representation

The dual wavelet ψµ is given by

ψµ := ϕµ −∑

γ

cµ,γϕγ .

To describe in a simple way the multiresolution vector, wedefine ∇J :=

⋃Jj=0∇j with ∇0 := S0 and write

MJ = (dλ)λ∈∇J = (〈u, ψλ〉)λ∈∇J

where we have set dλ = uλ and ψλ = ϕλ if λ ∈ ∇0.

Descombes et al. Multi-scale reaction waves simulation