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All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Fast, Conservative Algorithm for Solving the Transonic Full-Potential Equation

A fast, fully implicit approximate factorization algorithm designed to solve the conservative, transonic, full-potential equation in either two or three dimensions is described. The algorithm uses an upwind bias of the density coefficient for stability in supersonic regions. This provides an effective upwind difference of the streamwise terms for any orientation of the velocity vector (i.e., rotated differencing), thereby greatly enhancing the reliability of the present algorithm. A numerical transformation is used to establish an arbitrary body-fitted, finite-difference mesh. Computed results for both airfoils and simplified wings demonstrate substantial improvement in convergence speed for the new algorithm relative to standard successive-line over-relaxation algorithms.

Holst, Terry L.↗
NASA NTRS2020

The AERONET Version 3 Aerosol Retrieval Algorithm, Associated Uncertainties and Comparisons to Version 2

The Aerosol Robotic Network (AERONET) Version 3 (V3) aerosol retrieval algorithm is described, which is based on the Version 2 (V2) algorithm with numerous updates. Comparisons of V3 aerosol retrievals to those of V2 are presented, along with a new approach to estimate uncertainties in many of the retrieved aerosol parameters. Changes in the V3 aerosol retrieval algorithm include (1) a new polarized radiative transfer code (RTC), which replaced the scalar RTC of V2, (2) detailed characterization of gas absorption by adding NO2 and H2O to specify total gas absorption in the atmospheric column, specification of vertical profiles of all the atmospheric species, (3) new bidirectional reflectance distribution function (BRDF) parameters for land sites adopted from the MODIS BRDF/Albedo product, (4) a new version of the extraterrestrial solar flux spectrum, and (5) a new temperature correction procedure of both direct Sun and sky radiance measurements. The potential effect of each change in V3 on single scattering albedo (SSA) retrievals was analyzed. The operational almucantar retrievals of V2 versus V3 were compared for four AERONET sites: GSFC, Mezaira, Mongu, and Kanpur. Analysis showed very good agreement in retrieved parameters of the size distributions. Comparisons of SSA retrievals for dust aerosols (Mezaira) showed a good agreement in 440 nm SSA, while for longer wavelengths V3 SSAs are systematically higher than those of V2, with the largest mean difference at 675 nm due to cumulative effects of both extraterrestrial solar flux and BRDF changes. For non-dust aerosols, the largest SSA deviation is at 675 nm due to differences in extraterrestrial solar flux spectrums used in each version. Further, the SSA 675 nm mean differences are very different for weakly (GSFC) and strongly (Mongu) absorbing aerosols, which is explained by the lower sensitivity to a bias in aerosol scattering optical depth by less absorbing aerosols. A new hybrid (HYB) sky radiance measurement scan is introduced and discussed. The HYB combines features of scans in two different planes to maximize the range of scattering angles and achieve scan symmetry, thereby allowing for cloud screening and spatial averaging, which is an advantage over the principal plane scan that lacks robust symmetry. We show that due to an extended range of scattering angles, HYB SSA retrievals for dust aerosols exhibit smaller variability with solar zenith angles (SZAs) than those of almucantar (ALM), which allows extension of HYB SSA retrievals to SZAs less than 50∘ to as small as 25∘. The comparison of SSA retrievals from closely time-matched HYB and ALM scans in the 50 to 75∘ SZA range showed good agreement with the differences below ∼0.005. We also present an approach to estimate retrieval uncertainties which utilizes the variability in retrieved parameters generated by perturbing both measurements and auxiliary input parameters as a proxy for retrieval uncertainty. The perturbations in measurements and auxiliary inputs are assumed as estimated biases in aerosol optical depth (AOD), radiometric calibration of sky radiances combined with solar spectral irradiance, and surface reflectance. For each set of Level 2 Sun/sky radiometer observations, 27 inputs corresponding to 27 combinations of biases were produced and separately inverted to generate the following statistics of the inversion results: average, standard deviation, minimum and maximum values. From these statistics, standard deviation (labeled U27) is used as a proxy for estimated uncertainty, and a lookup table (LUT) approach was implemented to reduce the computational time. The U27 climatological LUT was generated from the entire AERONET almucantar (1993–2018) and hybrid (2014–2018) scan databases by binning U27s in AOD (440 nm), Angström exponent (AE, 440–870 nm), and SSA (440, 675, 870, 1020 nm). Using this LUT approach, the uncertainty estimates U27 for each individual V3 Level 2 retrieval can be obtained by interpolation using the corresponding measured and inverted combination of AOD, AE, and SSA.

Aliaksandr Siniuk↗
DOE OSTI2022

A Higher Order, Stable Partitioned Scheme for Fluid-Structure Interaction Problems

Although still a very active area of research with many open questions, there exist highly-accurate and efficient algorithms for numerically estimating solutions to the equations of fluid motion. Similarly, great strides have been made in numerically modeling the motion of solids. However, there exist many practical applications where one must solve both fluid and structure in tandem. There is a gap in the literature for high order unconditionally stable partitioned algorithms for problems of this type. We investigate a new partitioned scheme which shows promise in filling this gap. We use a finite-element-based model with an added mass approach on problems coupling the Euler beam equation with the incompressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Numerical Solution of the Steady-State Network Flow Equations for a Non-Ideal Gas

Herein we formulate a steady-state network flow problem for non-ideal gas that relates injection rates and nodal pressures in the network to flows in pipes. For this problem, we present and prove a theorem on uniqueness of generalized solution for a broad class of non-ideal pressure-density relations that satisfy a monotonicity property. Further, we develop a Newton-Raphson algorithm for numerical solution of the steady-state problem, which is made possible by a systematic non-dimensionalization of the equations. The developed algorithm has been extensively tested on benchmark instances and shown to converge robustly to a generalized solution. Previous results [1]-[4], indicate that the steady-state network flow equations for an ideal gas are difficult to solve by the Newton-Raphson method because of its extreme sensitivity to the initial guess. In contrast, we find that non-dimensionalization of the steady-state problem is key to robust convergence of the Newton-Raphson method. We identify criteria based on the uniqueness of solutions under which the existence of a non-physical generalized solution found by a non-linear solver implies non-existence of a physical solution, i.e., infeasibility of the problem. Finally, we compare pressure and flow solutions based on ideal and non-ideal equations of state to demonstrate the need to apply the latter in practice. The solver developed in this article is open-source and is made available for both the academic and research communities as well as the industry.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2019

Pterodactyl: An Uncoupled Range Control Approach to Fully Numerical Predictor-Corrector Entry Guidance

Entry, descent, and landing (EDL) has been identified as a core area of investment in NASA's Strategic Technology Investment Plan (NASA STIP). STIP lists the space technologies needed to help achieve NASA's science, technology, and exploration goals across the agency. Within the EDL core area, deployable hypersonic decelerators, also known as deployable entry vehicles (DEVs), have been identified as an area of investment, due to its potential to revolutionize payload delivery methods to Earth and other planets. These vehicles, which can deploy their heat shields or alter their shape before entry, exploit an increased and more effective drag ratio by using less mass than traditional blunt body vehicles with rigid aeroshells. DEVs like Adaptive Deployable Entry and Placement Technology (ADEPT) and Hypersonic Inflatable Aerodynamic Decelerator (HIAD) have demonstrated the capability of transporting the equivalent science payloads of blunt body rigid aeroshells, while using a significantly smaller diameter when stowed within a launch vehicle. While DEVs' increased energy dissipation for less mass is an attractive feature, their ability to contract and expand would require advancements in the current state-of-the-art guidance and control (G&C) architectures used by traditional rigid vehicles. Pterodactyl, a project funded by NASA's Space Technology Mission Directorate (STMD), aims to provide feasible integrated G&C solutions for DEVs, complete with optimized vehicle designs and packaging analyses. Structural and aerodynamic analyses for the explored control systems suggested a need for a bank angle guidance algorithm, a heritage guidance approach that has been used in many entry precision targeting vehicles, as well as an additional need for the development of a non-bank angle guidance. For this reason, Pterodactyl will consider four different G&C configurations during its design phase: i) a reaction control system for bank (sigma) control, ii) a mass movement system for angle of attack (alpha) sideslip (beta) control, iii) flaps for alpha - beta control, and iv) flaps for sigma control. To increase the applicability of each proposed integrated G&C architecture, an 11 km/s lunar return demonstration mission is selected to stress the developed technology capability. The Lifting Nano-ADEPT (LNA) vehicle is chosen as the DEV to demonstrate the integrated solutions. This paper will detail the trajectory design for a lunar return mission, using the validated bank control guidance algorithm Fully Numerical Predictor-Corrector Entry Guidance (FNPEG) and a newly developed guidance algorithm: FNPEG Uncoupled Range Control (URC). FNPEG-URC diverges from traditional bank angle guidances by producing alpha and beta commands to thereby decouple downrange and crossrange control. This presentation will discuss the development and overall performance of FNPEG and FNPEG-URC for each of the four G&C configurations. Successful G&C configurations are defined as those that can deliver payloads to the intended descent and landing site while abiding by trajectory constraints in the face of dispersions.

Johnson, Breanna↗
NASA NTRS1976

A numerical comparison of discrete Kalman filtering algorithms - An orbit determination case study

An improved Kalman filter algorithm based on a modified Givens matrix triangularization technique is proposed for solving a nonstationary discrete-time linear filtering problem. The proposed U-D covariance factorization filter uses orthogonal transformation technique; measurement and time updating of the U-D factors involve separate application of Gentleman's fast square-root-free Givens rotations. Numerical stability and accuracy of the algorithm are compared with those of the conventional and stabilized Kalman filters and the Potter-Schmidt square-root filter, by applying these techniques to a realistic planetary navigation problem (orbit determination for the Saturn approach phase of the Mariner Jupiter-Saturn Mission, 1977). The new algorithm is shown to combine the numerical precision of square root filtering with the efficiency of the original Kalman algorithm.

Thornton, C. L.↗
DOE OSTI2024

Infinite quantum signal processing

Quantum signal processing (QSP) represents a real scalar polynomial of degree d using a product of unitary matrices of size 2 × 2 , parameterized by ( d + 1 ) real numbers called the phase factors. This innovative representation of polynomials has a wide range of applications in quantum computation. When the polynomial of interest is obtained by truncating an infinite polynomial series, a natural question is whether the phase factors have a well defined limit as the degree d → ∞ . While the phase factors are generally not unique, we find that there exists a consistent choice of parameterization so that the limit is well defined in the ℓ 1 space. This generalization of QSP, called the infinite quantum signal processing, can be used to represent a large class of non-polynomial functions. Our analysis reveals a surprising connection between the regularity of the target function and the decay properties of the phase factors. Our analysis also inspires a very simple and efficient algorithm to approximately compute the phase factors in the ℓ 1 space. The algorithm uses only double precision arithmetic operations, and provably converges when the ℓ 1 norm of the Chebyshev coefficients of the target function is upper bounded by a constant that is independent of d . This is also the first numerically stable algorithm for finding phase factors with provable performance guarantees in the limit d → ∞ .

Dong, Yulong [Department of Mathematics, Universit↗
DOE OSTI2020

Bayesian inference of Stochastic reaction networks using Multifidelity Sequential Tempered Markov Chain Monte Carlo

Stochastic reaction network models are often used to explain and predict the dynamics of gene regulation in single cells.These models usually involve several parameters, such as the kinetic rates of chemical reactions, that are not directly measurable and must be inferred from experimental data. Bayesian inference provides a rigorous probabilistic frame-work for identifying these parameters by finding a posterior parameter distribution that captures their uncertainty.Traditional computational methods for solving inference problems such as Markov Chain Monte Carlo methods based on classical Metropolis-Hastings algorithm involve numerous serial evaluations of the likelihood function, which in turn requires expensive forward solutions of the chemical master equation (CME). We propose an alternate approach based on a multifidelity extension of the Sequential Tempered Markov Chain Monte Carlo (ST-MCMC) sampler. This algorithm is built upon Sequential Monte Carlo and solves the Bayesian inference problem by decomposing it into a sequence of efficiently solved subproblems that gradually increase both model fidelity and the influence of the observed data. We reformulate the finite state projection (FSP) algorithm, a well-known method for solving the CME, to produce a hierarchy of surrogate master equations to be used in this multifidelity scheme. To determine the appropriate fidelity, we introduce a novel information-theoretic criteria that seeks to extract the most information about the ultimate Bayesian posterior from each model in the hierarchy without inducing significant bias. This novel sampling scheme is tested with high performance computing resources using biologically relevant problems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

An unconditionally stable staggered algorithm for transient finite element analysis of coupled thermoelastic problems

An unconditionally stable second order accurate implicit-implicit staggered procedure for the finite element solution of fully coupled thermoelasticity transient problems is proposed. The procedure is stabilized with a semi-algebraic augmentation technique. A comparative cost analysis reveals the superiority of the proposed computational strategy to other conventional staggered procedures. Numerical examples of one and two-dimensional thermomechanical coupled problems demonstrate the accuracy of the proposed numerical solution algorithm.

Farhat, C.↗
NASA NTRS1991

An unconditionally stable staggered algorithm for transient finite element analysis of coupled thermoelastic problems

An unconditionally stable second order accurate implicit-implicit staggered procedure for the finite element solution of fully coupled thermoelasticity transient problems is proposed. The procedure is stabilized with a semi-algebraic augmentation technique. A comparative cost analysis reveals the superiority of the proposed computational strategy to other conventional staggered procedures. Numerical examples of one- and two-dimensional thermomechanical coupled problems demonstrate the accuracy of the proposed numerical solution algorithm.

Farhat, Charbel↗
DOE OSTI2022

Expedited Real Time Processing for the NETL HYPER Cyber-Physical System (Final Report)

The primary objective of the proposed project was to provide the National Energy Technology Laboratory’s Hybrid Performance (Hyper) Facility the needed numerical methods algorithm(s), software development and implementation support to enact real time cyber-physical systems (CPSs) that simulate process dynamics on the order of five milliseconds or smaller. The proposed paths forward comprised three distinct approaches to hasten transient simulations. They fell under the numerical methods categorical options of: 1) optimizing key parameters within the facility’s pre-existing real time processing scheme; 2) introducing an “informed” processing approach wherein a priori computations expedite real time attempts; and 3) implementing alternatives to the employed explicit-implicit blended finite difference (spatio-temporal) approach. Each of these three classes were proposed independently as options for improvement, yet in some cases one class of approach could have complemented another.

20 FOSSIL-FUELED POWER PLANTS↗
NASA NTRS2012

Adaptive Aft Signature Shaping of a Low-Boom Supersonic Aircraft Using Off-Body Pressures

The design and optimization of a low-boom supersonic aircraft using the state-of-the- art o -body aerodynamics and sonic boom analysis has long been a challenging problem. The focus of this paper is to demonstrate an e ective geometry parameterization scheme and a numerical optimization approach for the aft shaping of a low-boom supersonic aircraft using o -body pressure calculations. A gradient-based numerical optimization algorithm that models the objective and constraints as response surface equations is used to drive the aft ground signature toward a ramp shape. The design objective is the minimization of the variation between the ground signature and the target signature subject to several geometric and signature constraints. The target signature is computed by using a least-squares regression of the aft portion of the ground signature. The parameterization and the deformation of the geometry is performed with a NASA in- house shaping tool. The optimization algorithm uses the shaping tool to drive the geometric deformation of a horizontal tail with a parameterization scheme that consists of seven camber design variables and an additional design variable that describes the spanwise location of the midspan section. The demonstration cases show that numerical optimization using the state-of-the-art o -body aerodynamic calculations is not only feasible and repeatable but also allows the exploration of complex design spaces for which a knowledge-based design method becomes less effective.

Ordaz, Irian↗
NASA NTRS1975

A general algorithm using finite element method for aerodynamic configurations at low speeds

A finite element algorithm for numerical simulation of two-dimensional, incompressible, viscous flows was developed. The Navier-Stokes equations are suitably modelled to facilitate direct solution for the essential flow parameters. A leap-frog time differencing and Galerkin minimization of these model equations yields the finite element algorithm. The finite elements are triangular with bicubic shape functions approximating the solution space. The finite element matrices are unsymmetrically banded to facilitate savings in storage. An unsymmetric L-U decomposition is performed on the finite element matrices to obtain the solution for the boundary value problem.

Balasubramanian, R.↗
DOE OSTI2022

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Optimal design of solidification processes

An optimal design algorithm is presented for the analysis of general solidification processes, and is demonstrated for the growth of GaAs crystals in a Bridgman furnace. The system is optimal in the sense that the prespecified temperature distribution in the solidifying materials is obtained to maximize product quality. The optimization uses traditional numerical programming techniques which require the evaluation of cost and constraint functions and their sensitivities. The finite element method is incorporated to analyze the crystal solidification problem, evaluate the cost and constraint functions, and compute the sensitivities. These techniques are demonstrated in the crystal growth application by determining an optimal furnace wall temperature distribution to obtain the desired temperature profile in the crystal, and hence to maximize the crystal's quality. Several numerical optimization algorithms are studied to determine the proper convergence criteria, effective 1-D search strategies, appropriate forms of the cost and constraint functions, etc. In particular, we incorporate the conjugate gradient and quasi-Newton methods for unconstrained problems. The efficiency and effectiveness of each algorithm is presented in the example problem.

Dantzig, Jonathan A.↗
DOE OSTI2022

Multivariable quantum signal processing (M-QSP): prophecies of the two-headed oracle

Recent work shows that quantum signal processing (QSP) and its multi-qubit lifted version, quantum singular value transformation (QSVT), unify and improve the presentation of most quantum algorithms. QSP/QSVT characterize the ability, by alternating ansätze, to obliviously transform the singular values of subsystems of unitary matrices by polynomial functions; these algorithms are numerically stable and analytically well-understood. That said, QSP/QSVT require consistent access to a single oracle, saying nothing about computing joint properties of two or more oracles; these can be far cheaper to determine given an ability to pit oracles against one another coherently. This work introduces a corresponding theory of QSP over multiple variables: M-QSP. Surprisingly, despite the non-existence of the fundamental theorem of algebra for multivariable polynomials, there exist necessary and sufficient conditions under which a desired stable multivariable polynomial transformation is possible. Moreover, the classical subroutines used by QSP protocols survive in the multivariable setting for non-obvious reasons, and remain numerically stable and efficient. Up to a well-defined conjecture, we give proof that the family of achievable multivariable transforms is as loosely constrained as could be expected. The unique ability of M-QSP to obliviously approximate joint functions of multiple variables coherently leads to novel speedups incommensurate with those of other quantum algorithms, and provides a bridge from quantum algorithms to algebraic geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Navier-Stokes analysis of solid propellant rocket motor internal flows

A multidimensional implicit Navier-Stokes analysis that uses numerical solution of the ensemble-averaged Navier-Stokes equations in a nonorthogonal, body-fitted, cylindrical coordinate system has been applied to the simulation of the steady mean flow in solid propellant rocket motor chambers. The calculation procedure incorporates a two-equation (k-epsilon) turbulence model and utilizes a consistently split, linearized block-implicit algorithm for numerical solution of the governing equations. The code was validated by comparing computed results with the experimental data obtained in cylindrical-port cold-flow tests. The agreement between the computed and experimentally measured mean axial velocities is excellent. The axial location of transition to turbulent flow predicted by the two-equation (k-epsilon) turbulence model used in the computations also agrees well with the experimental data. Computations performed to simulate the axisymmetric flowfield in the vicinity of the aft field joint in the Space Shuttle solid rocket motor using 14,725 grid points show the presence of a region of reversed axial flow near the downstream edge of the slot.

Sabnis, J. S.↗
DOE OSTI2026

ZEUS: An Efficient GPU Optimization Method Integrating PSO, BFGS, and Automatic Differentiation

We introduce a novel, efficient computational method, ZEUS, for numerical optimization, and provide an open-source implementation. It has four key ingredients: (1) particle swarm optimization (PSO), (2) the use of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, (3) automatic differentiation (AD), and (4) GPUs. Our approach addresses the computational challenges inherent in high-dimensional, non-convex optimization problems. In the first phase of the algorithm, we get a potentially good set of starting points using PSO. Thereafter, we run BFGS independently in parallel from these starting points. BFGS is one of the best-performing algorithms for numerical optimization. However, it requires the gradient of the function being optimized. ZEUS integrates automatic differentiation into BFGS thus avoiding the need for the user to calculate derivatives explicitly. The use of GPUs allows ZEUS to speed up the calculations substantially. We carry out systematic studies to explore the trade-offs between the number of PSO iterations taken, starting points, and BFGS iteration depth. We show that a handful of iterations of PSO can improve global convergence when combined with BFGS. We also present performance studies using common test functions. The source code can be found at https://github.com/fnal-numerics/global-optimizer-gpu.

Soos, Dominik [Old Dominion U.]↗