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DOE OSTI2019

A regularized deconvolution method for turbulent closure modeling in implicitly filtered large-eddy simulation

Turbulence closure models that are based on a regularized deconvolution method (RDM) are proposed for application to implicitly filtered Large-Eddy Simulation (LES). This method reconstructs sub-grid scale contributions by approximately recovering filtered quantities through an optimization approach. Physical principles on the boundedness and conservation of reconstructed quantities are preserved by constraining the optimization problem. Further, to account for effects of scales that are not resolved in implicitly filtered LES, a reconstruction method is proposed that combines sub-grid projection and energy-similarity to enrich unresolved scales. With this method, closure models are developed for turbulent scalar fluxes and turbulence–chemistry interaction that are intrinsically consistent with the LES formulation. These closure models are evaluated in application to a piloted turbulent jet flame with inhomogeneous inlet composition, in which combustion is represented by a two-scalar manifold model. The RDM-formulation is benchmarked against simulations obtained using a presumed PDF method and eddy diffusivity closure model. In partially-premixed flame regions, it is observed that RDM improves the prediction of turbulent mixing, and faster grid convergence is observed for results with RDM compared to simulations employing a presumed PDF method.

42 ENGINEERING↗

NASA NTRS1981

Accuracy and stability of time-split finite-difference schemes

In a recently published work by Abarbanel and Gottlieb (1980), a new class of explicit time-split algorithms designed for application to the compressible Navier-Stokes equations was developed. These algorithms, which utilize locally-one-dimensional (LOD) spatial steps, were shown to possess stability characteristics superior to those of other time-split schemes. In the present work, the properties of an implicit LOD method, analogous to the Abarbanel-Gottlieb algorithm, are examined using the two-dimensional heat conduction equation as the test problem. Both temporal and spatial inconsistencies inherent in the scheme are identified, and a new consistent, implicit splitting approach is developed and applied to the linear Burgers' equation. The relationship between this new method and other time-split implicit schemes is explained and stability problems encountered with the method in three dimensions are discussed.

Dwoyer, D. L.↗

DOE OSTI2025

Pore Resolved Simulations of Joule Heating in Fibrous Media using an Embedded Boundary Method

Joule heating has been regarded as an energy-efficient and sustainable method for heating materials and gases at large scales. The modeling of local temperature effects at pore-resolved scales for such systems, however, has been difficult to achieve due to challenges in coupling thermo-chemical processes in complex porous media and in large representative volume elements (RVEs). To this end, we developed an electro-thermal model at the pore scale to study Joule heating effects in large heterogeneous systems with different microstructures. This was achieved using the level set method to implicitly delineate distinct regions within the domain, and an embedded boundary method to facilitate heat exchange across the fluid-solid interface. Moreover, we applied this method to investigate unsteady non-linear electro-thermal effects in non-woven fibrous graphite conductors for RVEs with characteristic lengths of 2 mm, with different fiber orientations, porosity (80% – 90%) and fiber diameters (10 – 20µm). The coupled equations were solved numerically and they produced peak temperatures greater than 2000 K resulting in heating rates as high as 80,000 K/s. Moreover, the results depended strongly on the microstructure of the fiber skeleton and current density. Geometries with large fibers (∼ 20µm) had the highest average and peak temperatures with the mean temperature increasing by 3.9 % while the peak temperature increased by 9.9 %. Anisotropic domains on the other hand had the lowest mean and peak temperatures with peak and mean temperatures of 2293 K and 1437.7K respectively representing a corresponding 12.1% and 5.1% drop in the temperatures. An increase in porosity from 80% to 90%, however, led to an increase in the peak temperature by 5.1%.

Joule heating↗

DOE OSTI2022

High Order Strong Stability Preserving MultiDerivative Implicit and IMEX Runge--Kutta Methods with Asymptotic Preserving Properties

In this article we present a class of high order unconditionally strong stability preserving (SSP) implicit two-derivative Runge--Kutta schemes and SSP implicit-explicit (IMEX) multi-derivative Runge--Kutta schemes where the time-step restriction is independent of the stiff term. The unconditional SSP property for a method of order $p>2$ is unique among SSP methods and depends on a backward-in-time assumption on the derivative of the operator. We show that this backward derivative condition is satisfied in many relevant cases where SSP IMEX schemes are desired. We devise unconditionally SSP implicit Runge--Kutta schemes of order up to $p=4$ and IMEX Runge--Kutta schemes of order up to $p=3$. For the multiderivative IMEX schemes, we also derive and present the order conditions, which have not appeared previously. The unconditional SSP condition ensures that these methods are positivity preserving, and we present sufficient conditions under which such methods are also asymptotic preserving when applied to a range of problems, including a hyperbolic relaxation system, the Broadwell model, and the Bhatnagar--Gross--Krook kinetic equation. We present numerical results to support the theoretical results on a variety of problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗

DOE OSTI2017

Implicit and Implicit–Explicit Strong Stability Preserving Runge–Kutta Methods with High Linear Order

Strong stability preserving (SSP) time discretizations preserve the monotonicity properties satisfied by the spatial discretization when coupled with the first order forward Euler, under a certain time-step restriction. The search for high order strong stability preserving time-stepping methods with high order and large allowable time-step has been an active area of research. It is known that implicit SSP Runge–Kutta methods exist only up to sixth order; however, if we restrict ourselves to solving only linear autonomous problems, the order conditions simplify and we can find implicit SSP Runge–Kutta methods of any linear order. In the current work we find implicit SSP Runge–Kutta methods with high linear order p lin ≤ 9 and nonlinear orders p = 2,3,4, that are optimal in terms of allowable SSP time-step. Next, we formulate a novel optimization problem for implicit–explicit (IMEX) SSP Runge–Kutta methods and find optimized IMEX SSP Runge–Kutta pairs that have high linear order p lin ≤ 7 and nonlinear orders up to p = 4. Here, we also find implicit methods with large linear stability regions that pair with known explicit SSP Runge–Kutta methods. These methods are then tested on sample problems to demonstrate the sharpness of the SSP coefficient and the typical behavior of these methods on test problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

On numerical energy conservation for an implicit particle-in-cell method coupled with a binary Monte-Carlo algorithm for Coulomb collisions

We report conventional particle-in-cell (PIC) methods suffer from enhanced numerical heating (explicit PIC) or cooling (semi-implicit PIC) when coupled with a binary Monte-Carlo algorithm for Coulomb collisions. In this work, a fully-implicit θ-PIC scheme (with adjustable time-biasing parameter 1/2 ≤ θ ≤) is considered. The discrete change in energy of a closed system after a time step for this scheme scales with (1/2 - θ)C θ , where C θ is a positive definite quantity that depends on the frequency spectrum of the energy in the fields. Collisions lead to additional energy in the field fluctuations associated with high-frequency light waves produced by a numerical Bremsstrahlung process, which can result in a large increase in the numerical cooling rate for θ > 1/2. However, for θ = 1/2, energy is exactly conserved. The energy in the field fluctuations on long time scales agrees with that calculated using the equipartition theorem for a classical system in thermodynamic equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1973

A geometric theory for the QR, LU and power iterations.

Consideration of the task of computing the invariant subspaces of a given matrix. For this purpose the LU, QR, treppen and bi-iterations have been presented, used, and studied more or less independently of the old-fashioned power method. Each of these methods generates implicitly a sequence of subspaces which determines the convergence properties of the method. The iterations differ in the way in which a basis is constructed to represent each subspace. This aspect largely determines the usefulness of the method. It is shown that the first four iterations produce exactly the same sequence of subspaces as do direct and inverse iteration started from appropriate subspaces. Their convergence properties are therefore the same, and a complete geometric convergence theory is presented in terms of the power method. It is shown that Hessenberg matrices are associated with ideal starting spaces.

Parlett, B. N.↗

NASA NTRS1983

Mixed time integration schemes for transient conduction forced-convection analysis

A partition procedure for forced-convection conduction transient problems is presented. Mixed time partitions are defined wherein coupled conduction force-matrix equations are discretized using an implicit integration method, followed by derivation of a mixed time integration technique. Explicit-implicit and explicit-explicit partitions are performed for a stability analysis for transient conditions, e.g., those found in an actively air-cooled engine and airframe structure.

Liu, W. K.↗

NASA NTRS1995

Multigrid Methods for Aerodynamic Problems in Complex Geometries

Work has been directed at the development of efficient multigrid methods for the solution of aerodynamic problems involving complex geometries, including the development of computational methods for the solution of both inviscid and viscous transonic flow problems. The emphasis is on problems of complex, three-dimensional geometry. The methods developed are based upon finite-volume approximations to both the Euler and the Reynolds-Averaged Navier-Stokes equations. The methods are developed for use on multi-block grids using diagonalized implicit multigrid methods to achieve computational efficiency. The work is focused upon aerodynamic problems involving complex geometries, including advanced engine inlets.

Caughey, David A.↗

DOE OSTI2022

Islet: interpolation semi-Lagrangian element-based transport

Abstract. Advection of trace species, or tracers, also called tracer transport, in models of the atmosphere and other physical domains is an important and potentially computationally expensive part of a model's dynamical core. Semi-Lagrangian (SL) advection methods are efficient because they permit a time step much larger than the advective stability limit for explicit Eulerian methods without requiring the solution of a globally coupled system of equations as implicit Eulerian methods do. Thus, to reduce the computational expense of tracer transport, dynamical cores often use SL methods to advect tracers. The class of interpolation semi-Lagrangian (ISL) methods contains potentially extremely efficient SL methods. We describe a finite-element ISL transport method that we call the interpolation semi-Lagrangian element-based transport (Islet) method, such as for use with atmosphere models discretized using the spectral element method. The Islet method uses three grids that share an element grid: a dynamics grid supporting, for example, the Gauss–Legendre–Lobatto basis of degree three; a physics parameterizations grid with a configurable number of finite-volume subcells per element; and a tracer grid supporting use of Islet bases with particular basis again configurable. This method provides extremely accurate tracer transport and excellent diagnostic values in a number of verification problems.

58 GEOSCIENCES↗

NASA NTRS1983

Improvement of mixed time implicit-explicit algorithms for thermal analysis of structures

Computer implementation aspects and numerical evaluation of the recently introduced mixed time implicit-explicit algorithms in thermal analysis of structures are presented. A computationally useful method of estimating the critical time step for a linear quadrilateral element is given herein for the methods introduced by Liu and co-workers. Numerical tests confirm the stability criterion and accuracy characteristics of the methods. The superiority of these mixed time methods to the fully implicit method or the fully explicit method is also demonstrated.

Liu, W. K.↗

NASA NTRS2019

Streamlined Convergence Acceleration for CFD Codes

Enigma, a simplified interface to the PETSc library, is shown to enable the rapid solution of discrete partial differential equations. Two CFD codes, LAURA and HyperSolve, use Enigma to compute steady solutions of the Navier-Stokes equations. Using PETSc, Enigma is shown to provide a Jacobian-Free Newton-Krylov method (JFNK), globalized with pseudotransient continuation, that improves efficiency over the point-implicit relaxation method traditionally used by LAURA. It is shown that iterative error has a large impact on surface heat transfer predicted by LAURA on an axisymmetric sphere-cone geometry. Also, the convergence rate of HyperSolve simulating subsonic flow over a delta wing geometry with the JFNK method is shown to be more efficient than employing a defect correction method as the nonlinear solver.

Thompson, Kyle B.↗

DOE OSTI2017

Exactly energy conserving semi-implicit particle in cell formulation

We report a new particle in cell (PIC) method based on the semi-implicit approach. The novelty of the new method is that unlike any of its semi-implicit predecessors at the same time it retains the explicit computational cycle and conserves energy exactly. Recent research has presented fully implicit methods where energy conservation is obtained as part of a non-linear iteration procedure. The new method (referred to as Energy Conserving Semi-Implicit Method, ECSIM), instead, does not require any non-linear iteration and its computational cycle is similar to that of explicit PIC. The properties of the new method are: i) it conserves energy exactly to round-off for any time step or grid spacing; ii) it is unconditionally stable in time, freeing the user from the need to resolve the electron plasma frequency and allowing the user to select any desired time step; iii) it eliminates the constraint of the finite grid instability, allowing the user to select any desired resolution without being forced to resolve the Debye length; iv) the particle mover has a computational complexity identical to that of the explicit PIC, only the field solver has an increased computational cost. The new ECSIM is tested in a number of benchmarks where accuracy and computational performance are tested. - Highlights: • We present a new fully energy conserving semi-implicit particle in cell (PIC) method based on the implicit moment method (IMM). The new method is called Energy Conserving Implicit Moment Method (ECIMM). • The novelty of the new method is that unlike any of its predecessors at the same time it retains the explicit computational cycle and conserves energy exactly. • The new method is unconditionally stable in time, freeing the user from the need to resolve the electron plasma frequency. • The new method eliminates the constraint of the finite grid instability, allowing the user to select any desired resolution without being forced to resolve the Debye length. • These features are achieved at a reduced cost compared with either previous IMM or fully implicit implementation of PIC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Hybrid optimization and Bayesian inference techniques for a non-smooth radiation detection problem

In this paper, we propose several algorithms to recover the location and intensity of a radiation source located in a simulated 250 × 180 m block of an urban center based on synthetic measurements. Radioactive decay and detection are Poisson random processes, so we employ likelihood functions based on this distribution. Owing to the domain geometry and the proposed response model, the negative logarithm of the likelihood is only piecewise continuous differentiable, and it has multiple local minima. To address these difficulties, we investigate three hybrid algorithms composed of mixed optimization techniques. For global optimization, we consider simulated annealing, particle swarm, and genetic algorithm, which rely solely on objective function evaluations; that is, they do not evaluate the gradient in the objective function. By employing early stopping criteria for the global optimization methods, a pseudo-optimum point is obtained. This is subsequently utilized as the initial value by the deterministic implicit filtering method, which is able to find local extrema in non-smooth functions, to finish the search in a narrow domain. These new hybrid techniques, combining global optimization and implicit filtering address, difficulties associated with the non-smooth response, and their performances, are shown to significantly decrease the computational time over the global optimization methods. To quantify uncertainties associated with the source location and intensity, we employ the delayed rejection adaptive Metropolis and DiffeRential Evolution Adaptive Metropolis algorithms. Finally, marginal densities of the source properties are obtained, and the means of the chains compare accurately with the estimates produced by the hybrid algorithms.

42 ENGINEERING↗

NASA NTRS1976

An efficient numerical method for solving the time-dependent compressible Navier-Stokes equations at high Reynolds number

A fine-mesh method incorporating two new operators, which drastically reduces the computation time, has been developed for solving the time-dependent Navier-Stokes equations at flight Reynolds numbers. The approach time-splits the equations into a hyperbolic part and a parabolic part, solves the hyperbolic part by a new explicit numerical method based on characteristics theory, and solves the parabolic part by a new efficient implicit parabolic method. The method has reduced the computation time by one and two orders of magnitude from that required previously to solve for the interaction of a shock wave with a boundary layer on a flat plate.

Maccormack, R. W.↗

DOE OSTI2017

Itô-SDE MCMC method for Bayesian characterization of errors associated with data limitations in stochastic expansion methods for uncertainty quantification

This paper is concerned with the characterization and the propagation of errors associated with data limitations in polynomial-chaos-based stochastic methods for uncertainty quantification. Such an issue can arise in uncertainty quantification when only a limited amount of data is available. When the available information does not suffice to accurately determine the probability distributions that must be assigned to the uncertain variables, the Bayesian method for assigning these probability distributions becomes attractive because it allows the stochastic model to account explicitly for insufficiency of the available information. In previous work, such applications of the Bayesian method had already been implemented by using the Metropolis–Hastings and Gibbs Markov Chain Monte Carlo (MCMC) methods. In this paper, we present an alternative implementation, which uses an alternative MCMC method built around an Itô stochastic differential equation (SDE) that is ergodic for the Bayesian posterior. We draw together from the mathematics literature a number of formal properties of this Itô SDE that lend support to its use in the implementation of the Bayesian method, and we describe its discretization, including the choice of the free parameters, by using the implicit Euler method. We demonstrate the proposed methodology on a problem of uncertainty quantification in a complex nonlinear engineering application relevant to metal forming.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

A pressure correction method for the calculation of compressible chemical reacting flows

A recently developed noniterative method for the solution of the transient fluid flow equations at all speed is extended to handle chemical reacting flows. The species conservation equations are loosely coupled into the predictor/multicorrector sequence of the solution procedure. A split-operator method separates the chemical kinetics terms from the fluid-dynamical terms, as well as an implicit differencing method enhance the numerical stability. The method was applied for turbulent diffusion flame calculations and for the analyses of high pressure, axisymmetric turbulent hypersonic nozzle flows. The diffusion flame results were compared with a similar pressure method for fast chemistry integration scheme without operator-splitting. Simulations of the nozzle flow indicated that the nonideal intermolecular effects must be included in the analysis and design of high pressure hypersonic nozzle.

Chen, Z. J.↗