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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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At least 721 records · Page 40

Materials Informatics at NASA GRC: Machine Learning Surrogate Modeling, Data Management, and Integrated Toolsets for Establishing/Maintaining the Digital Thread

Integrated Computational Materials Engineering (ICME) has recently received widespread attention due to its promises in reducing dependence on physical testing for engineering design by relying on simulation, reducing both time and cost to market for various applications. ICME however requires validated multiscale material models, which heavily depend on available test data with full material and test pedigree, including material processing, test and measurement equipment, raw data collection, and analysis methodology and results that is findable and usable, along with integrated, efficient toolsets for effectively passing information across various length and time scales across such models. At the NASA Glenn Research Center under the Transformational Tools and Technologies Project, significant recent efforts have been directed towards establishing the required cyberinfrastructure to enable optimized ICME processes and the design of “fit-for-purpose” materials to achieve the goals outlined in the NASA Vision 2040 report. Such efforts include development of multiscale physics-based material models, which can be used to train highly efficient surrogate machine learning models, development of best practices and infrastructure for effective, traceable materials information management, and development of toolsets that integrate with physics-based codes, machine learning models, and an information management system to enable high throughput of materials data collection and analysis, establishment of digital twins and the digital thread, and automation of the ICME design process for material optimization.

Machine Learning↗

Hybrid VLSI/QCA Architecture for Computing FFTs

A data-processor architecture that would incorporate elements of both conventional very-large-scale integrated (VLSI) circuitry and quantum-dot cellular automata (QCA) has been proposed to enable the highly parallel and systolic computation of fast Fourier transforms (FFTs). The proposed circuit would complement the QCA-based circuits described in several prior NASA Tech Briefs articles, namely Implementing Permutation Matrices by Use of Quantum Dots (NPO-20801), Vol. 25, No. 10 (October 2001), page 42; Compact Interconnection Networks Based on Quantum Dots (NPO-20855) Vol. 27, No. 1 (January 2003), page 32; and Bit-Serial Adder Based on Quantum Dots (NPO-20869), Vol. 27, No. 1 (January 2003), page 35. The cited prior articles described the limitations of very-large-scale integrated (VLSI) circuitry and the major potential advantage afforded by QCA. To recapitulate: In a VLSI circuit, signal paths that are required not to interact with each other must not cross in the same plane. In contrast, for reasons too complex to describe in the limited space available for this article, suitably designed and operated QCAbased signal paths that are required not to interact with each other can nevertheless be allowed to cross each other in the same plane without adverse effect. In principle, this characteristic could be exploited to design compact, coplanar, simple (relative to VLSI) QCA-based networks to implement complex, advanced interconnection schemes.

Fijany, Amir↗

A Gauss-Radau-Laguerre Discrete Variable Representation for Use in Continuum Electron Dynamics

In this work, we detail an implementation, suitable for calculations on highly correlated ionizing systems, of a modified finite element discrete variable representation (FE-DVR) appended with a Gauss-Radau-Laguerre element. The appended element includes exterior complex scaling (ECS) to impose outgoing wave boundary conditions on treatments of processes involving continuum electrons. In this “infinite range” ECS (irECS), the complications that introduce reflections from the end of the grid when the last ECS finite element has finite range are avoided by the use of the Laguerre-weighted exponentially decaying tails, while outgoing wave boundary conditions are still imposed via the ECS transformation. For highly correlated systems in the absence of strong external fields we find that accurate two-electron integrals are essential in this modified FE-DVR. To accurately compute the two-electron integrals over the entire ECS contour, we present a detailed examination of the implications from the boundary terms that arise in a solution of Poisson’s equation with the Radau-Laguerre basis. A boundary term correction is necessary, and when included, the Radau-Laguerre DVR can accurately describe highly correlated states such as the doubly excited states of helium over the entire ECS contour.

elements↗

Accelerating catalytic advancements through the precision of high-throughput experiments & calculations

The growing demand for energy-efficient processes to support a sustainable future drives the need for research to rapidly explore chemical and material space through accelerated catalyst discovery initiatives. Recent breakthroughs in high-throughput experimental and computational methods are transforming the catalysis field, surpassing traditional approaches to manipulating variables in catalytic processes. Key advancements in innovation include the integration of machine learning for efficient catalyst screening, high-throughput experimentation, data-driven methodologies employing comprehensive databases, and in situ and in operando techniques for realistic observations. This progress has undoubtedly been intertwined with a collaborative framework across disciplines, reshaping catalyst discovery methods in both industry and academia. This Opinion article presents a multifaceted perspective from coauthors with expertise spanning various stages of the Technology Readiness Level spectrum, highlighting both opportunities and persistent challenges in integrating computational and experimental approaches in catalysis. These challenges span from obtaining high-quality experimental data, scaling simulations to industrially relevant materials and process conditions to navigating the complexity and predictive accuracy of computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Distributed Cross-Channel Hierarchical Aggregation for Foundation Models

Vision-based scientific foundation models hold significant promise for advancing scientific discovery and innovation. This potential stems from their ability to aggregate images from diverse sources—such as varying physical groundings or data acquisition systems—and to learn spatio-temporal correlations using transformer architectures. However, tokenizing and aggregating images can be compute-intensive, a challenge not fully addressed by current distributed methods. In this work, we introduce the Distributed Cross-Channel Hierarchical Aggregation (D-CHAG) approach designed for datasets with a large number of channels across image modalities. Our method is compatible with any model-parallel strategy and any type of vision transformer architecture, significantly improving computational efficiency. We evaluated D-CHAG on hyperspectral imaging and weather forecasting tasks. When integrated with tensor parallelism and model sharding, our approach achieved up to a 75% reduction in memory usage and more than doubled sustained throughput on up to 1,024 AMD GPUs on the Frontier Supercomputer.

Tsaris, Aristeidis (aris) [ORNL] (ORCID:0000000277↗

Potential applications of microbial genomics in nuclear non-proliferation

As nuclear technology evolves in response to increased demand for diversification and decarbonization of the energy sector, new and innovative approaches are needed to effectively identify and deter the proliferation of nuclear arms, while ensuring safe development of global nuclear energy resources. Preventing the use of nuclear material and technology for unsanctioned development of nuclear weapons has been a long-standing challenge for the International Atomic Energy Agency and signatories of the Treaty on the Non-Proliferation of Nuclear Weapons. Environmental swipe sampling has proven to be an effective technique for characterizing clandestine proliferation activities within and around known locations of nuclear facilities and sites. However, limited tools and techniques exist for detecting nuclear proliferation in unknown locations beyond the boundaries of declared nuclear fuel cycle facilities, representing a critical gap in non-proliferation safeguards. Microbiomes, defined as “characteristic communities of microorganisms” found in specific habitats with distinct physical and chemical properties, can provide valuable information about the conditions and activities occurring in the surrounding environment. Microorganisms are known to inhabit radionuclide-contaminated sites, spent nuclear fuel storage pools, and cooling systems of water-cooled nuclear reactors, where they can cause radionuclide migration and corrosion of critical structures. Microbial transformation of radionuclides is a well-established process that has been documented in numerous field and laboratory studies. These studies helped to identify key bacterial taxa and microbially-mediated processes that directly and indirectly control the transformation, mobility, and fate of radionuclides in the environment. Expanding on this work, other studies have used microbial genomics integrated with machine learning models to successfully monitor and predict the occurrence of heavy metals, radionuclides, and other process wastes in the environment, indicating the potential role of nuclear activities in shaping microbial community structure and function. Results of this previous body of work suggest fundamental geochemical-microbial interactions occurring at nuclear fuel cycle facilities could give rise to microbiomes that are characteristic of nuclear activities. These microbiomes could provide valuable information for monitoring nuclear fuel cycle facilities, planning environmental sampling campaigns, and developing biosensor technology for the detection of undisclosed fuel cycle activities and proliferation concerns.

59 BASIC BIOLOGICAL SCIENCES↗

Solution of differential equations by application of transformation groups

Report applies transformation groups to the solution of systems of ordinary differential equations and partial differential equations. Lies theorem finds an integrating factor for appropriate invariance group or groups can be found and can be extended to partial differential equations.

Driskell, C. N., Jr.↗

A comparison between the current models of mid-latitude spread F and data from the Arecibo Observatory

The current models of mid-latitude F sub s are studied. The assumptions and derivations of the Reid model, the Scannapieco model, and the Perkins model are presented in detail. Incoherent-scatter data of the density profiles and velocity profiles were obtained in order that the models could be evaluated on the basis of experimental data. Initial studies indicated that the Perkins model was most representative of the data from Arecibo, so a detailed comparison of the predictions of the Perkins model and the data was made. Two of four nights studied are nights with F sub s. The Perkins model is derived in a frame of reference moving with the velocity of the neutral wind; the model is transformed to the rest frame to facilitate comparison with data. Several data handling techniques are introduced. In particular, an integration interval that remains constant in length, but follows the vertical motion of the peak of the F layer is used to obtain the field integrated quantities of the Perkins model.

Imel, G.↗

An ILLIAC program for the numerical simulation of homogeneous incompressible turbulence

An algorithm and ILLIAC computer program, developed for the simulation of homogeneous incompressible turbulence in the presence of an applied mean strain, are described. The turbulence field is represented spatially by a truncated triple Fourier series (spectral method) and followed in time using a fourth-order Runge-Kutta algorithm. These include: (1) transformation of variables suggested by Taylor's sudden-distortion theory; (2) implicit viscous diffusion by use of an integrating factor; (3) implicit pressure calculation suggested by Taylor's sudden-distortion theory, and (4) inexpensive control of aliasing by random and phased coordinate shifts.

Rogallo, R. S.↗

Interpretation of F-106B in-flight lightning signatures

Various characteristics of the electromagnetic data obtained on a NASA F-106B aircraft during direct lightning strikes are presented. Time scales of interest range from 10 ns to 400 microsecond. The following topics are discussed: (1) Lightning current, I, measured directly versus I obtained from computer integration of measured I-dot; (2) A method of compensation for the low frequency cutoff of the current transformer used to measure I; (3) Properties of fast pulses observed in the lightning time-derivative waveforms; (4) The characteristic D-dot signature of the F-106B aircraft; (5) An RC-discharge interpretation for some lightning waveforms; (6) A method for inferring the locations of lightning channel attachment points on the aircraft by using B-dot data; (7) Simple, approximate relationships between D-dot and I-dot and between B and I; and (8) Estimates of energy, charge, voltage, and resistance for a particular lightning event.

Trost, T. F.↗

Slew maneuver dynamics of the Spacecraft Control Laboratory experiment

Mathematical expressions for slew maneuver dynamics are presented. The total kinetic energy expression of the system is given as T = T(0) + T(1) + T(2), where T(0), T(1), and T(2) refer to the kinetic energies of the shuttle, the flexible beam, and the tip mass (the reflector), respectively. The specific equations for each of these are defined and integrated into the total energy expression. Using the chain rule in the Lagrange equations and an expression allowing the transformation of the orbiter angular velocity from the inertial frame to the body-fixed frame, the rotational equations are obtained. Finally, the vibration equations for the beam are derived, again using the Lagrange equations.

Kakad, Y. P.↗

Solitary waves in the resonant phenomenon between a surface gravity wave packet and an internal gravity wave

A two-layer inviscid incompressible fluid system of intermediate depth is considered. A multiple-scales perturbation technique is applied to the basic equations and boundary conditions for a two-layer fluid system to derive a system of weakly nonlinear partial integrodifferential equations governing the resonant interaction between a surface gravity wave packet and an internal gravity wave at an intermediate depth, providing a bridge between the existing shallow and deep fluid theories. The convolution integral term in these equations accounts for the dispersion in the lower-layer fluid. An iterative fast Fourier transform scheme is developed to find solitary wave solutions to this system of equations. The overtaking collision of two pairs of solitary waves, simulated using a spectral method, is found to be inelastic. It is found that the amplitude of the solitary waves changes slightly after the collision. The phase shifts these solitary waves undergo was calculated numerically.

Sepulveda, Nicasio↗

Rarefied gas flow through two-dimensional nozzles

A kinetic theory analysis is made of the flow of a rarefied gas from one reservoir to another through two-dimensional nozzles with arbitrary curvature. The Boltzmann equation simplified by a model collision integral is solved by means of finite-difference approximations with the discrete ordinate method. The physical space is transformed by a general grid generation technique and the velocity space is transformed to a polar coordinate system. A numerical code is developed which can be applied to any two-dimensional passage of complicated geometry for the flow regimes from free-molecular to slip. Numerical values of flow quantities can be calculated for the entire physical space including both inside the nozzle and in the outside plume. Predictions are made for the case of parallel slots and compared with existing literature data. Also, results for the cases of convergent or divergent slots and two-dimensional nozzles with arbitrary curvature at arbitrary knudsen number are presented.

De Witt, Kenneth J.↗

Adjoint methods for aerodynamic wing design

A model inverse design problem is used to investigate the effect of flow discontinuities on the optimization process. The optimization involves finding the cross-sectional area distribution of a duct that produces velocities that closely match a targeted velocity distribution. Quasi-one-dimensional flow theory is used, and the target is chosen to have a shock wave in its distribution. The objective function which quantifies the difference between the targeted and calculated velocity distributions may become non-smooth due to the interaction between the shock and the discretization of the flowfield. This paper offers two techniques to resolve the resulting problems for the optimization algorithms. The first, shock-fitting, involves careful integration of the objective function through the shock wave. The second, coordinate straining with shock penalty, uses a coordinate transformation to align the calculated shock with the target and then adds a penalty proportional to the square of the distance between the shocks. The techniques are tested using several popular sensitivity and optimization methods, including finite-differences, and direct and adjoint discrete sensitivity methods. Two optimization strategies, Gauss-Newton and sequential quadratic programming (SQP), are used to drive the objective function to a minimum.

Grossman, Bernard↗

Spatial power-spectra from Yohkoh soft X-ray images

We analyze three sequences of images from active regions, and a full disk image obtained by Yohkoh's Soft X-ray Telescope. Two sequences are from a region at center disk observed through different filters, and one sequence is from the limb. After Fourier-transforming the X-ray intensity of the images we find nearly isotropic power-spectra with an azimuthally integrated slope of -2.1 for the center disk, and -2.8 for the limb images. The full-disk picture yields a spectrum of -2.4. These results are different from the active region spectra obtained with the Normal Incidence X-ray Telescope which have a slope of the order of -3.0, and we ascribe this to the difference in temperature response between the instruments. However, both the SXT and NIXT results are consistent with coronal heating as the end result of a downward quasistatic cascade (in lengthscales) of free magnetic energy in the corona, driven by footpoint motions in the photosphere.

Martens, Petrus C. H.↗

Direct kinematics solution architectures for industrial robot manipulators: Bit-serial versus parallel

A Very Large Scale Integration (VLSI) architecture for robot direct kinematic computation suitable for industrial robot manipulators was investigated. The Denavit-Hartenberg transformations are reviewed to exploit a proper processing element, namely an augmented CORDIC. Specifically, two distinct implementations are elaborated on, such as the bit-serial and parallel. Performance of each scheme is analyzed with respect to the time to compute one location of the end-effector of a 6-links manipulator, and the number of transistors required.

Lee, J.↗

Towards a generalized computational fluid dynamics technique for all Mach numbers

Currently there exists no single unified approach for efficiently and accurately solving computational fluid dynamics (CFD) problems across the Mach number regime, from truly low speed incompressible flows to hypersonic speeds. There are several CFD codes that have evolved into sophisticated prediction tools with a wide variety of features including multiblock capabilities, generalized chemistry and thermodynamics models among other features. However, as these codes evolve, the demand placed on the end user also increases simply because of the myriad of features that are incorporated into these codes. In order for a user to be able to solve a wide range of problems, several codes may be needed requiring the user to be familiar with the intricacies of each code and their rather complicated input files. Moreover, the cost of training users and maintaining several codes becomes prohibitive. The objective of the current work is to extend the compressible, characteristic-based, thermochemical nonequilibrium Navier-Stokes code GASP to very low speed flows and simultaneously improve convergence at all speeds. Before this work began, the practical speed range of GASP was Mach numbers on the order of 0.1 and higher. In addition, a number of new techniques have been developed for more accurate physical and numerical modeling. The primary focus has been on the development of optimal preconditioning techniques for the Euler and the Navier-Stokes equations with general finite-rate chemistry models and both equilibrium and nonequilibrium thermodynamics models. We began with the work of Van Leer, Lee, and Roe for inviscid, one-dimensional perfect gases and extended their approach to include three-dimensional reacting flows. The basic steps required to accomplish this task were a transformation to stream-aligned coordinates, the formulation of the preconditioning matrix, incorporation into both explicit and implicit temporal integration schemes, and modification of the numerical flux formulae. In addition, we improved the convergence rate of the implicit time integration schemes in GASP through the use of inner iteration strategies and the use of the GMRES (General Minimized Resisual) which belongs to the class of algorithms referred to as Krylov subspace iteration. Finally, we significantly improved the practical utility of GASP through the addition of mesh sequencing, a technique in which computations begin on a coarse grid and get interpolated onto successively finer grids. The fluid dynamic problems of interest to the propulsion community involve complex flow physics spanning different velocity regimes and possibly involving chemical reactions. This class of problems results in widely disparate time scales causing numerical stiffness. Even in the absence of chemical reactions, eigenvalue stiffness manifests itself at transonic and very low speed flows which can be quantified by the large condition number of the system and evidenced by slow convergence rates. This results in the need for thorough numerical analysis and subsequent implementation of sophisticated numerical techniques for these difficult yet practical problems. As a result of this work, we have been able to extend the range of applicability of compressible codes to very low speed inviscid flows (M = .001) and reacting flows.

Walters, R. W.↗

Formal Safety Certification of Aerospace Software

In principle, formal methods offer many advantages for aerospace software development: they can help to achieve ultra-high reliability, and they can be used to provide evidence of the reliability claims which can then be subjected to external scrutiny. However, despite years of research and many advances in the underlying formalisms of specification, semantics, and logic, formal methods are not much used in practice. In our opinion this is related to three major shortcomings. First, the application of formal methods is still expensive because they are labor- and knowledge-intensive. Second, they are difficult to scale up to complex systems because they are based on deep mathematical insights about the behavior of the systems (t.e., they rely on the "heroic proof"). Third, the proofs can be difficult to interpret, and typically stand in isolation from the original code. In this paper, we describe a tool for formally demonstrating safety-relevant aspects of aerospace software, which largely circumvents these problems. We focus on safely properties because it has been observed that safety violations such as out-of-bounds memory accesses or use of uninitialized variables constitute the majority of the errors found in the aerospace domain. In our approach, safety means that the program will not violate a set of rules that can range for the simple memory access rules to high-level flight rules. These different safety properties are formalized as different safety policies in Hoare logic, which are then used by a verification condition generator along with the code and logical annotations in order to derive formal safety conditions; these are then proven using an automated theorem prover. Our certification system is currently integrated into a model-based code generation toolset that generates the annotations together with the code. However, this automated formal certification technology is not exclusively constrained to our code generator and could, in principle, also be integrated with other code generators such as RealTime Workshop or even applied to legacy code. Our approach circumvents the historical problems with formal methods by increasing the degree of automation on all levels. The restriction to safety policies (as opposed to arbitrary functional behavior) results in simpler proof problems that can generally be solved by fully automatic theorem proves. An automated linking mechanism between the safety conditions and the code provides some of the traceability mandated by process standards such as DO-178B. An automated explanation mechanism uses semantic markup added by the verification condition generator to produce natural-language explanations of the safety conditions and thus supports their interpretation in relation to the code. It shows an automatically generated certification browser that lets users inspect the (generated) code along with the safety conditions (including textual explanations), and uses hyperlinks to automate tracing between the two levels. Here, the explanations reflect the logical structure of the safety obligation but the mechanism can in principle be customized using different sets of domain concepts. The interface also provides some limited control over the certification process itself. Our long-term goal is a seamless integration of certification, code generation, and manual coding that results in a "certified pipeline" in which specifications are automatically transformed into executable code, together with the supporting artifacts necessary for achieving and demonstrating the high level of assurance needed in the aerospace domain.

Denney, Ewen↗