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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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NASA NTRS1992

Loop transfer recovery for general nonminimum phase discrete time systems. II - Design

The authors consider the design of controllers for the recovery of target loop transfer function or sensitivity and complementary sensitivity functions for general nonminimum phase discrete time systems. The necessary design constraints and the available design freedom are reviewed. In view of the available freedom, possible specifications on the eigenstructure of the observer dynamic matrix are formulated. Three different types of controllers which are respectively based on prediction, current, and reduced-order estimators are considered. For each one of those controllers, three different design techniques are developed. The first one is an eigenstructure assignment scheme, while the other two are optimization-based designs. The eigenstructure assignment method yields a controller design which achieves any chosen recovery error matrix among a set of admissible recovery error matrices. On the other hand, one of the optimization-based design methods leads to a controller that achieves a recovery error matrix having the infimum H-infinity norm, while the other does the same except it achieves a recovery error matrix having the infimum H2 norm.

Chen, Ben M.↗
DOE OSTI2026

AutoLabs: cognitive multi-agent systems with self-correction for autonomous chemical experimentation

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges. In this work, we introduce AutoLabs, a self-correcting, multi-agent architecture designed to autonomously translate natural-language instructions into executable protocols for a high-throughput liquid handler. The system engages users in dialogue, decomposes experimental goals into discrete tasks for specialized agents, performs tool-assisted stoichiometric calculations, and iteratively self-corrects its output before generating a hardware-ready file. We present a comprehensive evaluation framework featuring five benchmark experiments of increasing complexity, from simple sample preparation to multi-plate timed syntheses. Through a systematic ablation study of 20 agent configurations, we assess the impact of reasoning capacity, architectural design (single- vs. multi-agent), tool use, and self-correction mechanisms. Our results demonstrate that agent reasoning capacity is the most critical factor for success, reducing quantitative errors in chemical amounts (nRMSE) by over 85% in complex tasks. When combined with a multi-agent architecture and iterative self-correction, AutoLabs approaches expert-authored reference procedures on the benchmark (F1-score > 0.89) on challenging multi-plate syntheses. These findings establish a clear blueprint for developing robust and trustworthy AI partners for autonomous laboratories, highlighting the synergistic effects of modular design, advanced reasoning, and self-correction to ensure both performance and reliability in high-stakes scientific applications. Code: https://github.com/pnnl/autolabs

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Design considerations for a real-time ocular counterroll instrument

A real-time algorithm for measuring three-dimensional movement of the human eye, especially torsional movement, is presented. As its input, the system uses images of the eyeball taken at video rate. The amount of horizontal and vertical movement is extracted using a pupil tracking technique. The torsional movement is then measured by computing the discrete cross-correlation function between the circular samples of successive images of the iris patterns and searching for the position of the peak of the function. A local least square interpolation around the peak of the cross-correlation function is used to produce nearly unbiased estimates of torsion angle with accuracy of about 3-4 arcmin. Accuracies of better than 0.03 deg are achievable in torsional measurement with SNR higher than 36 dB. Horizontal and vertical rotations of up to + or - 13 deg can occur simultaneously with torsion without introducing any appreciable error in the counterrolling measurement process.

Hatamian, M.↗
NASA NTRS1989

Assessment of numerical techniques for unsteady flow calculations

The characteristics of unsteady flow motions have long been a serious concern in the study of various fluid dynamic and combustion problems. With the advancement of computer resources, numerical approaches to these problems appear to be feasible. The objective of this paper is to assess the accuracy of several numerical schemes for unsteady flow calculations. In the present study, Fourier error analysis is performed for various numerical schemes based on a two-dimensional wave equation. Four methods sieved from the error analysis are then adopted for further assessment. Model problems include unsteady quasi-one-dimensional inviscid flows, two-dimensional wave propagations, and unsteady two-dimensional inviscid flows. According to the comparison between numerical and exact solutions, although second-order upwind scheme captures the unsteady flow and wave motions quite well, it is relatively more dissipative than sixth-order central difference scheme. Among various numerical approaches tested in this paper, the best performed one is Runge-Kutta method for time integration and six-order central difference for spatial discretization.

Hsieh, Kwang-Chung↗
NASA NTRS1991

Development of iterative techniques for the solution of unsteady compressible viscous flows

Efficient iterative solution methods are being developed for the numerical solution of two- and three-dimensional compressible Navier-Stokes equations. Iterative time marching methods have several advantages over classical multi-step explicit time marching schemes, and non-iterative implicit time marching schemes. Iterative schemes have better stability characteristics than non-iterative explicit and implicit schemes. Thus, the extra work required by iterative schemes can also be designed to perform efficiently on current and future generation scalable, missively parallel machines. An obvious candidate for iteratively solving the system of coupled nonlinear algebraic equations arising in CFD applications is the Newton method. Newton's method was implemented in existing finite difference and finite volume methods. Depending on the complexity of the problem, the number of Newton iterations needed per step to solve the discretized system of equations can, however, vary dramatically from a few to several hundred. Another popular approach based on the classical conjugate gradient method, known as the GMRES (Generalized Minimum Residual) algorithm is investigated. The GMRES algorithm was used in the past by a number of researchers for solving steady viscous and inviscid flow problems with considerable success. Here, the suitability of this algorithm is investigated for solving the system of nonlinear equations that arise in unsteady Navier-Stokes solvers at each time step. Unlike the Newton method which attempts to drive the error in the solution at each and every node down to zero, the GMRES algorithm only seeks to minimize the L2 norm of the error. In the GMRES algorithm the changes in the flow properties from one time step to the next are assumed to be the sum of a set of orthogonal vectors. By choosing the number of vectors to a reasonably small value N (between 5 and 20) the work required for advancing the solution from one time step to the next may be kept to (N+1) times that of a noniterative scheme. Many of the operations required by the GMRES algorithm such as matrix-vector multiplies, matrix additions and subtractions can all be vectorized and parallelized efficiently.

Sankar, Lakshmi N.↗
NASA NTRS2005

Computation of Sound Propagation by Boundary Element Method

This report documents the development of a Boundary Element Method (BEM) code for the computation of sound propagation in uniform mean flows. The basic formulation and implementation follow the standard BEM methodology; the convective wave equation and the boundary conditions on the surfaces of the bodies in the flow are formulated into an integral equation and the method of collocation is used to discretize this equation into a matrix equation to be solved numerically. New features discussed here include the formulation of the additional terms due to the effects of the mean flow and the treatment of the numerical singularities in the implementation by the method of collocation. The effects of mean flows introduce terms in the integral equation that contain the gradients of the unknown, which is undesirable if the gradients are treated as additional unknowns, greatly increasing the sizes of the matrix equation, or if numerical differentiation is used to approximate the gradients, introducing numerical error in the computation. It is shown that these terms can be reformulated in terms of the unknown itself, making the integral equation very similar to the case without mean flows and simple for numerical implementation. To avoid asymptotic analysis in the treatment of numerical singularities in the method of collocation, as is conventionally done, we perform the surface integrations in the integral equation by using sub-triangles so that the field point never coincide with the evaluation points on the surfaces. This simplifies the formulation and greatly facilitates the implementation. To validate the method and the code, three canonic problems are studied. They are respectively the sound scattering by a sphere, the sound reflection by a plate in uniform mean flows and the sound propagation over a hump of irregular shape in uniform flows. The first two have analytical solutions and the third is solved by the method of Computational Aeroacoustics (CAA), all of which are used to compare the BEM solutions. The comparisons show very good agreements and validate the accuracy of the BEM approach implemented here.

Guo, Yueping↗
NASA NTRS2003

Sensitivity Studies for Space-based Measurement of Atmospheric Total Column Carbon Dioxide Using Reflected Sunlight

A series of sensitivity studies is carried out to explore the feasibility of space-based global carbon dioxide (CO2) measurements for global and regional carbon cycle studies. The detection method uses absorption of reflected sunlight in the CO2 vibration-rotation band at 1.58 microns. The sensitivities of the detected radiances are calculated using the line-by-line model (LBLRTM), implemented with the DISORT (Discrete Ordinates Radiative Transfer) model to include atmospheric scattering in this band. The results indicate that (a) the small (approx.1%) changes in CO2 near the Earth's surface are detectable in this CO2 band provided adequate sensor signal-to-noise ratio and spectral resolution are achievable; (b) the radiance signal or sensitivity to CO2 change near the surface is not significantly diminished even in the presence of aerosols and/or thin cirrus clouds in the atmosphere; (c) the modification of sunlight path length by scattering of aerosols and cirrus clouds could lead to large systematic errors in the retrieval; therefore, ancillary aerosol/cirrus cloud data are important to reduce retrieval errors; (d) CO2 retrieval requires good knowledge of the atmospheric temperature profile, e.g. approximately 1K RMS error in layer temperature; (e) the atmospheric path length, over which the CO2 absorption occurs, must be known in order to correctly interpret horizontal gradients of CO2 from the total column CO2 measurement; thus an additional sensor for surface pressure measurement needs to be attached for a complete measurement package.

Mao, Jianping↗
DOE OSTI2026

Scattering phase shift in quantum mechanics on quantum computers

Here, we investigate the feasibility of extracting infinite volume scattering phase shift on quantum computers in a simple one-dimensional quantum mechanical model, using the formalism established in the work by Guo and Gasparian [Phys. Rev. D 108, 074504 (2023)] that relates the integrated correlation functions for a trapped system to the infinite volume scattering phase shifts through a weighted integral. The system is first discretized in a finite box with periodic boundary conditions, and the formalism in real time is verified by employing a contact interaction potential with exact solutions. Quantum circuits are then designed and constructed to implement the formalism on current quantum computing architectures. To overcome the fast oscillatory behavior of the integrated correlation functions in real-time simulation, different methods of postdata analysis are proposed and discussed. Test results on IBM hardware show that good agreement can be achieved with two qubits, but complete failure ensues with three qubits due to two-qubit gate operation errors and thermal relaxation errors.

Guo, Peng [Dakota State Univ., Madison, SD (United↗
DOE OSTI2025

Establishing Models for Digital Twin of Hydropower Systems Using Probability Density Function Shaping

This paper introduces a digital twin modeling method for hydropower systems with Kaplan turbines using probability density function (PDF) shaping. We first use multilayer perceptron (MLP) model to build the discretized openloop Kaplan unit, where the MLP is trained by historical data. Then we use a proportional integral double derivative (PIDD) controller and a lead-lag exciter to test the obtained digital twin model in a closed-loop fashion. Simulation results show that the proposed digital twin modeling method can accurately capture the dynamics of the Kaplan hydropower unit. Finally, we show that the obtained digital twin can help to optimize the PIDD parameters. Compared with the original PIDD controller, the optimized one can achieve an over 90% improvement on the mean square tracking error.

Yin, Zhun [New York University]↗
DOE OSTI2024

Transfer learning for metamaterial design and simulation

Abstract We demonstrate transfer learning as a tool to improve the efficacy of training deep learning models based on residual neural networks (ResNets). Specifically, we examine its use for study of multi-scale electrically large metasurface arrays under open boundary conditions in electromagnetic metamaterials. Our aim is to assess the efficiency of transfer learning across a range of problem domains that vary in their resemblance to the original base problem for which the ResNet model was initially trained. We use a quasi-analytical discrete dipole approximation (DDA) method to simulate electrically large metasurface arrays to obtain ground truth data for training and testing of our deep neural network. Our approach can save significant time for examining novel metasurface designs by harnessing the power of transfer learning, as it effectively mitigates the pervasive data bottleneck issue commonly encountered in deep learning. We demonstrate that for the best case when the transfer task is sufficiently similar to the target task, a new task can be effectively trained using only a few data points yet still achieve a test mean absolute relative error of 3 % with a pre-trained neural network, realizing data reduction by a factor of 1000.

Peng, Rixi↗
DOE OSTI2024

Sound propagation in realistic interactive 3D scenes with parameterized sources using deep neural operators

We address the challenge of acoustic simulations in three-dimensional (3D) virtual rooms with parametric source positions, which have applications in virtual/augmented reality, game audio, and spatial computing. The wave equation can fully describe wave phenomena such as diffraction and interference. However, conventional numerical discretization methods are computationally expensive when simulating hundreds of source and receiver positions, making simulations with parametric source positions impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with parametric source positions, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 to 0.10 Pa. Notably, our method signifies a paradigm shift as—to our knowledge—no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2001

Additive Runge-Kutta Schemes for Convection-Diffusion-Reaction Equations

Additive Runge-Kutta (ARK) methods are investigated for application to the spatially discretized one-dimensional convection-diffusion-reaction (CDR) equations. First, accuracy, stability, conservation, and dense output are considered for the general case when N different Runge-Kutta methods are grouped into a single composite method. Then, implicit-explicit, N = 2, additive Runge-Kutta ARK2 methods from third- to fifth-order are presented that allow for integration of stiff terms by an L-stable, stiffly-accurate explicit, singly diagonally implicit Runge-Kutta (ESDIRK) method while the nonstiff terms are integrated with a traditional explicit Runge-Kutta method (ERK). Coupling error terms are of equal order to those of the elemental methods. Derived ARK2 methods have vanishing stability functions for very large values of the stiff scaled eigenvalue, z(exp [I]) goes to infinity, and retain high stability efficiency in the absence of stiffness, z(exp [I]) goes to zero. Extrapolation-type stage-value predictors are provided based on dense-output formulae. Optimized methods minimize both leading order ARK2 error terms and Butcher coefficient magnitudes as well as maximize conservation properties. Numerical tests of the new schemes on a CDR problem show negligible stiffness leakage and near classical order convergence rates. However, tests on three simple singular-perturbation problems reveal generally predictable order reduction. Error control is best managed with a PID-controller. While results for the fifth-order method are disappointing, both the new third- and fourth-order methods are at least as efficient as existing ARK2 methods while offering error control and stage-value predictors.

Kennedy, Christopher A.↗
NASA NTRS2018

Quantification of Error Associated with Using Misaligned Meshes in Continuum Damage Mechanics Material Models for Matrix Crack Growth Predictions in Composites

The ability of a material model to capture in-plane matrix mode I and mode II crack growth is an essential component for modeling ply level damage evolution in composite structures. Previous studies using a continuum damage mechanics (CDM) approach have shown success in satisfying benchmark solutions for mode I and II crack growth. However, success was shown using a fiber-aligned meshing strategy, which encourages matrix cracks to propagate in a single band of elements, along the fiber direction. Generating a fiber-aligned mesh becomes a highly involved process for laminates including off-axis (non 0° or 90°) plies. The objective of this study is to quantify the effect of non-fiber aligned mesh discretization on predictions of in-plane matrix crack propagation. The approach taken incrementally varies the mesh orientation angle relative to the fiber orientation; more specifically, misaligned meshes are used to quantify the effect of element angle orientation relative to the initial crack orientation on the energy released during matrix crack propagation simulations using a CDM method. CDM solutions obtained with the misaligned meshes are evaluated against known benchmarks for mode I and II matrix crack growth. The CDM solutions reveal a near-polynomial trend of increased predicted failure stress with increased mesh misalignment angle; hence implying a potential relationship between element orientation angle and apparent fracture toughness.

Justusson, Brian↗
DOE OSTI2021

Estimating Leaf Area Index in Row Crops Using Wheel-Based and Airborne Discrete Return Light Detection and Ranging Data

Leaf area index (LAI) is an important variable for characterizing plant canopy in crop models. It is traditionally defined as the total one-sided leaf area per unit ground area and is estimated by both direct and indirect methods. This paper explores the effectiveness of using light detection and ranging (LiDAR) data to estimate LAI for sorghum and maize with different treatments at multiple times during the growing season from both a wheeled vehicle and Unmanned Aerial Vehicles. Linear and nonlinear regression models are investigated for prediction utilizing statistical and plant structure-based features extracted from the LiDAR point cloud data with ground reference obtained from an in-field plant canopy analyzer (indirect method). Results based on the value of the coefficient of determination ( R 2 ) and root mean squared error for predictive models ranged from ∼0.4 in the early season to ∼0.6 for sorghum and ∼0.5 to 0.80 for maize from 40 Days after Sowing to harvest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Pressure stability in explicitly coupled simulations of poromechanics with application to CO 2 sequestration

We study in detail the pressure stabilizing effects of the non-iterated fixed-stress splitting in poromechanical problems which are nearly undrained and incompressible. When applied in conjunction with a spatial discretization which does not satisfy the discrete inf–sup condition, namely a mixed piecewise linear–piecewise constant spatial discretization, the explicit fixed-stress scheme can have a pressure stabilizing effect in transient problems. This effect disappears, however, upon time step refinement or the attainment of steady state. The interpretation of the scheme as an Augmented Lagrangian method similar to Uzawa iteration for incompressible flow helps explain these results. Moreover, due to the slowly evolving solution within undrained seal regions, we show that the explicit fixed-stress scheme requires very large time steps to reveal its pressure stabilizing effect in examples of geologic CO 2 sequestration. We note that large time steps can result in large errors in drained regions, such as the aquifer or reservoir regions of these examples, and can prevent convergence of nonlinear solvers in the case of multiphase flows, which can make the explicit scheme an unreliable source of pressure stabilization. We conclude by demonstrating that pressure jump stabilization is as effective in the explicit fixed-stress setting as in the fully implicit setting for undrained problems, while maintaining the stability and convergence of the fixed-stress split for drained problems.

58 GEOSCIENCES↗
NASA NTRS1986

Effect of time span and task load on pilot mental workload

Two sets of simulations designed to examine how a pilot's mental workload is affected by continuous manual-control activity versus discrete mental tasks that included the length of time between receiving an assignment and executing it are described. The first experiment evaluated two types of measures: objective performance indicators and subjective ratings. Subjective ratings for the two missions were different, but the objective performance measures were similar. In the second experiments, workload levels were increased and a second performance measure was taken. Mental workload had no influence on either performance-based workload measure. Subjective ratings discriminated among the scenarios and correlated with performance measures for high-workload flights. The number of mental tasks performed did not influence error rates, although high manual workloads did increase errors.

Berg, S. L.↗
NASA NTRS1986

Image data compression with vector quantization in the transform domain

In this paper, an algorithm is presented for image data compression based upon vector quantization of the two-dimensional discrete cosine transformed coefficients. The ac energies of the transformed blocks are used to classify them into eight different ac classes. The ac coefficients of the transformed blocks of class one are set to zero, while those of classes two through eight are transmitted by seven different code books. The dc coefficients of all eight classes are scalar quantized by an adaptive uniform quantizer. As a result, only 4.5 bits instead of eight bits are required to transmit the dc coefficient with negligible additional degradation. Overall, this algorithm requires approximately 0.75 bits per pixel and gives an average reconstruction error of 7.1.

Abdelwahab, A. A.↗
NASA NTRS1996

Further Development of a New, Flux-Conserving Newton Scheme for the Navier-Stokes Equations

This paper is one of a series of papers describing the development of a new numerical approach for solving the steady Navier-Stokes equations. The key features in the current development are (1) the discrete representation of the dependent variables by way of high order polynomial expansions, (2) the retention of all derivatives in the expansions as unknowns to be explicitly solved for, (3) the automatic balancing of fluxes at cell interfaces, and (4) the discrete simulation of both the integral and differential forms of the governing equations. The main purpose of this paper is, first, to provide a systematic and rigorous derivation of the conditions that are used to simulate the differential form of the Navier-Stokes equations, and second, to extend our previously-presented internal flow scheme to external flows and nonuniform grids. Numerical results are presented for high Reynolds number flow (Re = 100,000) around a finite flat plate, and detailed comparisons are made with the Blasius flat plate solution and Goldstein wake solution. It is shown that the error in the streamwise velocity decreases like r(sup alpha)(Delta)y(exp 2), where alpha approx. 0.25 and r = delta(y)/delta(x) is the grid aspect ratio.

Scott, James R.↗