Lecture 1 A Prime on Uncertainty Quantification

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22 - 25 de agosto de 2017. Ilha Solteira - SP, Brasil c. A. Cunha Jr (UERJ). Modeling and Quantification of Uncertainties in Physical Systems. 1 / 31 ...
Lecture 1 A Prime on Uncertainty Quantification Americo Barbosa da Cunha Junior Universidade do Estado do Rio de Janeiro (UERJ) NUMERICO – Nucleus of Modeling and Experimentation with Computers numerico.ime.uerj.br [email protected] www.americocunha.org

UNESP Ilha Solteira 22 - 25 de agosto de 2017 Ilha Solteira - SP, Brasil c A. Cunha Jr (UERJ)

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Predictive Science

c A. Cunha Jr (UERJ)

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Four Paradigms for Science

1

Experimental Science thousand years ago empirical observation/description of natural phenomena

2

Theoretical Science last few hundred years generalizations via models/mathematical equations

3

Computational Science last few decades exploration of complex phenomena via computers

4

Data-driven Science today based on big data sets from several sources information extracted via state-of-art statistical methods T. Hey and S. Tansley and K. Tolle (Editors), The Fourth Paradigm: Data-Intensive Scientific Discovery, Microsoft Research, 2009.

c A. Cunha Jr (UERJ)

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ally based predictions of physical reality to make informed decisions. Scientifically based predictions are simply foreocesses based on the methods of science: scientific theories (assertions about the underlying reality that brings about a s (knowledge received through the senses or the use of instruments).* d observation—the fundamental pillars of science—can be cast as mathematical models: mathematical constructs that t knowledge of the system in a usable form. Mathematical models are thus abstractions of physical reality. Fundamental en used successfully for millennia. However, mathematical models generally involve parameters that must be “tuned” nts the particular system or phenomenon about which predictions are to be made. These are the moduli, coefficients, nd initial data, etc., that another within a class cted to characterize the rtunately, these model known with great precierial to material, specicase, or they may not generally involve large ved only with sufficient same time, experimenare often fraught with to imperfections in the impossibility of acquirto the problem at hand. of the greatest triumphs ogy, makes possible the of enormous complexn of computer modeling ispensable pillar of sciFigure 1. Imperfect computational modeling: Imperfections in the mathematical models, . Mathematical models incomplete observational data, observations delivered by imperfect instruments, and corrupeate the computational tion of the model itself in the discretization needed for computation all lead to imperfect paths enable to solution via to knowledge. Reproduced from J.T. Oden, “A Brief View of V & V & UQ,” a presentation to the Board on Mathematical Sciences and Their Applications, National Research Council, introduces more errors. T. Oden, Computer October 2009. Predictions with Quantified Uncertainty, Part I. SIAM News, v. 43, 2010. nd uncertainties infect * Picture from1). this reference ased predictions (see Figure imperfections? is hereJrthat old ideas—from philosopher Karland Popper (1902–1994) theologian and mathematician c A. It

Cunha (UERJ) Modeling Quantification ofand Uncertainties in Physical Systems

Computational Predictive Science

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Computational Prediction: the engineer’s perspective

designed system manufacturing process (variabilities)

mathematical modeling (model uncertainty)

real system real input

(real parameters)

real response

model input + model parameters

computational model

model response

(data uncertainty) (uncertain system)

C. Soize, A comprehensive overview of a non-parametric probabilistic approach of model uncertainties for predictive models in structural dynamics. Journal of Sound and Vibration, 288: 623–652, 2005. c A. Cunha Jr (UERJ)

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Model vs Reality Reality is too complex to be understood in every detail Reality is partially understood through models Models are idealizations of reality

Model 6= Reality ”All models are wrong but some are useful” George E. P. Box

Models must capture main features of reality

Model = Caricature of Reality

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Model vs Reality Reality is too complex to be understood in every detail Reality is partially understood through models Models are idealizations of reality

Model 6= Reality ”All models are wrong but some are useful” George E. P. Box

Models must capture main features of reality

Model = Caricature of Reality

model c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Model vs Reality Reality is too complex to be understood in every detail Reality is partially understood through models Models are idealizations of reality

Model 6= Reality ”All models are wrong but some are useful” George E. P. Box

Models must capture main features of reality

Model = Caricature of Reality

model c A. Cunha Jr (UERJ)

reality Modeling and Quantification of Uncertainties in Physical Systems

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For every reality several models are possible

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For every reality several models are possible Albert Einstein

* Pictures from Google Images. c A. Cunha Jr (UERJ)

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For every reality several models are possible Albert Einstein

* Pictures from Google Images. c A. Cunha Jr (UERJ)

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For every reality several models are possible Albert Einstein

Prof. Samuel da Silva (UNESP Ilha Solteira)

* Pictures from Google Images. c A. Cunha Jr (UERJ)

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For every reality several models are possible Albert Einstein

Prof. Samuel da Silva (UNESP Ilha Solteira)

* Pictures from Google Images. c A. Cunha Jr (UERJ)

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For every reality several models are possible Albert Einstein

Prof. Samuel da Silva (UNESP Ilha Solteira)

Models with different levels of fidelity can be constructed * Pictures from Google Images. c A. Cunha Jr (UERJ)

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Construction of a predictive model It is usually a three-step task: 1st step: physical modeling postulate hypotheses about system 2nd step: mathematical modeling translate hypotheses into equations 3rd step: computational modeling discretization of model equations implementation into a computer code Hypotheses may be translate into equations via: physical laws phenomenological relationships ad-hoc considerations data-driven information c A. Cunha Jr (UERJ)

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Model example 1: vehicle dynamics Real system

* Pictures from (i) Peugeot website; (ii) Google Images; (iii) C.Soize. c A. Cunha Jr (UERJ)

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Model example 1: vehicle dynamics Simple model Real system

m z¨(t)+c z(t)+k ˙ z(t) = F sin(ω t)

* Pictures from (i) Peugeot website; (ii) Google Images; (iii) C.Soize. c A. Cunha Jr (UERJ)

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Model example 1: vehicle dynamics 16

A - Nominal and stochastic computational elastoac

Complex model

Real system

Nominal model - Structure: 978,733 DOF of displacement (left fi - Acoustic cavity: 8,139 DOF of pressure (right Reduced nominal model - Structure : 1722 elastic modes - Acoustic cavity: 57 acoustic modes T Stochastic reduced model constructed with the nonparametric of both system parameters uncertainties and model uncertain T cavity and vib - Uncertainties: structure, acoustic

ρ¨ u + c u˙ = ∇ · σ σ = σ

2  = ∇u + ∇u σ = C : Uncertainties and Stochastic C. SOIZE, Universit´ e Paris-Est + b.c./i.c.

* Pictures from (i) Peugeot website; (ii) Google Images; (iii) C.Soize. c A. Cunha Jr (UERJ)

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Model example 2: epidemiological forecast βhIv

Sh

αh

Eh

γ

Ih

Rh

Human Population

δ

Sv

(βvIh)1N

Ev

αv

δ

Iv

δ

δ

Vector Population

dSh dt dEh dt dIh dt

= −βh Sh Iv

= βh Sh Iv − αh Eh

dSv

dEv dt

= αh Eh − γ Ih

dIv dt

dRh dt

= γ Ih

+ initial conditions

= δ − βv Sv

dt

dC dt

= βv Sv

Ih N

Ih N

− δ Sv

− (δ + αv ) Ev

= αv Ev − δ Iv

= αh Eh

E. Dantas, M. Tosin and A. Cunha Jr, Calibration of a SEIR–SEI epidemic model to describe Zika virus outbreak in Brazil, 2017 (under review). c A. Cunha Jr (UERJ)

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Uncertainty Quantification

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Uncertainty Quantification (UQ) What is Uncertainty Quantification? Uncertainty quantification (UQ) is multidisciplinar area involving engineering, mathematics, and computer science. It deals with quantitative characterization and reduction of uncertainties in applications. Why Uncertainty Quantification? Decision Making Some kind of certification is essential for high-risk decisions Model Validation Verify model limitations is necessary for accurate predictions Robust Design/Optimization Devices with low sensitivity to variations are often required c A. Cunha Jr (UERJ)

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In a simplistic way UQ aims to:

3

simulation

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

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In a simplistic way UQ aims to:

3

simulation experiment

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

c A. Cunha Jr (UERJ)

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In a simplistic way UQ aims to:

3

simulation experiment

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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In a simplistic way UQ aims to:

3

simulation experiment confidence band

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

c A. Cunha Jr (UERJ)

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In a simplistic way UQ aims to: (i) add error bars to simulations 3

simulation experiment confidence band

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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In a simplistic way UQ aims to: (i) add error bars to simulations 3

simulation experiment confidence band

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

experimental

simulation

OPTIMAL

c A. Cunha Jr (UERJ)

experimental

simulation

VIOLATION

Modeling and Quantification of Uncertainties in Physical Systems

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In a simplistic way UQ aims to: (i) add error bars to simulations 3

simulation experiment confidence band

system response

2 1 0 −1 −2 −3 0

1

2

3

4

5

6

input

(ii) define a precise notion of validated model experimental

simulation

OPTIMAL

c A. Cunha Jr (UERJ)

experimental

simulation

VIOLATION

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UQ Vocabulary

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Errors vs Uncertainties errors and uncertainties in UQ 6= errors and uncertainties in metrology Uncertainties: associated to variabilities intrinsic to the system of interest and potential lack of knowledge about the physics (aleatory or epistemic) Errors: associated to the translation of a mathematical model into a computational model/code (discretization, round-off, bugs)

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Errors vs Uncertainties errors and uncertainties in UQ 6= errors and uncertainties in metrology Uncertainties: associated to variabilities intrinsic to the system of interest and potential lack of knowledge about the physics (aleatory or epistemic) Errors: associated to the translation of a mathematical model into a computational model/code (discretization, round-off, bugs) Uncertainties: physical nature

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Errors vs Uncertainties errors and uncertainties in UQ 6= errors and uncertainties in metrology Uncertainties: associated to variabilities intrinsic to the system of interest and potential lack of knowledge about the physics (aleatory or epistemic) Errors: associated to the translation of a mathematical model into a computational model/code (discretization, round-off, bugs) Uncertainties: physical nature Errors: mathematical nature G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Aleatory Uncertainties (data uncertainties)

Characteristics: induced by variabilities in real system arises naturally from observations impossible to be eliminated/reduced (irreducible) Examples: geometric dimensions material properties measurement noise etc G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Epistemic Uncertainties (model uncertainties) Characteristics: induced by lack of knowledge of physics arises from modeling hypotheses can be reduced/eliminated (reducible) Examples: geometric form boundary conditions constitutive equations turbulence models etc G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Verification and Validation (V&V)

Verification Are we solving the equation right?

Validation Are we solving the right equation?

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Verification and Validation (V&V)

Verification Are we solving the equation right? It is an exercise in mathematics. Validation Are we solving the right equation?

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Verification and Validation (V&V)

Verification Are we solving the equation right? It is an exercise in mathematics. Validation Are we solving the right equation? It is an exercise in physics.

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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An example in V&V

y

y0

c A. Cunha Jr (UERJ)

g

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An example in V&V

y

Mathematical model:

y0

g

m y¨ (t) = −m g y˙ (0) = v0 y (0) = y0

c A. Cunha Jr (UERJ)

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Verification of the equation solution Mathematical model m y¨ (t) = −m g + initial conditions

c A. Cunha Jr (UERJ)

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Verification of the equation solution Mathematical model m y¨ (t) = −m g + initial conditions Numerical (Runge-Kutta) yn+1 = yn +

hn (k1 +2 k2 +2 k3 +k4 ) 6

tn+1 = tn +hn

c A. Cunha Jr (UERJ)

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Verification of the equation solution Mathematical model m y¨ (t) = −m g

solution verification 2500

+ initial conditions

yn+1 = yn +

hn (k1 +2 k2 +2 k3 +k4 ) 6

tn+1 = tn +hn

heigth (m)

2000

Numerical (Runge-Kutta)

1500 1000 500 simulation 0 0

5

10

15

20

time

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Verification of the equation solution Mathematical model m y¨ (t) = −m g

solution verification 2500

+ initial conditions

yn+1 = yn +

hn (k1 +2 k2 +2 k3 +k4 ) 6

tn+1 = tn +hn

heigth (m)

2000

Numerical (Runge-Kutta)

1500 1000 500 simulation 0 0

Reference (analytical)

5

10

15

20

time

1 y (t) = − g t 2 + v0 t + y0 2

c A. Cunha Jr (UERJ)

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Verification of the equation solution Mathematical model m y¨ (t) = −m g

solution verification 2500

+ initial conditions

2000

yn+1

hn = yn + (k1 +2 k2 +2 k3 +k4 ) 6

heigth (m)

Numerical (Runge-Kutta)

1500 1000 500

tn+1 = tn +hn

simulation analytical 0

Reference (analytical)

0

5

10

15

20

time

1 y (t) = − g t 2 + v0 t + y0 2

c A. Cunha Jr (UERJ)

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Verification of the equation solution Mathematical model m y¨ (t) = −m g

solution verification

−12

1

+ initial conditions

yn+1

hn = yn + (k1 +2 k2 +2 k3 +k4 ) 6

0.8

absolute error

Numerical (Runge-Kutta)

x 10

0.6 0.4 0.2

tn+1 = tn +hn

0

Reference (analytical)

0

5

10

15

20

time

1 y (t) = − g t 2 + v0 t + y0 2

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Verification of the equation solution Mathematical model m y¨ (t) = −m g

solution verification

−12

1

+ initial conditions

yn+1

hn = yn + (k1 +2 k2 +2 k3 +k4 ) 6

0.8

absolute error

Numerical (Runge-Kutta)

x 10

0.6 0.4 0.2

tn+1 = tn +hn

0

Reference (analytical)

0

5

10

15

20

time

1 y (t) = − g t 2 + v0 t + y0 2 The model equation is well solved c A. Cunha Jr (UERJ)

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Validation of the model model validation 2500

Toy model: m y¨ (t) = −m g

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

toy model

c A. Cunha Jr (UERJ)

0

5

10

15

20

time

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Validation of the model model validation 2500

Toy model: m y¨ (t) = −m g

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

toy model experiment 0

5

10

15

20

time

c A. Cunha Jr (UERJ)

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Validation of the model model validation 2500

Toy model: m y¨ (t) = −m g

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

toy model experiment 0

5

10

15

20

time

The mathematical model is not representative

c A. Cunha Jr (UERJ)

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Validation of the model model validation 2500

Improved model: 2 1 m y¨ (t) = −m g + ρ A CD y˙ (t) 2

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

toy model experiment 0

5

10

15

20

time

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Validation of the model model validation 2500

Improved model: 2 1 m y¨ (t) = −m g + ρ A CD y˙ (t) 2

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

improved model toy model experiment 0

5

10

15

20

time

c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Validation of the model model validation 2500

Improved model: 2 1 m y¨ (t) = −m g + ρ A CD y˙ (t) 2

heigth (m)

2000 1500 1000

y˙ (0) = v0

500

y (0) = y0

0

improved model toy model experiment 0

5

10

15

20

time

An improved model enhance the predictions

c A. Cunha Jr (UERJ)

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Calibration of the model

Forward Problem

model parameters p

model observable φ(p)

computational model

p∗

φ1, φ2, · · · , φM

fitting parameters

field observations

Inverse Problem

* Left pictures from Introduction to stormwater modeling, Minnesota Stormwater Manual c A. Cunha Jr (UERJ)

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Calibration vs Validation

* Picture from NHI course on Travel Demand Forecasting c A. Cunha Jr (UERJ)

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Sensitivity Analysis 6= UQ Sensitivity Analysis: based on derivatives ∂ui /∂ξj measure response sensitivity to changes on a certain input characterization of input variabilities is not required (deterministic method) valid only for a fixed (nominal) set of parameters (local analysis) large sensibility =⇒ 6 large uncertainties

Uncertainty Quantification: based on propagation of uncertainties identify overall output uncertainty characterization of input variabilities is required (stochastic method) G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Computers & Uncertainties

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Computation under uncertainty

ξ

computational model

input

u = M(ξ) output

1

Data Representation: characterize inputs uncertainties

2

Uncertainty Propagation: quantify output uncertainties

3

Certification: establish acceptable levels of uncertainty

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Computation under uncertainty

data representation

ξ

computational model

input

u = M(ξ) output

1

Data Representation: characterize inputs uncertainties

2

Uncertainty Propagation: quantify output uncertainties

3

Certification: establish acceptable levels of uncertainty

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Computation under uncertainty

uncertainty propagation

ξ

computational model

input

u = M(ξ) output

1

Data Representation: characterize inputs uncertainties

2

Uncertainty Propagation: quantify output uncertainties

3

Certification: establish acceptable levels of uncertainty

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Computation under uncertainty

certification

ξ

computational model

input

u = M(ξ) output

1

Data Representation: characterize inputs uncertainties

2

Uncertainty Propagation: quantify output uncertainties

3

Certification: establish acceptable levels of uncertainty

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Computation under uncertainty

data representation

uncertainty propagation

ξ

computational model

input

certification

u = M(ξ) output

1

Data Representation: characterize inputs uncertainties

2

Uncertainty Propagation: quantify output uncertainties

3

Certification: establish acceptable levels of uncertainty

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

Modeling and Quantification of Uncertainties in Physical Systems

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Data Representation How to model/characterize uncertainties? Probabilistic approaches: Parametric probabilistic approach Nonparametric probabilistic approach

Nonprobabilistic approaches: Interval analysis Evidency theory Fuzzy logic

Uncertainty characterization must be based on available information experimental data theoretical arguments etc G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Uncertainty Propagation Given: computational model and input uncertainty Find: output uncertainty Uncertainty Propagation

computational model

input uncertainty

output uncertainty

The most complex and computationally intensive step Propagation technique depends on representation approach G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 c A. Cunha Jr (UERJ)

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Certification

Specify levels of reliability for predictions: confidence interval/band probability of events of interest boxplot etc

G. Iaccarino Quantification of Uncertainty in Flow Simulations Using Probabilistic Methods, VKI Lecture Series, Stanford University, 2008 * Pictures from Public Domain and PennState course STAT414/415 c A. Cunha Jr (UERJ)

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Key points about UQ

UQ is essential for applied tasks such as decision making, model validation, and robust design UQ is a new discipline with much theory to be developed Until today there is no consensus on UQ basic vocabulary Certification for numerical simulations is a worldwide trend

c A. Cunha Jr (UERJ)

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References A. Cunha Jr, Modeling and quantification of physical systems uncertainties in a probabilistic framework, In: S. Ekwaro-Osire; A. C. Gon¸calves; F. M. Alemayehu (Org.), Probabilistic Prognostics and Health Management of Energy Systems, Springer International Publishing, p. 127-156, 2017. http://dx.doi.org/10.1007/978-3-319-55852-3_8 R. C. Smith, Uncertainty Quantification: Theory, Implementation, and Applications, SIAM, 2013. T. J. Sulivan, Introduction to Uncertainty Quantification, Springer International Publishing, 2015. C. Soize, Uncertainty Quantification: An Accelerated Course with Advanced Applications in Computational Engineering, Springer International Publishing, 2017. C. Soize Stochastic Models of Uncertainties in Computational Mechanics, Amer Society of Civil Engineers, 2012. R. Ghanem, D. Higdon and H. Owhadi (Editors) Handbook of Uncertainty Quantification, Springer International Publishing, 2017.

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