O. P. Le Maître

Spectral stochastic uncertainty quantification in chemical systems

Uncertainty quantification (UQ) in the computational modelling of physical systems is important for scientific investigation, engineering design, and model validation. We have implemented an ‘intrusive’ UQ technique in which (1) model parameters and field variables are modelled as stochastic quantities, and are represented using polynomial chaos (PC) expansions in terms of Hermite polynomial functions of Gaussian random variables, and (2) the deterministic model equations are reformulated using Galerkin projection into a set of equations for the time evolution of the field variable PC mode strengths. The mode strengths relate specific parametric uncertainties to their effects on model outputs. In this work, the intrusive reformulation is applied to homogeneous ignition using a detailed chemistry model through the development of a reformulated pseudospectral chemical source term. We present results analysing the growth of uncertainty during the ignition process. We also discuss numerical issues pertaining to the accurate representation of uncertainty with truncated PC expansions, and ensuing stability of the time integration of the chemical system.

Intrusive Galerkin methods with upwinding for uncertain nonlinear hyperbolic systems

This paper deals with stochastic spectral methods for uncertainty propagation and quantification in nonlinear hyperbolic systems of conservation laws. We consider problems with parametric uncertainty in initial conditions and model coefficients, whose solutions exhibit discontinuities in the spatial as well as in the stochastic variables. The stochastic spectral method relies on multi-resolution schemes where the stochastic domain is discretized using tensor-product stochastic elements supporting local polynomial bases. A Galerkin projection is used to derive a system of deterministic equations for the stochastic modes of the solution. Hyperbolicity of the resulting Galerkin system is analyzed. A finite volume scheme with a Roe-type solver is used for discretization of the spatial and time variables. An original technique is introduced for the fast evaluation of approximate upwind matrices, which is particularly well adapted to local polynomial bases. Efficiency and robustness of the overall method are assessed on the Burgers and Euler equations with shocks.

Roe solver with entropy corrector for uncertain hyperbolic systems

This paper deals with intrusive Galerkin projection methods with a Roe-type solver for treating uncertain hyperbolic systems using a finite volume discretization in physical space and a piecewise continuous representation at the stochastic level. The aim of this paper is to design a cost-effective adaptation of the deterministic Dubois and Mehlman corrector to avoid entropy-violating shocks in the presence of sonic points. The adaptation relies on an estimate of the eigenvalues and eigenvectors of the Galerkin Jacobian matrix of the deterministic system of the stochastic modes of the solution and on a correspondence between these approximate eigenvalues and eigenvectors for the intermediate states considered at the interface. We derive some indicators that can be used to decide where a correction is needed, thereby reducing the computational costs considerably. The effectiveness of the proposed corrector is assessed on the Burgers and Euler equations including sonic points.

PC analysis of stochastic differential equations driven by Wiener noise

A polynomial chaos (PC) analysis with stochastic expansion coefficients is proposed for stochastic differential equations driven by additive or multiplicative Wiener noise. It is shown that for this setting, a Galerkin formalism naturally leads to the definition of a hierarchy of stochastic differential equations governing the evolution of the PC modes. Under the mild assumption that the Wiener and uncertain parameters can be treated as independent random variables, it is also shown that the Galerkin formalism naturally separates parametric uncertainty and stochastic forcing dependences. This enables us to perform an orthogonal decomposition of the process variance, and consequently identify contributions arising from the uncertainty in parameters, the stochastic forcing, and a coupled term. Insight gained from this decomposition is illustrated in light of implementation to simplified linear and non-linear problems; the case of a stochastic bifurcation is also considered.

A numerical method for the simulation of low Mach number liquid-gas flows

This work is devoted to the numerical simulation of liquid-gas flows. The liquid phase is considered as incompressible, while the gas phase is treated as compressible in the low Mach number approximation. A single fluid two pressure model is developed and the front-tracking method is used to track the interface. Navier-Stokes equations coupled with that of temperature are solved in the whole computational domain. Velocity, pressure and temperature fields are computed yielding a complete description of the dynamics for both phases. We show that our method is much more efficient than the so-called all-Mach methods involving a single pressure, since large time steps can be used while retaining time accuracy. The model is first validated on a reference test problem solved using an accurate ALE technique to track the interface. Numerical examples in two space dimensions are next presented. They consist of air bubbles immersed in a closed cavity filled up with liquid water. The forced oscillations of the system consisting of the air bubbles and the liquid water are investigated. They are driven by a heat supply or a thermodynamic pressure difference between the bubbles.

Variance decomposition in stochastic simulators

This work aims at the development of a mathematical and computational approach that enables quantification of the inherent sources of stochasticity and of the corresponding sensitivities in stochastic simulations of chemical reaction networks. The approach is based on reformulating the system dynamics as being generated by independent standardized Poisson processes. This reformulation affords a straightforward identification of individual realizations for the stochastic dynamics of each reaction channel, and consequently a quantitative characterization of the inherent sources of stochasticity in the system. By relying on the Sobol-Hoeffding decomposition, the reformulation enables us to perform an orthogonal decomposition of the solution variance. Thus, by judiciously exploiting the inherent stochasticity of the system, one is able to quantify the variance-based sensitivities associated with individual reaction channels, as well as the importance of channel interactions. Implementation of the algorithms is illustrated in light of simulations of simplified systems, including the birth-death, Schlögl, and Michaelis-Menten models.

Exploring the interplay of resilience and energy consumption for a task-based partial differential equations preconditioner

Abstract We discuss algorithm-based resilience to silent data corruptions (SDCs) in a task-based domain-decomposition preconditioner for partial differential equations (PDEs). The algorithm exploits a reformulation of the PDE as a sampling problem, followed by a solution update through data manipulation that is resilient to SDCs. The implementation is based on a server-client model where all state information is held by the servers, while clients are designed solely as computational units. Scalability tests run up to ∼51 K cores show a parallel efficiency greater than 90%. We use a 2D elliptic PDE and a fault model based on random single and double bit-flip to demonstrate the resilience of the application to synthetically injected SDC. We discuss two fault scenarios: one based on the corruption of all data of a target task, and the other involving the corruption of a single data point. We show that for our application, given the test problem considered, a four-fold increase in the number of faults only yields a 2% change in the overhead to overcome their presence, from 7% to 9%. We then discuss potential savings in energy consumption via dynamic voltage/frequency scaling, and its interplay with fault-rates, and application overhead.

Nonintrusive Polynomial Chaos Expansions for Sensitivity Analysis in Stochastic Differential Equations

A Galerkin polynomial chaos (PC) method was recently proposed to perform variance decomposition and sensitivity analysis in stochastic differential equations (SDEs), driven by Wiener noise and involving uncertain parameters. The present paper extends the PC method to nonintrusive approaches enabling its application to more complex systems hardly amenable to stochastic Galerkin projection methods. We also discuss parallel implementations and the variance decomposition of the derived quantity of interest within the framework of nonintrusive approaches. In particular, a novel hybrid PC-sampling-based strategy is proposed in the case of nonsmooth quantities of interest (QoIs) but smooth SDE solution. Numerical examples are provided that illustrate the decomposition of the variance of QoIs into contributions arising from the uncertain parameters, the inherent stochastic forcing, and joint effects. The simulations are also used to support a brief analysis of the computational complexity of the method, providing...

Global sensitivity analysis in stochastic simulators of uncertain reaction networks

Stochastic models of chemical systems are often subjected to uncertainties in kinetic parameters in addition to the inherent random nature of their dynamics. Uncertainty quantification in such systems is generally achieved by means of sensitivity analyses in which one characterizes the variability with the uncertain kinetic parameters of the first statistical moments of model predictions. In this work, we propose an original global sensitivity analysis method where the parametric and inherent variability sources are both treated through Sobols decomposition of the variance into contributions from arbitrary subset of uncertain parameters and stochastic reaction channels. The conceptual development only assumes that the inherent and parametric sources are independent, and considers the Poisson processes in the random-time-change representation of the state dynamics as the fundamental objects governing the inherent stochasticity. A sampling algorithm is proposed to perform the global sensitivity analysis, and to estimate the partial variances and sensitivity indices characterizing the importance of the various sources of variability and their interactions. The birth-death and Schlögl models are used to illustrate both the implementation of the algorithm and the richness of the proposed analysis method. The output of the proposed sensitivity analysis is also contrasted with a local derivative-based sensitivity analysis method classically used for this type of systems.