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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 397 records · Page 22

Parallel Computational Fluid Dynamics: Current Status and Future Requirements

One or the key objectives of the Applied Research Branch in the Numerical Aerodynamic Simulation (NAS) Systems Division at NASA Allies Research Center is the accelerated introduction of highly parallel machines into a full operational environment. In this report we discuss the performance results obtained from the implementation of some computational fluid dynamics (CFD) applications on the Connection Machine CM-2 and the Intel iPSC/860. We summarize some of the experiences made so far with the parallel testbed machines at the NAS Applied Research Branch. Then we discuss the long term computational requirements for accomplishing some of the grand challenge problems in computational aerosciences. We argue that only massively parallel machines will be able to meet these grand challenge requirements, and we outline the computer science and algorithm research challenges ahead.

Simon, Horst D.↗

Predicting Critical Transitions in Multiscale Data

Predicting the dynamics of complex nonlinear systems remains a challenging problem both in dynamical systems theory as well as real world science and engineering applications. Data-driven methods utilizing the latest advances in machine learning (ML) provide a promising new paradigm for this task. Our work centered on Reservoir Computing (RC), which has shown itself to be capable of skillfully predicting chaotic dynamics in multiscale systems. In the first part of the work, the focus is on how to improve predictions of critical transitions in a class of slow-fast metastable systems in which the equations are known. An additional goal was to determine whether a relationship exists between RC and Koopman operator theory, to improve the efficiency and broaden the applicability of the approach. In the second part of this work, a variation on the RC model known as Reconstructive Reservoir Computing (RRC) is applied to real-world data to identify anomalies.

97 MATHEMATICS AND COMPUTING↗

Effects of input gradient regularization on neural networks time-series forecasting of thermal power systems

This study proposes using neural networks, specifically gated recurrent unit (GRU), long-short-term memory (LSTM), and transformer networks, to improve control strategies in a 450 MW coal-fired power plant. However, neural networks face issues of becoming overly dependent on just a few variables to make predictions, which negatively impacts control decisions that rely on the model to determine the value of all manipulated variables. The paper introduces regularization techniques, including noise injection and input gradient regularization, during the training phase. Here, the work presents novel contributions in adapting neural networks to control industrial systems and applying regularization techniques from computer vision to industrial process control. Results demonstrate the effectiveness of input gradient regularization in reducing model dependence on subsets of variables, emphasizing the balance between fidelity and controllability. Further exploration is recommended, including the development of recurrent transformers, closed-loop control testing, and a sensitivity analysis on computer models to provide further insight.

20 FOSSIL-FUELED POWER PLANTS↗

Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces

Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.

Roncoroni, Fabrice [Lawrence Berkeley National Lab↗

Generalized representative structures for atomistic systems

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. the chemical disorder) of a large random alloy within a small crystal structure. The ability to generate small representations of random alloys, along with the restriction to crystal systems, results from using the fixed-lattice cluster correlations to describe structural characteristics. A more general description of the structural characteristics of atomic systems is obtained using complete sets of atomic environment descriptors. These are used within for generating representative atomic structures without restriction to fixed lattices. A general data-driven approach is provided here utilizing the atomic cluster expansion (ACE) basis. The N-body ACE descriptors are a complete set of atomic environment descriptors that span both chemical and spatial degrees of freedom and are used within for describing atomic structures. The generalized representative structure (GRS) method presented within generates small atomic structures that reproduce ACE descriptor distributions corresponding to arbitrary structural and chemical complexity. It is shown that systematically improvable representations of crystalline systems on fixed parent lattices, amorphous materials, liquids, and ensembles of atomic structures may be produced efficiently through optimization algorithms. With the GRS method, we highlight reduced representations of atomistic machine-learning training datasets that contain similar amounts of information and small 40–72 atom representations of liquid phases. The ability to use GRS methodology as a driver for informed novel structure generation is also demonstrated. The advantages over other data-driven methods and state-of-the-art methods restricted to high-symmetry systems are highlighted.

atomic cluster expansion↗

In-Situ Process Monitoring Evaluation and Demonstration using Advanced Characterization with Laser Powder Bed Systems

Oak Ridge National Laboratory’s (ORNL) Manufacturing Demonstration Facility (MDF) worked with EOS Group to evaluate the current in-situ sensor capabilities of an EOS M290 Laser Powder Bed Fusion machine. The M290 was fitted with a 1 Mega-Pixel (MP) grayscale visible-light camera and a 5 MP temporally integrated (TI) near-infrared (NIR) camera. One print from stainless steel (SS) 316 and two from Inconel 625 (IN625) were performed where data including in-situ imaging and a machine log file were captured. These data were subsequently analyzed using a Dynamic Multi-Scale Segmentation Convolutional Neural Network (DMSCNN) trained on user defined classes and correlated to as-printed flaws, in the form of porosity, discovered in X-Ray Computed Tomography (XCT). In Phase I, two indications were detected in-situ and spatially correlated to stochastic lack-of-fusion flaws discovered using XCT. In Phase II, using these links from in-situ signatures to XCT flaw populations, a second neural network (NN) was trained to create a Voxelized Property Prediction Model (VPPM) to predict porosity percentages within the part using only features garnered from the in-situ data from two IN625 complex geometries. The VPPM was able to accurately predict porosity values for IN625 parts with an R 2 value of 0.764.

36 MATERIALS SCIENCE↗

The Dynamics of Some Iterative Implicit Schemes

The global asymptotic nonlinear behavior of some standard iterative procedures in solving nonlinear systems of algebraic equations arising from four implicit linear multistep methods (LMMs) in discretizing 2 x 2 systems of first-order autonomous nonlinear ordinary differential equations is analyzed using the theory of dynamical systems. With the aid of parallel Connection Machines (CM-2 and CM-5), the associated bifurcation diagrams as a function of the time step, and the complex behavior of the associated 'numerical basins of attraction' of these iterative implicit schemes are revealed and compared. Studies showed that all of the four implicit LMMs exhibit a drastic distortion and segmentation but less shrinkage of the basin of attraction of the true solution than standard explicit methods. The numerical basins of attraction of a noniterative implicit procedure mimic more closely the basins of attraction of the differential equations than the iterative implicit procedures for the four implicit LMMs.

Yee, H. C.↗

Methodology for Examining the Operator and the System Concurrently: Pilot Interaction with Automation

Complex system description is problematic when considering operator task activities interacting with system dynamics. Engineering languages have matured sufficiently to allow machine system description at various levels of depth and breadth but without operator synergy. Concurrently, Task Analysis methods have evolved along diverse lines enabling a description of the operator in the system from various paradigms but not describing the system. A void exists when attempting to view the system and the operator in the same plane. We propose a methodology employing descriptive languages from different domains viewed in a single dimension. Finite Automata (FA) languages describe the machine system in the proposed approach. Operator task specifications, a form of task analysis output, examine the operator activities within the system. Operator task specifications were then selected for discrete task activities and overlaid on the system description to examine operator inputs and subsequently view system responses. Unexpected (surprise) and undesirable system behavior was expected to emerge from this analysis. In this paper we shall first describe the methodology and show how the two perspectives, machine model and operator task specifications are integrated. Following we describe the process of doing such analysis using an example from cockpit automation. The methodology was employed in the analysis of a new function that was added to an existing automatic flight control system. We begin by defining a flight scenario involving all aspects of pilot interaction with the new function. Then, we proceed to develop a basic model of the machine behavior, in the context of pilot actions. Finally we superimpose the operator task specification on the machine model and perform the analysis. The proposed methodology may have broad appeal to system designers and human factors specialists. A common language for engineers of diverse domains is a strong point of this approach. Systems engineers may not fully understand operational considerations and human limitations, and human factors specialists may not be exposed to the full extent of system behavior. We hope the proposed methodology is adopted by both disciplines and in the process each assimilates a common language to address potential shortcomings of either approach separately.

Austin, David↗

Navier-Stokes Computations on Commodity Computers

In this paper we discuss and demonstrate the feasibility of solving high-fidelity, nonlinear computational fluid dynamics (CFD) problems of practical interest on commodity machines, namely Pentium Pro PC's. Such calculations have now become possible due to the progress in computational power and memory of the off-the-shelf commodity computers, along with the growth in bandwidth and communication speeds of networks. A widely used CFD code known as TLNS3D, which was developed originally on large shared memory computers was selected for this effort. This code has recently been ported to massively parallel processor (MPP) type machines, where natural partitioning along grid blocks is adopted in which one or more blocks are distributed to each of the available processors. In this paper, a similar approach is adapted to port this code to a cluster of Pentium Pro computers. The message passing among the processors is accomplished through the use of standard message passing interface (MPI) libraries. Scaling studies indicate fairly high level of parallelism on such clusters of commodity machines, thus making solutions to Navier-Stokes equations for practical problems more affordable.

Vatsa, Veer N.↗

Nitrile/Buna N Material Failure Assessment for an O-Ring used on the Gaseous Hydrogen Flow Control Valve (FCV) of the Space Shuttle Main Engine

After the rollout of Space Shuttle Discovery in April 2005 in preparation for return-to-flight, there was a failure of the Orbiter (OV-103) helium signature leak test in the gaseous hydrogen (GH2) system. Leakage was attributed to the Flow Control Valve (FCV) in Main Engine 3. The FCV determined to be the source of the leak for OV-103 is designated as LV-58. The nitrile/Buna N rubber O-ring seal was removed from LV-58, and failure analysis indicated radial cracks providing leak paths in one quadrant. Cracks were eventually found in 6 of 9 FCV O-rings among the three Shuttle Orbiters, though none were as severe as those for LV-58, OV-103. Testing by EM10 at MSFC on all 9 FCV O- rings included: laser dimensional, Shore A hardness and properties from a dynamic mechanical analyzer (DMA) and an Instron tensile machine. The following test data was obtained on the cracked quadrant of the LV-58, OV-103 O-ring: (1) the estimated compression set was only 9.5%, compared to none for the rest of the O-ring; (2) Shore A hardness for the O.D. was higher by almost 4 durometer points than for the rest of the O-ring; and (3) DMA data showed that the storage/elastic modulus E was almost 25% lower than for the rest of the O-ring. Of the 8 FCV O-rings tested on an Instron, 4 yielded tensile strengths that were below the MIL spec requirement of 1350 psi-a likely influence of rubber cracking. Comparisons were made between values of modulus determined by DNA (elastic) and Instron (Young s). Each nitrile/Buna N O-ring used in the FCV conforms to the MIL-P-25732C specification. A number of such O-rings taken from shelf storage at MSFC and Kennedy Space Center (KSC) were used to generate a reference curve of DMA glass transition temperature (Tg) vs. shelf storage time ranging from 8 to 26 years. A similar reference curve of TGA onset temperature (of rubber weight loss) vs. shelf storage time was also generated. The DMA and TGA data for the used FCV O-rings were compared to the reference curves. Correlations were also made between the DMA modulus (at 22 C) and Shore A hardness for all 9 of the FCV O-rings used among the three Shuttle Orbiters. The radial cracking in the FCV O-rings was determined to be due to ozone attack, as nitrile/Buna N rubber is susceptible to such attack. Nitrile/Buna N material under MIL-P25732C should be used in a hydraulic fluid environment to help protect it from cracking. However, the FCV O-rings were used in an air only environment. The FCV design has as much as a 9-mil gap that allows the O.D. of the O-ring to be directly exposed to ozone, pressurized air and some elevated temperatures, accelerating the weathering process that leads to O-ring cracking. Space Shuttle flights will likely not continue past 2010. Therefore, Shuttle management decided to continue using the nitrile/Buna N material for the FCVs, but have each O-ring replaced after 3 years to minimize any chances for crack initiation.

Wingard, Doug↗

Prediction of Muscle Performance During Dynamic Repetitive Exercise

A method for predicting human muscle performance was developed. Eight test subjects performed a repetitive dynamic exercise to failure using a Lordex spinal machine. Electromyography (EMG) data was collected from the erector spinae. Evaluation of the EMG data using a 5th order Autoregressive (AR) model and statistical regression analysis revealed that an AR parameter, the mean average magnitude of AR poles, can predict performance to failure as early as the second repetition of the exercise. Potential applications to the space program include evaluating on-orbit countermeasure effectiveness, maximizing post-flight recovery, and future real-time monitoring capability during Extravehicular Activity.

Byerly, D. L.↗

Rare Lepton Decays and Differentiable Hadronization Models - From Signatures of New Physics to Data-driven Event Generation

This dissertation is partitioned into two parts: phenomenological studies focused on rare lepton decays as probes of heavy and light new physics, and the development of differentiable, data-driven hadronization models. Part I develops the phenomenology of new physics signatures stemming from rare charged lepton flavor violating decays probed by experiments at the intensity frontier. These include interactions mediated by both high-scale effective operators and light new physics, manifesting in multi-lepton final states ($\mu \to 5e$), elastic nuclear transitions ($\mu \to e$ conversion), baryon-number-violating muon capture, and time-dependent signals from ultralight dark matter ($\mu \to e \phi, \tau \to \ell \phi$). Part II develops two distinct strategies for advancing differentiable and data-driven hadronization models. One involves comprehensive reweighting frameworks for hadronization that enable efficient uncertainty estimation, facilitate parameter tuning, and interface naturally with differentiable programming paradigms. The other introduces machine-learning-based methods for extracting microscopic fragmentation dynamics directly from macroscopic observables through the deformation of existing models -- effectively providing solutions to the inverse problem of hadronization. Altogether, these studies advance the interpretability, flexibility, and precision of theoretical predictions for both high-intensity and high-energy experiments.

Menzo, Tony [Cincinnati U.] (ORCID:000000022013457↗

Public Data Set: Impurity Dynamics and Radiative Losses During Local Helicity Injection Startup in the Pegasus-III Spherical Tokamak

This public dataset contains openly-documented, machine readable digital research data corresponding to figures published in C. Rodriguez Sanchez et al., “ Impurity Dynamics and Radiative Losses During Local Helicity Injection Startup in the Pegasus-III Spherical Tokamak,” accepted for publication in Physics of Plasmas .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dynamic Channel Assignments for Efficient Use of Aviation Spectrum Allocations

The demand for voice and data communications continues to rise with the emergence of new aerial vehicles into the airspace and the continued growth of aviation operations throughout the National Airspace System (NAS). Recent studies have shown that the anticipated growing demand for spectrum resources will exceed the capacity of existing aviation spectrum allocations. Further, airspace configurations, via assignment of fixed channel allocations within standard service volumes, do not allow for the dynamic and efficient distribution of spectrum resources based on airspace demand; as a result, a new approach to aviation spectrum management is needed to support the forecasted needs of new airspace users. The National Aeronautics and Space Administration (NASA) is investigating applications of artificial intelligence (AI), machine learning (ML), and other advanced concepts to solve a dynamic constraint satisfaction problem which is analogous to the frequency assignment problem faced by aviation. Procedures and strategies for dynamic channel allocation can be borrowed from other large-scale mobile services (i.e., 4G/5G applications) and can provide a novel spectrum management approach that allows for the intelligent utilization of aviation spectrum throughout the airspace while maintaining the strict quality of service prescribed by aeronautical standards.

communications↗

Dynamic Channel Assignments for Efficient Use of Aviation Spectrum Allocations

The demand for voice and data communications continues to rise with the emergence of new aerial vehicles into the airspace and the continued growth of aviation operations throughout the National Airspace System (NAS). Recent studies have shown that the anticipated growing demand for spectrum resources will exceed the capacity of existing aviation spectrum allocations. Further, airspace configurations, via assignment of fixed channel allocations within standard service volumes, do not allow for the dynamic and efficient distribution of spectrum resources based on airspace demand; as a result, a new approach to aviation spectrum management is needed to support the forecasted needs of new airspace users. The National Aeronautics and Space Administration (NASA) is investigating applications of artificial intelligence (AI), machine learning (ML), and other advanced concepts to solve a dynamic constraint satisfaction problem which is analogous to the frequency assignment problem faced by aviation. Procedures and strategies for dynamic channel allocation can be borrowed from other large-scale mobile services (i.e., 4G/5G applications) and can provide a novel spectrum management approach that allows for the intelligent utilization of aviation spectrum throughout the airspace while maintaining the strict quality of service prescribed by aeronautical standards.

Communications↗

OMV mission simulator

The Orbital Maneuvering Vehicle (OMV) will be remotely piloted during rendezvous, docking, or proximity operations with target spacecraft from a ground control console (GCC). The real-time mission simulator and graphics being used to design a console pilot-machine interface are discussed. A real-time orbital dynamics simulator drives the visual displays. The dynamics simulator includes a J2 oblate earth gravity model and a generalized 1962 rotating atmospheric and drag model. The simulator also provides a variable-length communication delay to represent use of the Tracking and Data Relay Satellite System (TDRSS) and NASA Communications (NASCOM). Input parameter files determine the graphics display. This feature allows rapid prototyping since displays can be easily modified from pilot recommendations. A series of pilot reviews are being held to determine an effective pilot-machine interface. Pilots fly missions with nominal to 3-sigma dispersions in translational or rotational axes. Console dimensions, switch type and layout, hand controllers, and graphic interfaces are evaluated by the pilots and the GCC simulator is modified for subsequent runs. Initial results indicate a pilot preference for analog versus digital displays and for two 3-degree-of-freedom hand controllers.

Cok, Keith E.↗

Keeping LAMMPS cutting edge

Since its inception 30 years ago, LAMMPS has grown to be a world-class molecular dynamics code and a cornerstone of computational materials science research. This project aimed to keep LAMMPS at the forefront of molecular dynamics simulations by adapting LAMMPS to the latest developments in machine learning technology and hardware. Initially, the project set out to provide a unified implementation of active learning for efficient training data generation in LAMMPS, but the research trajectory pivoted to address more immediate and impactful opportunities. On the hardware side, recent record-breaking molecular dynamics simulations were developed on the Cerebras wafer-scale AI chip, and this project has developed an interface between LAMMPS and the hardware-specific molecular dynamics code to accelerate and simplify development and user adoption. On the software side, PyTorch’s Ahead-of-Time (AOT) compilation features promised increased performance for state-of-the-art equivariant neural network potentials, and this project laid the groundwork for their adoption in LAMMPS, resulting in a nearly 20x acceleration in extreme cases. Combined with a comprehensive benchmark study of LAMMPS across all current exascale systems, this project has reinforced LAMMPS’s role as a versatile, high-performance tool for current and future materials science applications.

36 MATERIALS SCIENCE↗

Why use a microdensitometer other than a PDS?

The motivations for constructing a special purpose built microdensitometer are explored. The salient points of some of the microdensitometers are described and the advantages and disadvantages of the system in comparison to a PDS machine are outlined. The principal gain is in speed though at the expense of loss in dynamic range. The effects on the astronomical results are demonstrated. The astronomical results already obtained with these machines and from ongoing projects are described. It is shown that there is a large class of important astronomical problems which can be tackled by these machines but which are not feasibile on the PDS because of the speed of the machine.

Stobie, R. S.↗