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DOE OSTI2025

A Scalable Interior‐Point Gauss–Newton Method for PDE‐Constrained Optimization With Bound Constraints

Here, we present a scalable approach to solve a class of partial differential equation (PDE)‐constrained optimization problems with bound constraints. This approach utilizes a robust full‐space interior‐point (IP)‐Gauss–Newton optimization method. To cope with the poorly‐conditioned IP‐Gauss–Newton saddle‐point linear systems that need to be solved approximately, once per optimization step, we propose two spectrally related preconditioners. These preconditioners leverage the limited informativeness of data in regularized PDE‐constrained optimization problems. A block Gauss–Seidel preconditioner is proposed for the GMRES‐based solution of the IP‐Gauss–Newton linear systems. It is shown, for a large‐class of PDE‐ and bound‐constrained optimization problems, that the spectrum of the block Gauss–Seidel preconditioned IP‐Gauss–Newton matrix is asymptotically independent of discretization and is not impacted by the ill‐conditioning that notoriously plagues interior‐point methods. We exploit symmetry of the IP‐Gauss–Newton linear systems and propose a regularization and log‐barrier Hessian preconditioner for the preconditioned conjugate gradient (PCG)‐based solution of the equivalent IP‐Gauss–Newton–Schur complement linear systems. The eigenvalues of the block Gauss–Seidel preconditioned IP‐Gauss–Newton matrix, that are not equal to one, are identical to the eigenvalues of the regularization and log‐barrier Hessian preconditioned Schur complement matrix. The scalability of the approach is demonstrated on two example problems. The numerical solution of these optimization problems is shown to require a discretization independent number of IP‐Gauss–Newton linear solves. Furthermore, the linear systems are solved in a discretization and IP ill‐conditioning independent number of preconditioned Krylov subspace iterations. The parallel scalability of the preconditioner, achieved via algebraic multigrid component solvers when applicable, and the aforementioned algorithmic scalability permits a parallel scalable means to compute solutions of a large class of PDE‐ and bound‐constrained problems.

PDE-constrained optimization↗

NASA NTRS1998

Time-resolved diffusion tomographic imaging in highly scattering turbid media

A method for imaging objects in highly scattering turbid media. According to one embodiment of the invention, the method involves using a plurality of intersecting source/detectors sets and time-resolving equipment to generate a plurality of time-resolved intensity curves for the diffusive component of light emergent from the medium. For each of the curves, the intensities at a plurality of times are then inputted into the following inverse reconstruction algorithm to form an image of the medium: X.sup.(k+1).spsp.T =?Y.sup.T W+X.sup.(k).spsp.T .LAMBDA.!?W.sup.T W+.LAMBDA.!.sup.-1 wherein W is a matrix relating output at detector position r.sub.d, at time t, to source at position r.sub.s, .LAMBDA. is a regularization matrix, chosen for convenience to be diagonal, but selected in a way related to the ratio of the noise, to fluctuations in the absorption (or diffusion) X.sub.j that we are trying to determine: .LAMBDA..sub.ij =.lambda..sub.j .delta..sub.ij with .lambda..sub.j = /<.DELTA.Xj.DELTA.Xj> Here Y is the data collected at the detectors, and X.sup.k is the kth iterate toward the desired absoption information.

Alfano, Robert R.↗

DOE OSTI2025

Neural network-based classification and regression of magnetohydrodynamic modes in tokamaks

We present a machine learning-based magnetohydrodynamic (MHD) classifier and regressor that utilizes real or complex-valued 3D magnetic sensor array data to determine neoclassical tearing mode (NTM) onset times in tokamaks with millisecond accuracy. The input dataset consists of poloidal profiles of complex Fourier amplitudes with an n = 1 toroidal mode number from 144 human-labeled ITER Baseline Scenario discharges in the DIII-D tokamak, spanning both tearing-dominated and sawtooth-dominated regimes. Since m, n = 2,1 NTMs frequently emerge alongside sawteeth at the same frequency in this scenario, the focus is on isolating the m = 1 and m = 2 components of the n = 1 MHD mode near the tearing onset. To improve model regularization and prediction stability, singular value decomposition was applied to balance the sawtooth and tearing datasets. The enriched datasets facilitated training neural networks that learn the key distinguishing features of sawtooth and tearing modes in the poloidal profiles of their magnetic amplitude and phase. When the modes occur independently, the networks achieve perfect classification due to the modes’ distinct characteristics and low measurement noise. In the more experimentally relevant case where both modes coexist, the networks maintain exceptional performance across key metrics. Tests on synthetic data with known ground truth demonstrate the superior accuracy of the neural network trained on complex-valued input compared to models using real amplitude, phase, or pseudo-complex data, achieving both a mean time delay and standard deviation below 1 ms. Notably, standard linear regression methods fitting the dominant singular modes to the data closely match the neural network’s performance. Applying these methods across a broad range of H-mode scenarios will enable future studies to systematically identify dominant NTM triggers as scenario-specific variables, paving the way for more effective tearing mode avoidance strategies in future fusion reactor designs.

machine learning↗

DOE OSTI2026

Overview of the MAST Upgrade physics programme: testing novel concepts at low aspect ratio to inform future devices

The research programme performed on the Mega Amp Spherical Tokamak (MAST) Upgrade experiment has made significant advances in developing the physics understanding of low aspect ratio tokamaks in support of the operation of ITER and design of fusion powerplants. High performance plasma scenarios have been developed to facilitate a broad programme of experiments, in which confinement is constrained by the presence of m/n = 2/1 modes that cause substantial losses of fast ions. The onset of these modes coincides with the q = 2 surface residing in a local minimum in the toroidal current density profile. The maximum electron temperature at the pedestal top, T e,ped is limited with gas fuelling to ∼350 eV to maintain regular ELMs; higher T e,ped results in a transition to a non-stationary ELM-free regime. The operational space of spherical tokamaks has been expanded into small and ELM-free regimes. Strong shaping of the last closed flux surface can induce a transition from large to small ELMs, and ELM suppression with resonant magnetic perturbations has been observed for the first time in a low aspect ratio tokamak. Negative triangularity shaping has induced a transition from ELMy H-mode to a high-performance L-mode regime for the first time in a low aspect ratio tokamak. In studies of fast ion confinement, losses of fast particles due to Global Alfvén Eigenmodes have been identified. Interactions between fast ions generated by off-axis neutral beam injection and thermal neutrals can result in significant losses of fast ions. Experiments with on- and off-axis neutral beam injection exhibit a flux pumping mechanism, where the central safety factor is held to ∼1 in the absence of sawteeth. In studies of pedestal physics, it has been found that elevated main chamber neutral pressures result in an increase in the electron density and reduction in the temperature at the pedestal top. Advances in understanding plasma exhaust include the integration of a high-performance plasma core with detached outer divertors in the X-point target configuration. A newly commissioned lower divertor cryopump reduces the lower divertor neutral pressure by up to 50%, with minimal effect on the main chamber or upper divertor. New measurements and SOLPS-ITER simulations emphasise the importance of plasma–neutral interactions on divertor detachment in the conditions accessible in experiments. Real-time control of the ionisation front location in both divertor chambers independently has been demonstrated in double null experiments, enabled by the tightly baffled divertor chambers.

MAST Upgrade↗

NASA NTRS1972

Applications of partial orderings to the study of positive definiteness, monotonicity, and convergence of iterative methods for linear systems.

Most of the known results concerning convergence of iterative methods for solving linear systems involve either positive definiteness or monotonicity. In this paper a new concept, called K-semipositivity, is introduced, which provides a link between convergence theory, monotonicity, and positive definiteness. By using this concept, together with partial orderings in Euclidean n-space, several new convergence theorems are proved. Application to Jacobi's methods and the theory of regular splittings shows the usefulness of these new results.

Vandergraft, J. S.↗

NASA NTRS2017

Reducing V&V Cost of Flight Critical Systems: Myth or Reality?

This paper presents an overview of NASA research program on the V&V of flight critical systems. Five years ago, NASA started an effort to reduce the cost and possibly increase the effectiveness of V&V for flight critical systems. It is the right time to take a look back and realize what progress has been made. This paper describes our overall approach and the tools introduced to address different phases of the software lifecycle. For example, we have improved testing by developing a statistical learning approach tor defining test cases. The tool automatically identifies possible unsafe conditions by analyzing outliers in output data; using an iterative learning process, it can then generate more test cases that represent potentially unsafe regions of operation. At the code level, we have developed and made available as open source a static analyzer for C and C++ programs called IKOS. We have shown that IKOS is very precise in the analysis of embedded C programs (very few false positives) and a bit less for regular C and C++ code. At the design level, in collaboration with our NRA partners, we have developed a suite of analysis tools for Simulink models. The analysis is done in a compositional framework for scalability.

Brat, Guillaume P.↗

DOE OSTI2023

Attentional Ptycho-Tomography (APT) for three-dimensional nanoscale X-ray imaging with minimal data acquisition and computation time

Abstract Noninvasive X-ray imaging of nanoscale three-dimensional objects, such as integrated circuits (ICs), generally requires two types of scanning: ptychographic, which is translational and returns estimates of the complex electromagnetic field through the IC; combined with a tomographic scan, which collects these complex field projections from multiple angles. Here, we present Attentional Ptycho-Tomography (APT), an approach to drastically reduce the amount of angular scanning, and thus the total acquisition time. APT is machine learning-based, utilizing axial self-Attention for Ptycho-Tomographic reconstruction. APT is trained to obtain accurate reconstructions of the ICs, despite the incompleteness of the measurements. The training process includes regularizing priors in the form of typical patterns found in IC interiors, and the physics of X-ray propagation through the IC. We show that APT with ×12 reduced angles achieves fidelity comparable to the gold standard Simultaneous Algebraic Reconstruction Technique (SART) with the original set of angles. When using the same set of reduced angles, then APT also outperforms Filtered Back Projection (FBP), Simultaneous Iterative Reconstruction Technique (SIRT) and SART. The time needed to compute the reconstruction is also reduced, because the trained neural network is a forward operation, unlike the iterative nature of these alternatives. Our experiments show that, without loss in quality, for a 4.48 × 93.2 × 3.92 µm 3 IC (≃6 × 10 8 voxels), APT reduces the total data acquisition and computation time from 67.96 h to 38 min. We expect our physics-assisted and attention-utilizing machine learning framework to be applicable to other branches of nanoscale imaging, including materials science and biological imaging.

47 OTHER INSTRUMENTATION↗

NASA NTRS1975

Inverse solutions for laminar boundary-layer flows with separation and reattachment

Numerical solutions of the laminar, incompressible boundary layer equations are presented for flows involving separation and reattachment. Regular solutions are obtained with an inverse approach in which either the displacement thickness or the skin friction is specified; the pressure is deduced from the solution. A vorticity-stream-function formulation of the boundary layer equations is used to eliminate the unknown pressure. Solutions of the resulting finite difference equations, in which the flow direction is taken into account, are obtained by several global iteration schemes which are stable and have unconditional diagonal dominance. Results are compared with Klineberg and Steger's separated boundary layer calculations, and with Briley's solution of Navier-Stokes equations for a separated region. In addition, an approximate technique is presented in which the streamwise convection of vorticity is set equal to zero in the reversed flow region; such a technique results in a quick forward marching procedure for separated flows.

Carter, J. E.↗

NASA NTRS1991

User's manual for tooth contact analysis of face-milled spiral bevel gears with given machine-tool settings

Research was performed to develop a computer program that will: (1) simulate the meshing and bearing contact for face milled spiral beval gears with given machine tool settings; and (2) to obtain the output, some of the data is required for hydrodynamic analysis. It is assumed that the machine tool settings and the blank data will be taken from the Gleason summaries. The theoretical aspects of the program are based on 'Local Synthesis and Tooth Contact Analysis of Face Mill Milled Spiral Bevel Gears'. The difference between the computer programs developed herein and the other one is as follows: (1) the mean contact point of tooth surfaces for gears with given machine tool settings must be determined iteratively, while parameters (H and V) are changed (H represents displacement along the pinion axis, V represents the gear displacement that is perpendicular to the plane drawn through the axes of the pinion and the gear of their initial positions), this means that when V differs from zero, the axis of the pionion and the gear are crossed but not intersected; (2) in addition to the regular output data (transmission errors and bearing contact), the new computer program provides information about the contacting force for each contact point and the sliding and the so-called rolling velocity. The following topics are covered: (1) instructions for the users as to how to insert the input data; (2) explanations regarding the output data; (3) numerical example; and (4) listing of the program.

Litvin, Faydor L.↗

NASA NTRSDate not supplied

Building Automation System Replacement and Improvements during Concurrent Integration and Testing for the Spacecraft Systems Development and Integration Facility

The Spacecraft Systems Development and Integration Facility (SSDIF), the premier cleanroom for NASA Goddard Space Flight Center (GSFC), has gone through multiple iterations of changes to its building automation system (BAS). NASA flight projects require more stringent environmental controls for temperature, humidity, air exchange rates, and pressurization. This led to increasingly difficult circumstances with replacing and improving the BAS during Integration and Testing (I&T) operations. The SSDIF was partially transitioned to a new BAS during November and December of 2023. Transition occurred in a live environment, while regular I&T activities resumed for the Roman Space Telescope. This resulted in the development and execution of a comprehensive method of procedure. Strategies such as sequencing equipment transition, and using temporary controls for critical equipment, avoided detriments to cleanroom environment. While the new BAS was being built, data points on the previous system would become obsolete, leading to data gaps and uncertainties. Critical data points were distinguished and trended on the new system, providing key insights on equipment functionality, while the BAS was completed. Control hunting and environmental deviations were persistent cases with the SSDIF. In some instances, proportional-integral-derivative (PID) tuning was implemented on current logic to bring smooth PID loop hunting. In other situations, controls logic was completely altered by changing setpoints or sequences. This provided greater laminar flow, more stable pressurization, and improved temperature and humidity controls. This paper documents the transitionary procedure to a new BAS, the improvements made, and challenges faced when altering a BAS during I&T operations.

Cleanroom↗

DOE OSTI2023

Optimal Frequency-domain Analysis for Spacecraft Time Series: Introducing the Missing-data Multitaper Power Spectrum Estimator

While the Lomb–Scargle periodogram is foundational to astronomy, it has a significant shortcoming: the variance in the estimated power spectrum does not decrease as more data are acquired. Statisticians have a 60 yr history of developing variance-suppressing power spectrum estimators, but most are not used in astronomy because they are formulated for time series with uniform observing cadence and without seasonal or daily gaps. Here we demonstrate how to apply the missing-data multitaper power spectrum estimator to spacecraft data with uniform time intervals between observations but missing data during thruster fires or momentum dumps. The F-test for harmonic components may be applied to multitaper power spectrum estimates to identify statistically significant oscillations that would not rise above a white noise–based false alarm probability. Multitapering improves the dynamic range of the power spectrum estimate and suppresses spectral window artifacts. We show that the multitaper–F-test combination applied to Kepler observations of KIC 6102338 detects differential rotation without requiring iterative sinusoid fitting and subtraction. Significant signals reside at harmonics of both fundamental rotation frequencies and suggest an antisolar rotation profile. Next we use the missing-data multitaper power spectrum estimator to identify the oscillation modes responsible for the complex "scallop-shell" shape of the K2 light curve of EPIC 203354381. We argue that multitaper power spectrum estimators should be used for all time series with regular observing cadence.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Solutions for laminar boundary layers with separation and reattachment

Numerical solutions of the laminar, incompressible boundary-layer equations are presented for flows involving separation and reattachment. Regular solutions are obtained with an inverse approach in which either the displacement thickness or the skin friction is specified, and the pressure is deduced from the solution. A stream function/vorticity formulation of the boundary-layer equations is used to eliminate the unknown pressure. Solutions of the resulting finite-difference equations, in which the flow direction is taken into account, are obtained by a successive column iteration scheme. Results are compared with Klineberg and Steger's (1974) separated boundary-layer calculations, and with Briley's (1971) solution of the Navier-Stokes equations for a separated region.

Carter, J. E.↗

NASA NTRS2020

Development of a Daily GRACE Mascon Solution for Terrestrial Water Storage

The Gravity Recovery and Climate Experiment (GRACE) and GRACE-Follow On missions have provided a global history of terrestrial water storage changes since 2002. Traditional GRACE products resolve monthly time-variable gravity at spatial resolutions of 300-500 km, with many recent efforts focusing on regularized mass concentration (mascon) solutions to better resolve signals spatially. However, monthly resolution inhibits the applicability of GRACE to investigations of sub-monthly signals. This study presents a new daily mass change solution estimated as deviations from the NASA Goddard Space Flight Center (GSFC) converged monthly mascon product and quantifies the fundamental trade-off between temporal and spatial resolution in GRACE-only solutions. As an iteration of the GSFC product, this daily solution represents a mixing of monthly information at higher relative spatial resolution with daily information at lower relative spatial resolution, resolving each temporal scale at the best resolution achievable without requiring hydrological model dependencies in the estimation. The resolution of the daily mascons is 300-400 km at high latitudes and 600-1,000 km lower, depending on each daily orbital track and the proximity of each mascon to constraint region boundaries (e.g., coastlines). Through simulations and model comparisons, we demonstrate that daily signals over areas larger than 400,000 km(2) are recoverable, with basins larger than 800,000 km(2) exhibiting strong signal recovery relative to leakage. This analysis establishes baselines for daily signal recovery from GRACE in the context of longer time scale solutions, characterizes leakage inherent in daily GRACE information, and creates new opportunities for applying GRACE to investigations of sub-monthly signals.

M. J. Croteau↗

NASA NTRS2002

The GEOS Retrospective Data Assimilation System: The 6-hour lag case

The fixed-lag Kalman smoother (FLKS) has been proposed as a framework to construct data assimilation procedures capable of producing high-quality climate research datasets. Fixed-lag Kalman smoother-based systems, referred to as retrospective data assimilation systems, are an extension to three-dimensional filtering procedures with the added capability of incorporating observations not only in the past and present time of the estimate, but also at future times. A variety of simplifications are necessary to render retrospective assimilation procedures practical. In this article, we present an FLKS-based retrospective data assimilation system implementation for the Goddard Earth Observing System (GOES) Data Assimilation System (DAS). The practicality of this implementation comes from the practicality of its underlying (filter) analysis system, i.e., the physical-space statistical analysis system (PSAS). The behavior of two schemes is studied here. The first retrospective analysis (RA) scheme is designed simply to update the regular PSAS analyses with observations available at times ahead of the regular analysis times. Although our GEOS DAS implementation is general, results are only presented for when observations 6-hours ahead of the analysis time are used to update the PSAS analyses and thereby to calculate the so-called lag-1 retrospective analyses. Consistency tests for this RA scheme show that the lag-1 retrospective analyses indeed have better 6-hour predictive skills than the predictions from the regular analyses. This motivates the introduction of the second retrospective analysis scheme which, at each analysis time, uses the 6-hour retrospective analysis to replace the first-guess normally used in the PSAS analysis, and therefore allows the calculation of a revised (filter) PSAS analysis. Since in this scheme the lag-1 retrospective analyses influence the filter results, this procedure is referred to as the retrospective-based iterative analysis (RIA) scheme. Results from the RIA scheme indicate its potential for improving the overall quality of the assimilation.

Zhu, Yan-Qiu↗

DOE OSTI2019

Saturated random packing built of arbitrary polygons under random sequential adsorption protocol

Random packings and their properties are a popular and active field of research. Numerical algorithms that can efficiently generate them are useful tools in their study. This paper focuses on random packings produced according to the random sequential adsorption (RSA) protocol. Developing the idea presented by G. Zhang, where saturated random packings built of regular polygons were studied, we create an algorithm that generates strictly saturated packings built of any polygons. Then, the algorithm was used to determine the packing fractions for arbitrary triangles. In this work, the highest mean packing density, 0.552 814 ± 0.000 063, was observed for triangles of side lengths 0.63 : 1 : 1. Additionally, microstructural properties of such packings, kinetics of their growth, as well as distributions of saturated packing fractions and the number of RSA iterations needed to reach saturation were analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

A least-squares finite element method based on the Helmholtz decomposition for hyperbolic balance laws

In this paper, a least-squares finite element method for scalar nonlinear hyperbolic balance laws is proposed and studied. The approach is based on a formulation that utilizes an appropriate Helmholtz decomposition of the flux vector and is related to the standard notion of a weak solution. This relationship, together with a corresponding connection to negative-norm least-squares, is described in detail. As a consequence, an important numerical conservation theorem is obtained, similar to the famous Lax–Wendroff theorem. The numerical conservation properties of the method in this paper do not fall precisely in the framework introduced by Lax and Wendroff, but they are similar in spirit as they guarantee that when L 2 convergence holds, the resulting approximations approach a weak solution to the hyperbolic problem. The least-squares functional is continuous and coercive in an H -1 -type norm, but not L 2 -coercive. Nevertheless, the L 2 convergence properties of the method are discussed. Convergence can be obtained either by an explicit regularization of the functional, that provides control of the L 2 norm, or by properly choosing the finite element spaces, providing implicit control of the L 2 norm. Numerical results for the inviscid Burgers equation with discontinuous source terms are shown, demonstrating the L 2 convergence of the obtained approximations to the physically admissible solution. The numerical method utilizes a least-squares functional, minimized on finite element spaces, and a Gauss–Newton technique with nested iteration. Finally, we believe that the linear systems encountered with this formulation are amenable to multigrid techniques and combining the method with adaptive mesh refinement would make this approach an efficient tool for solving balance laws (this is the focus of a future study).

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1983

Parallel architectures for iterative methods on adaptive, block structured grids

A parallel computer architecture well suited to the solution of partial differential equations in complicated geometries is proposed. Algorithms for partial differential equations contain a great deal of parallelism. But this parallelism can be difficult to exploit, particularly on complex problems. One approach to extraction of this parallelism is the use of special purpose architectures tuned to a given problem class. The architecture proposed here is tuned to boundary value problems on complex domains. An adaptive elliptic algorithm which maps effectively onto the proposed architecture is considered in detail. Two levels of parallelism are exploited by the proposed architecture. First, by making use of the freedom one has in grid generation, one can construct grids which are locally regular, permitting a one to one mapping of grids to systolic style processor arrays, at least over small regions. All local parallelism can be extracted by this approach. Second, though there may be a regular global structure to the grids constructed, there will be parallelism at this level. One approach to finding and exploiting this parallelism is to use an architecture having a number of processor clusters connected by a switching network. The use of such a network creates a highly flexible architecture which automatically configures to the problem being solved.

Gannon, D.↗

NASA NTRS2002

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called 'structured' (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗