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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A stochastic extension of the explicit algebraic subgrid-scale models

The explicit algebraic subgrid-scale (SGS) stress model (EASM) of Marstorp et al. [“Explicit algebraic subgrid stress models with application to rotating channel flow,” J. Fluid Mech. 639, 403–432 (2009)] and explicit algebraic SGS scalar flux model (EASFM) of Rasam et al. [“An explicit algebraic model for the subgrid-scale passive scalar flux,” J. Fluid Mech. 721, 541–577 (2013)] are extended with stochastic terms based on the Langevin equation formalism for the subgrid-scales by Marstorp et al. [“A stochastic subgrid model with application to turbulent flow and scalar mixing,” Phys. Fluids 19, 035107 (2007)]. The EASM and EASFM are nonlinear mixed and tensor eddy-diffusivity models, which improve large eddy simulation (LES) predictions of the mean flow, Reynolds stresses, and scalar fluxes of wall-bounded flows compared to isotropic eddy-viscosity and eddy-diffusivity SGS models, especially at coarse resolutions. The purpose of the stochastic extension of the explicit algebraic SGS models is to further improve the characteristics of the kinetic energy and scalar variance SGS dissipation, which are key quantities that govern the small-scale mixing and dispersion dynamics. LES of turbulent channel flow with passive scalar transport shows that the stochastic terms enhance SGS dissipation statistics such as length scale, variance, and probability density functions and introduce a significant amount of backscatter of energy from the subgrid to the resolved scales without causing numerical stability problems. The improvements in the SGS dissipation predictions in turn enhances the predicted resolved statistics such as the mean scalar, scalar fluxes, Reynolds stresses, and correlation lengths. Moreover, the nonalignment between the SGS stress and resolved strain-rate tensors predicted by the EASM with stochastic extension is in much closer agreement with direct numerical simulation data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Architectures and random properties of symplectic quantum circuits

Parametrized and random unitary (or orthogonal) n-qubit circuits play a central role in quantum information. As such, one could naturally assume that circuits implementing symplectic transformations would attract similar attention. However, this is not the case, as $\mathbb{SP}(d/2)$—the group of d × d unitary symplectic matrices—has thus far been overlooked. In this work, we aim at starting to fill this gap. We begin by presenting a universal set of generators $\mathcal{G}$ for the symplectic algebra $\mathfrak{sp}(d/2)$, consisting of one- and two-qubit Pauli operators acting on neighboring sites in a one-dimensional lattice. Here, we uncover two critical differences between such set, and equivalent ones for unitary and orthogonal circuits. Namely, we find that the operators in $\mathcal{G}$ cannot generate arbitrary local symplectic unitaries and that they are not translationally invariant. We then review the Schur–Weyl duality between the symplectic group and the Brauer algebra, and use tools from Weingarten calculus to prove that Pauli measurements at the output of Haar random symplectic circuits can converge to Gaussian processes. As a by-product, such analysis provides us with concentration bounds for Pauli measurements in circuits that form t-designs over $\mathbb{SP}(d/2)$. To finish, we present tensor-network tools to analyze shallow random symplectic circuits, and we use these to numerically show that computational-basis measurements anti-concentrate at logarithmic depth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Constructing the infrared conformal generators on the fuzzy sphere

We investigate the conformal algebra on the fuzzy sphere, and in particular the generators of translations and special conformal transformations which are emergent symmetries in the infinite IR but are broken along the RG flow. We show how to extract these generators using the energy momentum tensor, which is complicated by the fact that one does not have a priori access to the energy momentum tensor of the CFT limit but rather must construct it numerically. We discuss and quantitatively analyze the main sources of corrections to the conformal generators due to the breaking of scale-invariance at finite energy, and develop efficient methods for removing these corrections. The resulting generators have matrix elements that match CFT predictions with accuracy varying from sub-percent level for the lowest-lying states up to several percent accuracy for states with dimension \sim 5 ∼ 5 with N=16 N = 16 fermions. We show that the generators can be used to accurately identify primary operators vs descendant operators in energy ranges where the spectrum is too dense to do the identification solely based on the approximate integer spacing within conformal multiplets.

Fardelli, Giulia (ORCID:0000000217998124)↗
NASA NTRS2015

A Numerical and Experimental Study of Coflow Laminar Diffusion Flames: Effects of Gravity and Inlet Velocity

In this work, the influence of gravity, fuel dilution, and inlet velocity on the structure, stabilization, and sooting behavior of laminar coflow methane-air diffusion flames was investigated both computationally and experimentally. A series of flames measured in the Structure and Liftoff in Combustion Experiment (SLICE) was assessed numerically under microgravity and normal gravity conditions with the fuel stream CH4 mole fraction ranging from 0.4 to 1.0. Computationally, the MC-Smooth vorticity-velocity formulation of the governing equations was employed to describe the reactive gaseous mixture; the soot evolution process was considered as a classical aerosol dynamics problem and was represented by the sectional aerosol equations. Since each flame is axisymmetric, a two-dimensional computational domain was employed, where the grid on the axisymmetric domain was a nonuniform tensor product mesh. The governing equations and boundary conditions were discretized on the mesh by a nine-point finite difference stencil, with the convective terms approximated by a monotonic upwind scheme and all other derivatives approximated by centered differences. The resulting set of fully coupled, strongly nonlinear equations was solved simultaneously using a damped, modified Newton's method and a nested Bi-CGSTAB linear algebra solver. Experimentally, the flame shape, size, lift-off height, and soot temperature were determined by flame emission images recorded by a digital camera, and the soot volume fraction was quantified through an absolute light calibration using a thermocouple. For a broad spectrum of flames in microgravity and normal gravity, the computed and measured flame quantities (e.g., temperature profile, flame shape, lift-off height, and soot volume fraction) were first compared to assess the accuracy of the numerical model. After its validity was established, the influence of gravity, fuel dilution, and inlet velocity on the structure, stabilization, and sooting tendency of laminar coflow methane-air diffusion flames was explored further by examining quantities derived from the computational results.

microgravity↗
NASA NTRS1998

Incompressible Turbulent Wing-Body Junction Flow

The overall objective of this study is to contribute to the optimized design of fan bypass systems in advanced turbofan engines. Increasing the engine bypass ratios have provided a major boost in engine performance improvement over the last fifty years. An engine with high bypass ratio (11-16:1) such as the Advanced Ducted Propulsion (ADP) is being developed and is expected to provide an additional 25% improvement in overall efficiency over the early turbofans. Such significant improvements in overall efficiency would reduce the cost per seat mile, which is a major government and Industry challenge for the 21th century. The research is part of the Advanced Subsonic Technology (AST) program that involves a NASA, U.S. Industry and FAA partnership with the goal of a safe and highly productive global air transportation system. The immediate objective of the study is to perform numerical simulation of duct-strut interactions to elucidate the loss mechanisms associated with this configuration that is typical of advanced turbofan engines such as ADP. However, at present experimental data for a duct-strut configuration are not available. Thus, as a first step a wing-body junction flow would be studied and is the specific objective of the present study. At the outset it is to be recognized that while duct-strut interaction flow is similar to that of wing-body junction flows, there are some differences owing to the presence of a wall at both ends of the strut. Likewise, some differences are due to the sheared inflow (as opposed to a uniform inflow) velocity profile. It is however expected that some features of a wing-body junction flow would persist. Next, some of the salient aspects of the complex flow near a wing-body junction, as revealed by various studies reported in the literature will be reviewed. One of the principle characteristics of the juncture flow, is the presence of the mean flow components in a plane perpendicular to the direction of the oncoming free-stream flow. The lateral curvature of the wing/strat causes the oncoming turbulent layer to skew about am axis (x-axis) parallel to the plane (xz-plane) of the mean shear. This is the principle mechanism for the generation of secondary flow. Such skew-induced secondary flows are slow to be attenuated by Reynolds stresses. Additional contribution to the generation of secondary flow comes from anisotropies in Reynolds stresses. Upstream of the strut, the mean-vorticity is directed span wise (along the y-direction). The presence of secondary flow in the vicinity of the strut causes the vorticity to stretch around the obstacle in a horse-shoe shape, with each leg having a vorticity of the opposite sense. The blockage effect of the strut imposes a severe adverse pressure gradient on the oncoming turbulent shear layer, causing boundary layer separation ahead of the leading edge, resulting in a vortex that rolls up and flows downstream into the juncture region. The separation vortices trailing in the wake of the wing can alter the lift or drag characteristics of the surfaces downstream of the wing-body juncture. Likewise, on submarines, the wake flow behind the appendage can degrade the performance of the propeller located downstream. The complex nature of this flow is caused by the presence of all six components of Reynolds stresses. Devenport and Simpson report that in the vicinity of the horse-shoe vortex there is intense recirculation with turbulent stresses being much larger than those normally observed in turbulent flows. These features contribute to making this flow a challenge to predict numerically. Some of the past studies provide useful insights into this flow that would guide our numerical efforts. In measurements reported by Shabaka and Bradshaw, the eddy viscosity tensor is seen to be non-isotropic and has negative components in certain regions. In an effort to evaluate the closure assumptions of various turbulence models, Devenport and Simpson used their own extensive measurements in juncture flows around the nose of a wing-body junction. Measured values of mean-velocity and/or turbulence kinetic energy was used to predict the magnitude of the shear stress vector. Algebraic stress models performed the best followed by Cebeci-Smith eddy viscosity model. The flow is reported to be dominated by a pressure field produced by the wing and the velocity field generated by the horseshoe vortex that is wrapped around the junction between the wing and wall. Kubendran et al. conclude from an experimental study that the shape of leading edge of the wing as characterized by its slenderness ratio is a major factor in determining the flow fields in the juncture region. The more thinner the leading edge of the juncture, the weaker the horseshoe vortex is. Also, with a slender leading edge, the secondary flow in the juncture would be due mainly to the cross-stream gradients of Reynolds stresses rather than due to a lateral skewing of the shear layer.

Krishnamurthy, R.↗
DOE OSTI2016

Variational projection methods for gradient crystal plasticity using Lie algebras

Summary A computational method is developed for evaluating the plastic strain gradient hardening term within a crystal plasticity formulation. While such gradient terms reproduce the size effects exhibited in experiments, incorporating derivatives of the plastic strain yields a nonlocal constitutive model. Rather than applying mixed methods, we propose an alternative method whereby the plastic deformation gradient is variationally projected from the elemental integration points onto a smoothed nodal field. Crucially, the projection utilizes the mapping between Lie groups and algebras in order to preserve essential physical properties, such as orthogonality of the plastic rotation tensor. Following the projection, the plastic strain field is directly differentiated to yield the Nye tensor. Additionally, an augmentation scheme is introduced within the global Newton iteration loop such that the computed Nye tensor field is fed back into the stress update procedure. Effectively, this method results in a fully implicit evolution of the constitutive model within a traditional displacement‐based formulation. An elemental projection method with explicit time integration of the plastic rotation tensor is compared as a reference. A series of numerical tests are performed for several element types in order to assess the robustness of the method, with emphasis placed upon polycrystalline domains and multi‐axis loading. Copyright © 2016 John Wiley & Sons, Ltd.

Truster, Timothy J.↗
DOE OSTI2026

An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering

Multiple scattering in small-angle neutron scattering (SANS) redistributes spectral weight and distorts structural interpretation, particularly for thick or strongly scattering samples. We develop a finite-dimensional spectral desmearing framework that corrects multiple scattering without resorting to integral transforms or model-dependent extrapolation. The primary intensity is expanded in an orthonormal basis adapted to the isotropic transverse-momentum measure, under which convolution reduces to a recursive tensor contraction, allowing the Poisson-weighted multiple-scattering series to be evaluated directly in a finite-dimensional basis representation. This formulation yields a stable forward–inverse mapping between apparent and primary spectra. Numerical tests demonstrate convergence under repeated convolution and accurate recovery of the single-scattering intensity. Application to SANS measurements collected at multiple neutron facilities, including the Spallation Neutron Source, the High Flux Isotope Reactor, and the Institut Laue-Langevin, shows the quantitative reconstruction of the underlying primary spectrum across a wide range of transmission conditions, including strongly attenuating samples. Here, the method provides a stable, model-agnostic framework for multiple-scattering correction in SANS and enables consistent structural interpretation across instruments and scattering regimes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2016

Generalization of mixed multiscale finite element methods with applications

Many science and engineering problems exhibit scale disparity and high contrast. The small scale features cannot be omitted in the physical models because they can affect the macroscopic behavior of the problems. However, resolving all the scales in these problems can be prohibitively expensive. As a consequence, some types of model reduction techniques are required to design efficient solution algorithms. For practical purpose, we are interested in mixed finite element problems as they produce solutions with certain conservative properties. Existing multiscale methods for such problems include the mixed multiscale finite element methods. We show that for complicated problems, the mixed multiscale finite element methods may not be able to produce reliable approximations. This motivates the need of enrichment for coarse spaces. Two enrichment approaches are proposed, one is based on generalized multiscale finte element metthods (GMsFEM), while the other is based on spectral element-based algebraic multigrid (rAMGe). The former one, which is called mixed GMsFEM, is developed for both Darcy’s flow and linear elasticity. Application of the algorithm in two-phase flow simulations are demonstrated. For linear elasticity, the algorithm is subtly modified due to the symmetry requirement of the stress tensor. The latter enrichment approach is based on rAMGe. The algorithm differs from GMsFEM in that both of the velocity and pressure spaces are coarsened. Due the multigrid nature of the algorithm, recursive application is available, which results in an efficient multilevel construction of the coarse spaces. Stability, convergence analysis, and exhaustive numerical experiments are carried out to validate the proposed enrichment approaches. iii

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Global Dynamic Modeling of Space-Geodetic Data

The proposal had outlined a year for program conversion, a year for testing and debugging, and two years for numerical experiments. We kept to that schedule. In first (partial) year, author designed a finite element for isostatic thin-shell deformation on a sphere, derived all of its algebraic and stiffness properties, and embedded it in a new finite element code which derives its basic solution strategy (and some critical subroutines) from earlier flat-Earth codes. Also designed and programmed a new fault element to represent faults along plate boundaries. Wrote a preliminary version of a spherical graphics program for the display of output. Tested this new code for accuracy on individual model plates. Made estimates of the computer-time/cost efficiency of the code for whole-earth grids, which were reasonable. Finally, converted an interactive graphical grid-designer program from Cartesian to spherical geometry to permit the beginning of serious modeling. For reasons of cost efficiency, models are isostatic, and do not consider the local effects of unsupported loads or bending stresses. The requirements are: (1) ability to represent rigid rotation on a sphere; (2) ability to represent a spatially uniform strain-rate tensor in the limit of small elements; and (3) continuity of velocity across all element boundaries. Author designed a 3-node triangle shell element which has two different sets of basis functions to represent (vector) velocity and all other (scalar) variables. Such elements can be shown to converge to the formulas for plane triangles in the limit of small size, but can also applied to cover any area smaller than a hemisphere. The difficult volume integrals involved in computing the stiffness of such elements are performed numerically using 7 Gauss integration points on the surface of the sphere, beneath each of which a vertical integral is performed using about 100 points.

Bird, Peter↗
DOE OSTI2017

Approximate tensor-product preconditioners for very high order discontinuous Galerkin methods

In this study, we develop a new tensor-product based preconditioner for discontinuous Galerkin methods with polynomial degrees higher than those typically employed. This preconditioner uses an automatic, purely algebraic method to approximate the exact block Jacobi preconditioner by Kronecker products of several small, one-dimensional matrices. Traditional matrix-based preconditioners require O ( p 2d ) storage and O ( p 3d ) computational work, where p is the degree of basis polynomials used, and d is the spatial dimension. Our SVD-based tensor-product preconditioner requires O ( p d+1 ) storage, O ( p d+1 ) work in two spatial dimensions, and O ( p d+2 ) work in three spatial dimensions. Combined with a matrix-free Newton–Krylov solver, these preconditioners allow for the solution of DG systems in linear time in p per degree of freedom in 2D, and reduce the computational complexity from O ( p 9 ) to O ( p 5 ) in 3D. Numerical results are shown in 2D and 3D for the advection, Euler, and Navier–Stokes equations, using polynomials of degree up to p = 30. For many test cases, the preconditioner results in similar iteration counts when compared with the exact block Jacobi preconditioner, and performance is significantly improved for high polynomial degrees p .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fierz bilinear formulation of the Maxwell–Dirac equations and symmetry reductions

We study the Maxwell–Dirac equations in a manifestly gauge invariant presentation using only the spinor bilinear scalar and pseudoscalar densities, and the vector and pseudovector currents, together with their quadratic Fierz relations. The internally produced vector potential is expressed via algebraic manipulation of the Dirac equation, as a rational function of the Fierz bilinears and first derivatives (valid on the support of the scalar density), which allows a gauge invariant vector potential to be defined. This leads to a Fierz bilinear formulation of the Maxwell tensor and of the Maxwell–Dirac equations, without any reference to gauge dependent quantities. We show how demanding invariance of tensor fields under the action of a fixed (but arbitrary) Lie subgroup of the Poincaré group leads to symmetry reduced equations. The procedure is illustrated, and the reduced equations worked out explicitly for standard spherical and cylindrical cases, which are coupled third order nonlinear PDEs. Spherical symmetry necessitates the existence of magnetic monopoles, which do not affect the coupled Maxwell–Dirac system due to magnetic terms cancelling. In this paper we do not take up numerical computations. As a demonstration of the power of our approach, we also work out the symmetry reduced equations for two distinct classes of dimension 4 one-parameter families of Poincaré subgroups, one splitting and one non-splitting. The splitting class yields no solutions, whereas for the non-splitting class we find a family of formal exact solutions in closed form. - Highlights: • Maxwell–Dirac equations derived in manifestly gauge invariant tensor form. • Invariant scalar and four vector fields for four Poincaré subgroups derived, including two unusual cases. • Symmetry reduction imposed on Maxwell–Dirac equations under example subgroups. • Magnetic monopole arises for spherically symmetric case, consistent with charge quantization condition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

cymyc: $\underline{C}$alabi-$\underline{Y}$au $\underline{M}$etrics, $\underline{Y}$ukawas, and $\underline{C}$urvature

We introduce cymyc, a high-performance Python library for numerical investigation of the geometry of a large class of string compactification manifolds and their associated moduli spaces. We develop a well-defined geometric ansatz to numerically model tensor fields of arbitrary degree on a large class of Calabi-Yau manifolds. cymyc includes a machine learning component which incorporates this ansatz to model tensor fields of interest on these spaces by finding an approximate solution to the system of partial differential equations they should satisfy.

differential and algebraic geometry↗
DOE OSTI2021

A Flexible Power Method for Solving Infinite Dimensional Tensor Eigenvalue Problems

We propose a flexible power method for computing the leftmost, i.e., algebraically smallest, eigenvalue of an infinite dimensional tensor eigenvalue problem, $H x = \lambda x$, where the infinite dimensional symmetric matrix $H$ exhibits a translational invariant structure. We assume the smallest eigenvalue of $H$ is simple and apply a power iteration of $e^{-H}$ with the eigenvector represented in a compact way as a translational invariant infinite Tensor Ring (iTR). Hence, the infinite dimensional eigenvector can be represented by a finite number of iTR cores of finite rank. In order to implement this power iteration, we use a small parameter $t$ so that the infinite matrix-vector operation $e^{-Ht}x$ can efficiently be approximated by the Lie product formula, also known as Suzuki--Trotter splitting, and we employ a low rank approximation through a truncated singular value decomposition on the iTR cores in order to keep the cost of subsequent power iterations bounded. We also use an efficient way for computing the iTR Rayleigh quotient and introduce a finite size iTR residual which is used to monitor the convergence of the Rayleigh quotient and to modify the timestep $t$. In this paper, we discuss 2 different implementations of the flexible power algorithm and illustrate the automatic timestep adaption approach for several numerical examples.

Beeumen, Roel Van↗
NASA NTRS1994

Direct numerical simulations and modeling of a spatially-evolving turbulent wake

Understanding of turbulent free shear flows (wakes, jets, and mixing layers) is important, not only for scientific interest, but also because of their appearance in numerous practical applications. Turbulent wakes, in particular, have recently received increased attention by researchers at NASA Langley. The turbulent wake generated by a two-dimensional airfoil has been selected as the test-case for detailed high-resolution particle image velocimetry (PIV) experiments. This same wake has also been chosen to enhance NASA's turbulence modeling efforts. Over the past year, the author has completed several wake computations, while visiting NASA through the 1993 and 1994 ASEE summer programs, and also while on sabbatical leave during the 1993-94 academic year. These calculations have included two-equation (K-omega and K-epsilon) models, algebraic stress models (ASM), full Reynolds stress closure models, and direct numerical simulations (DNS). Recently, there has been mutually beneficial collaboration of the experimental and computational efforts. In fact, these projects have been chosen for joint presentation at the NASA Turbulence Peer Review, scheduled for September 1994. DNS calculations are presently underway for a turbulent wake at Re(sub theta) = 1000 and at a Mach number of 0.20. (Theta is the momentum thickness, which remains constant in the wake of a two dimensional body.) These calculations utilize a compressible DNS code written by M. M. Rai of NASA Ames, and modified for the wake by J. Cimbala. The code employs fifth-order accurate upwind-biased finite differencing for the convective terms, fourth-order accurate central differencing for the viscous terms, and an iterative-implicit time-integration scheme. The computational domain for these calculations starts at x/theta = 10, and extends to x/theta = 610. Fully developed turbulent wake profiles, obtained from experimental data from several wake generators, are supplied at the computational inlet, along with appropriate noise. After some adjustment period, the flow downstream of the inlet develops into a fully three-dimensional turbulent wake. Of particular interest in the present study is the far wake spreading rate and the self-similar mean and turbulence profiles. At the time of this writing, grid resolution studies are underway, and a code is being written to calculate turbulence statistics from these wake calculations; the statistics will be compared to those from the ongoing PIV wake measurements, those of previous experiments, and those predicted by the various turbulence models. These calculations will lead to significant long-term benefits for the turbulence modeling effort. In particular, quantities such as the pressure-strain correlation and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. Present turbulence models do a very good job at prediction of the shape of the mean velocity and Reynolds stress profiles in a turbulent wake, but significantly underpredict the magnitude of the stresses and the spreading rate of the wake. Thus, the turbulent wake is an ideal flow for turbulence modeling research. By careful comparison and analysis of each term in the modeled Reynolds stress equations, the DNS data can show where deficiencies in the models exist; improvements to the models can then be attempted.

Cimbala, John M.↗
NASA NTRS1995

Modeling and simulation of a turbulent far wake

Work continued on two projects which had been started during previous years. Both projects involve calculations of the subsonic, turbulent far wake of a two-dimensional object at a Reynolds number of 1000 (based on wake momentum thickness). This flow was used as a test case for direct comparison of various turbulence models and a direct numerical simulations (DNS) of this flow were undertaken. In the turbulence model comparison studies, for any particular model tested, a unique self-similar solution was obtained far enough downstream, regardless of inlet conditions. Furthermore, different turbulence models led to different far-wake equilibrium solutions. No turbulence model could correctly predict all features of the turbulent far wake. For example, the spreading rate and turbulent shear stresses were underpredicted by all the standard models (both two-equation and full Reynolds stress models). In cases where a more correct spreading rate was achieved, it was at the expense of the turbulent kinetic energy, which was overpredicted. In general, the Algebraic Dissipation Rate Model of Gatski and Speziale, 1992, when added to any of the standard models, improved the results dramatically. Also, full Reynolds stress closure models did a much better job at predicting the shapes of both the mean and turbulence profiles, but the spreading rate was not significantly improved over that predicted by the simpler two-equation models. There are two main conclusions from these studies: First, in a comparison such as this, it is not enough to compare just one parameter, like the spreading rate. A good prediction for one parameter does not necessarily imply good predictions for all parameters in a flow. Second, since no turbulence model could correctly predict the turbulent far wake, much of the important physics of turbulent free shear flows is apparently lost by the assumptions inherent in today's methods of turbulence modeling; turbulence models must be improved. Direct simulations of this flow were begun last year in order to provide a data base through which some of the deficiencies of the existing turbulence models could be identified. Quantities such as the pressure-strain correlation, turbulent diffusion, and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. During this summer, diagnostics codes were written which will calculate the parameters mentioned above, along with other single-point and multi-point statistics. The DNS calculations are still in progress at the time of this writing. When these calculations are complete, the diagnostics codes will be applied so that the results can aid turbulence modelers. In addition, the results will show whether or not there exists a universal equilibrium turbulent far wake, independent of initial conditions.

Cimbala, John M.↗
DOE OSTI2020

Fast Computational Algorithms for Partial Differential Equations and Uncertainty Quantifications

This project concerned the construction, testing and analysis of computational algorithms for solving parameterized and stochastic partial differential equations. The study and understanding of equations of this type is of fundamental importance in numerous engineering and scientific applications. Examples include simulation of plasma dynamics in models of electric propulsion and nuclear fusion, simulation of multiphase flows, such as the flow of water, gas and oil in reservoirs, and structural analysis of the dependence of structures on materials. Parametrization is used in such settings when properties of the models such as viscosity of fluids or electric resistivity of materials are not precisely understood and instead are treated as random variables. The resulting solutions are themselves random, and having such solutions will enable engineers to use probabilistic methods to assess the likelihood of events, for example, whether a pollutant in a liquid will exceed a limit, and to use such analyses to develop ways to ensure positive outcomes. Construction of accurate (high resolution) computational solutions is expensive, requiring significant computer time and computational resources, and there is need to reduce computational cost to make simulation useful and effective. The aim of the project was to construct algorithms to efficiently compute surrogate solutions to parameterized problems to allow for efficient and accurate simulation. The technical approach used focused on two related strategies, based on rank-reduction methods and reduced-order models. These methods construct surrogate solutions of parameter-dependent models by projection or interpolation into low-dimensional approximation spaces. Cost savings are achieved if the low-dimensional spaces can be identified and constructed efficiently and if the resulting low-dimensional algebraic systems can be solved cheaply. Accomplishments include: Theoretical and empirical demonstration of the effectiveness of fast multigrid solution strategies for computing low-rank representations of parameter-dependent solutions to discrete partial differential equations, including the first proof establishing so-called textbook convergence properties for low-rank methods. Development of efficient solution algorithms for solving nonlinear parameter-dependent partial differential equations used in models of fluid dynamics. Developent of efficient algorithms for low-rank representation of solutions of time-dependent simulations of fluid dynamics using multi-dimensional tensor representations of solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation

It is shown how the electronic equations of motion in extended Lagrangian Born–Oppenheimer molecular dynamics simulations can be integrated using low-rank approximations of the inverse Jacobian kernel. This kernel determines the metric tensor in the harmonic oscillator extension of the Lagrangian that drives the evolution of the electronic degrees of freedom. The proposed kernel approximation is derived from a pseudoinverse of a low-rank estimate of the Jacobian, which is expressed in terms of a generalized set of directional derivatives with directions that are given from a Krylov subspace approximation. The approach allows a tunable and adaptive approximation that can take advantage of efficient preconditioning techniques. The proposed kernel approximation for the integration of the electronic equations of motion makes it possible to apply extended Lagrangian first-principles molecular dynamics simulations to a broader range of problems, including reactive chemical systems with numerically sensitive and unsteady charge solutions. This can be achieved without requiring exact full calculations of the inverse Jacobian kernel in each time step or relying on iterative non-linear self-consistent field optimization of the electronic ground state prior to the force evaluations as in regular direct Born–Oppenheimer molecular dynamics. We note the low-rank approximation of the Jacobian is directly related to Broyden’s class of quasi-Newton algorithms and Jacobian-free Newton–Krylov methods and provides a complementary formulation for the solution of nonlinear systems of equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗