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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

NucMesh: nuclear reactor geometry creation and mesh generation module in NEMoSys

NucMesh is a parameterized geometry and mesh generator for nuclear reactors developed within the Nuclear Energy Modeling System NEMoSys at Illinois Rocstar. NEMoSys is a platform developed for mesh generation, adaptive refinement, and solution verification. NucMesh is implemented to be generalized and extensible with a robust computer aided design engine and multiple mesh generation algorithms for unstructured triangular, quad-dominant, and structured quadrilateral meshing. In this paper, we present the geometric and meshing features of NucMesh. Geometrically objects are constructed bottom-to-top and overlaps are addressed automatically. A sophisticated object tracking algorithm prevents data from being lost for segmented objects. We discuss the primitive objects of circle and polygons that constitute the module and show how they are used with example inputs. Arrays of primitives and arrays of arrays are utilized to build large assemblies of objects. The concept of saved objects is discussed to demonstrate how repetitive objects can be reused easily and augmented in place. Three dimensional meshes can be obtained through mesh extrusion where all materials and side sets are extended to three dimensions. We show that side sets can be defined nearly anywhere within the geometry and can then be applied to the mesh. Finally, example reactor meshes are demonstrated for the Idaho National Laboratory Advanced Test Reactor and Los Alamos National Lab Empire reactor, both of which use control drums that NucMesh handles easily. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

A Machine Learning–Based Approach to Time-series Wave Identification in the Solar Wind

The Wind spacecraft has yielded several decades of high-resolution magnetic field data, a large fraction of which displays small-scale structures. In particular, the solar wind is full of wavelike fluctuations that appear in both the field magnitude and its components. The nature of these fluctuations can be tied to the properties of other structures in the solar wind, such as shocks, that have implications for the time evolution of the solar wind. As such, having a large collection of wave events would facilitate further study of the effects that these fluctuations have on solar wind evolution. Given the large volume of magnetic field data available, machine learning is the most practical approach to classifying the myriad small-scale structures observed. To this end, a subset of Wind data is labeled and used as a training set for a multibranch 1D convolutional neural network aimed at classifying circularly polarized wave modes. Using this algorithm, a preliminary statistical study of 1 yr of data is performed, yielding about 300,000 wave intervals out of about 5,000,000 solar wind intervals. The wave intervals come about more often in the fast solar wind and at higher temperatures, and the number of waves per day is highly periodic. This machine learning–based approach to wave detection has the potential to be a powerful, inexpensive way to catalog waves throughout decades of spacecraft data.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Project resource reallocation algorithm

A methodology for adjusting baseline cost estimates according to project schedule changes is described. An algorithm which performs a linear expansion or contraction of the baseline project resource distribution in proportion to the project schedule expansion or contraction is presented. Input to the algorithm consists of the deck of cards (PACE input data) prepared for the baseline project schedule as well as a specification of the nature of the baseline schedule change. Output of the algorithm is a new deck of cards with all work breakdown structure block and element of cost estimates redistributed for the new project schedule. This new deck can be processed through PACE to produce a detailed cost estimate for the new schedule.

Myers, J. E.↗
NASA NTRS1987

A research program in advanced information systems

Topics addressed cover: identification of large space structure dynamics; special-purpose architectures for computational fluid dynamics; fault-tolerant processor architectures; data flow techniques; software specification and verification tools; management of software development; software environment for concurrent computing; and parallel algorithms and architectures for the solution of partial differential equations.

Vandervelde, Wallace E.↗
NASA NTRS1989

Atmospheric moisture and cloud structure determined from SSM/I and global gridpoint analyses

Data from the Special Sensor Microwave Imager/I on the DMSP satellite are used to study atmospheric moisture and cloud structure. Column-integrated water vapor and total liquid water retrievals are obtained using an algorithm based on a radiative model for brightness temperature (Wentz, 1983). The results from analyzing microwave and IR measurements are combined with independent global gridpoint analyses to study the distribution and structure of atmospheric moisture over oceanic regions.

Robertson, Franklin R.↗
NASA NTRS1992

A neural network-based estimator for the mixture ratio of the Space Shuttle Main Engine

In order to properly utilize the available fuel and oxidizer of a liquid propellant rocket engine, the mixture ratio is closed loop controlled during main stage (65 percent - 109 percent power) operation. However, because of the lack of flight-capable instrumentation for measuring mixture ratio, the value of mixture ratio in the control loop is estimated using available sensor measurements such as the combustion chamber pressure and the volumetric flow, and the temperature and pressure at the exit duct on the low pressure fuel pump. This estimation scheme has two limitations. First, the estimation formula is based on an empirical curve fitting which is accurate only within a narrow operating range. Second, the mixture ratio estimate relies on a few sensor measurements and loss of any of these measurements will make the estimate invalid. In this paper, we propose a neural network-based estimator for the mixture ratio of the Space Shuttle Main Engine. The estimator is an extension of a previously developed neural network based sensor failure detection and recovery algorithm (sensor validation). This neural network uses an auto associative structure which utilizes the redundant information of dissimilar sensors to detect inconsistent measurements. Two approaches have been identified for synthesizing mixture ratio from measurement data using a neural network. The first approach uses an auto associative neural network for sensor validation which is modified to include the mixture ratio as an additional output. The second uses a new network for the mixture ratio estimation in addition to the sensor validation network. Although mixture ratio is not directly measured in flight, it is generally available in simulation and in test bed firing data from facility measurements of fuel and oxidizer volumetric flows. The pros and cons of these two approaches will be discussed in terms of robustness to sensor failures and accuracy of the estimate during typical transients using simulation data.

Guo, T. H.↗
NASA NTRS2013

The GLAS Science Algorithm Software (GSAS) Detailed Design Document Version 6

The Geoscience Laser Altimeter System (GLAS) is the primary instrument for the ICESat (Ice, Cloud and Land Elevation Satellite) laser altimetry mission. ICESat was the benchmark Earth Observing System (EOS) mission for measuring ice sheet mass balance, cloud and aerosol heights, as well as land topography and vegetation characteristics. From 2003 to 2009, the ICESat mission provided multi-year elevation data needed to determine ice sheet mass balance as well as cloud property information, especially for stratospheric clouds common over polar areas. It also provided topography and vegetation data around the globe, in addition to the polar-specific coverage over the Greenland and Antarctic ice sheets.This document describes the detailed design of GLAS Science Algorithm Software (GSAS). The GSAS is used to create the ICESat GLAS standard data products. The National Snow and Ice Data Center (NSDIC) distribute these products. The document contains descriptions, flow charts, data flow diagrams, and structure charts for each major component of the GSAS. The purpose of this document is to present the detailed design of the GSAS. It is intended as a reference source to assist the maintenance programmer in making changes that fix or enhance the documented software.

Lee, Jeffrey E.↗
DOE OSTI2021

Data-driven estimation of energy consumption for electric bus under real-world driving conditions

Reliable and accurate estimation of an electric bus’s instantaneous energy consumption is critical in evaluating energy impacts of planning and control of electric bus operations. In this study, we developed machine learning-based long short-term memory (LSTM) and artificial neural network (ANN) models to estimate 1 Hz energy consumption of electric buses based on continuous monitoring data of electric buses in Chattanooga, Tennessee, in 2019 and 2020. We propose a data-partitioning algorithm to separate energy charging and discharging modes before applying data-driven estimation models. Here, a K-fold cross-validation-based model selection process was conducted to identify the optimal model structure and input variables in terms of prediction accuracy. The estimation results show the predicted mean absolute percentage error rates of LSTM and ANN models were 3% and 5%, respectively. We compared the proposed models with existing models in the literature based on the same testing data to demonstrate the predictability of our models.

Artificial neural network↗
DOE OSTI2022

Strong Upper-Plate Heterogeneity at the Hikurangi Subduction Margin (North Island, New Zealand) Imaged by Adjoint Tomography

We use earthquake-based adjoint tomography to invert for three-dimensional structure of the North Island, New Zealand, and the adjacent Hikurangi subduction zone. The study area, having a shallow depth to the plate interface below the North Island, offers a rare opportunity for imaging material properties at an active subduction zone using land-based measurements. Starting from an initial model derived using ray tomography, we perform iterative model updates using spectral element and adjoint simulations to fit waveforms with periods ranging from 4–30 s. We perform 28 model updates using an L-BFGS optimization algorithm, improving data fit and introducing P- and S-wave velocity changes of up to ±30%. Resolution analysis using point spread functions show that our measurements are most sensitive to heterogeneities in the upper 30 km. The most striking velocity changes coincide with areas related to the active Hikurangi subduction zone. Lateral velocity structures in the upper 5 km correlate well with New Zealand geology. Here, the inversion reveals increased along-strike heterogeneity on the margin. In Cook Strait we observe a low-velocity zone interpreted as deep sedimentary basins. In the central North Island, low-velocity anomalies are linked to surface geology, and we relate velocity structures at depth to crustal magmatic activity below the Taupō Volcanic Zone.

58 GEOSCIENCES↗
DOE OSTI2024

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↗
DOE OSTI2025

A Computational Framework to design 3D stiffness gradient acoustic metamaterials for impedance matching

Acoustic waves play a crucial role in various applications, including medical imaging, non-destructive testing, and sonar systems. One of the significant challenges in these applications is impedance matching, which is essential for minimizing reflections and maximizing the transfer of acoustic energy between different media. Acoustic metamaterials offer a promising solution to this challenge. In addition to impedance control, gradient stiffness can enhance structural efficiency and enable spatial control of wave propagation, making it a valuable feature in acoustic metamaterial design. In this pa- per, we present our developed computational method to design 3D stiffness gradient acoustic metamaterials for impedance matching. The key steps in our approach include generating initial designs using a periodic covariance function to provide unit cells that are both periodic on the boundaries and randomly formed inside the unit cell. Furthermore, we integrated manufacturing constraints into the design process, ensuring that the structures are interconnected for fabrication. We propose two computational optimization algorithms: GenUnit, based on a non-dominated sorting genetic algorithm (NSGA-II), and MLMatch, which leverages differentiable machine learning. The two approaches are not separate contributions but complementary com- ponents of a unified framework. GenUnit requires no training data and directly interfaces with physics-based simulations, making it highly accurate but slower for large-scale exploration. In contrast, MLMatch is data-hungry during training but, once trained, enables near-instantaneous inference and broad design-space coverage. Together, they form a hybrid strategy: ML- Match rapidly explores the global design space, and GenUnit provides local refinement with high-fidelity accuracy. This balance between training cost, inference time, and precision is the motivation for including both methods in the same study. We applied this dual-algorithm framework to generate two metallic-based metamaterial designs that match the acoustic impedance of water while exhibiting a controlled gradient in stiffness (from stiff to soft). The stiffness gradient is particularly advantageous in applications where one side of the structure must interface with soft or sensitive surfaces, such as human tissue or delicate components. Here, this work paves the way for improved materials in various acoustic applications, particularly in ultrasound devices, by providing better impedance.

Metamaterial↗
NASA NTRS2019

Improved assessment of mangrove forests in Sundarbans East Wildlife Sanctuary using WorldView 2 and TanDEM-X high resolution imagery

Recent developments of remote sensing techniques which can capture both the structure and function of the ecosystem provide a more representative view of the landscape. These unique Earth observations were used to help improve traditional forestry surveys by providing species-specific land cover classes for mangrove forests in the Sundarbans East Wildlife Sanctuary. By combining optical data from WorldView2 (WV2; 2 m pixel) and a canopy height model derived using radar data from TanDEM-X (TDX; 12 m pixel), we identified nine mangrove and five non-mangrove classes by following an Iterative Self-Organizing Data Analysis Algorithm. Three dominant mangrove species accounted for nearly 50% of the sanctuary. Heritieria fomes disproportionately covered the largest area at 43%, overturning previous field-based estimates of Excoecaria agallocha dominance. E. agallocha and Sonneratia apetala, covered 3% and 1.47% of the sanctuary, respectively. Four mixed species classes were also identified with clear vegetation zonation patterns that trended toward species homogeneity with increasing distance from shore. The overall land cover accuracy (WV2: 89.33%; WV2-TDX: 89.89%), the Kappa Coefficient (WV2:0.88; WV2-TDX: 0.89) and change statistics between WV2 and WV2-TDX landcover classifications indicate that the WV2 imagery can separate mangrove community types without structural data. The combination of the land cover classifications and the canopy height model indicated that H. fomes were not only the most dominant forest but also, on average, the tallest (12.3 m) among the other eight mangrove types. Our large-scale mapping with high resolution optical and radar platforms can capture subtle changes in mangrove vegetation and canopy structural gradients more accurately and be used to monitor biodiversity changes and Aichi Biodiversity Targets and Indicators, which would contribute to biodiversity policy updating.

Md Mizanur Rahman↗
DOE OSTI2024

guppy i : a code for reducing the storage requirements of cosmological simulations

ABSTRACT As cosmological simulations have grown in size, the permanent storage requirements of their particle data have also grown. Even modest simulations present a major logistical challenge for the groups which run these boxes and researchers without access to high performance computing facilities often need to restrict their analysis to lower quality data. In this paper, we present guppy, a compression algorithm and code base tailored to reduce the sizes of dark matter-only cosmological simulations by approximately an order of magnitude. guppy is a ‘lossy’ algorithm, meaning that it injects a small amount of controlled and uncorrelated noise into particle properties. We perform extensive tests on the impact that this noise has on the internal structure of dark matter haloes, and identify conservative accuracy limits which ensure that compression has no practical impact on single-snapshot halo properties, profiles, and abundances. We also release functional prototype libraries in C, Python, and Go for reading and creating guppy data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
NASA NTRS1994

Lightning studies using LDAR and companion data sets

Research was conducted to use the KSC Lightning Detection and Ranging (LDAR) system, together with companion data, in four subprojects: weather forecasting and advisory applications of LDAR, LDAR in relation to field mill readings, lightning flash and stroke detection using LDAR, and LDAR in relation to radar reflectivity patterns and KSC wind profiler vertical velocities. The research is aimed at developing rules, algorithms, and training materials that can be used by the operational weather forecasters who issue weather advisories for daily ground operations and launches by NASA and the United States Air Force. During the summer of 1993, LDAR data was examined on an hourly basis from 14 thunderstorm days and compared to ground strike data measured by the Lightning Location and Protection (LLP) system. These data were re-examined during 1994 to identify, number, and track LDAR-detected storms continually throughout the day and avoid certain interpretation problems arising from the use of hourly files. An areal storm growth factor was incorporated into a scheme to use current mappings of LDAR-defined thunderstorms to predict future ground strikes. During the summer of 1994, extensive sets of LDAR and companion data have been collected for 16 thunderstorm days, including a variety of meteorological situations. Detailed case studies are being conducted to relate the occurence of LDAR to the radar structure and evolution of thunderstorms. Field mill (LPWS) data are being examined to evaluate the complementary nature of LDAR and LPLWS data in determining the time of beginning and ending of the ground strike threat at critical sites. A computerized lightning flash and stroke discrimination algorithm has been written that can be used to help locate the points of origin of the electrical discharges, help distinguish in-cloud, cloud-ground, and upward flashes, and perhaps determine when the threat of ground strikes has ceased. Surface wind tower (mesonet), radar, sounding, and KSC wind profiler data will be used to develop schemes to help anticipate the timing and location of new thunderstorm development. Analysis of this data will continue in graduate student research projects.

Forbes, Gregory S.↗
DOE OSTI2025

Adaptive anomaly detection for identifying attacks in cyber-physical systems: A systematic literature review

Modern cyberattacks in cyber-physical systems (CPS) rapidly evolve and cannot be deterred effectively with most current methods, which focus on characterizing past threats. Adaptive anomaly detection (AAD) is among the most promising techniques to detect evolving cyberattacks, with an emphasis on fast data processing and model adaptation. AAD has been researched extensively; however, to the best of our knowledge, our work is the first systematic literature review (SLR) on current research in this field. We present a comprehensive SLR, gathering 397 relevant papers and systematically analyzing 65 of them (47 research and 18 survey papers) on AAD in CPS from 2013 to November 2023. We introduce a novel taxonomy considering attack types, CPS application, learning paradigm, data management, and algorithms. Our findings show that most studies addressed either model adaptation or data processing, but rarely both simultaneously. This indicates a research gap in fully adaptive solutions. We also categorize algorithms, datasets, and attack characteristics, and summarize strengths and weaknesses across the literature. Our review provides a structured and accessible reference for researchers and practitioners, offering insights into key trends and highlighting limitations in current approaches. Finally, we outline several future research directions, including the need for integrated real-time processing and adaptive learning, explainability, and uncertainty quantification in AAD for CPS.

Adaptation↗
DOE OSTI2025

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗
DOE OSTI2023

The AXEAP2 program for K β X-ray emission spectra analysis using artificial intelligence

The processing and analysis of synchrotron data can be a complex task, requiring specialized expertise and knowledge. Our previous work addressed the challenge of X-ray emission spectrum (XES) data processing by developing a standalone application using unsupervised machine learning. However, the task of analyzing the processed spectra remains another challenge. Although the non-resonant K β XES of 3 d transition metals are known to provide electronic structure information such as oxidation and spin state, finding appropriate parameters to match experimental data is a time-consuming and labor-intensive process. Here, a new XES data analysis method based on the genetic algorithm is demonstrated, applying it to Mn, Co and Ni oxides. This approach is also implemented as a standalone application, Argonne X-ray Emission Analysis 2 ( AXEAP2 ), which finds a set of parameters that result in a high-quality fit of the experimental spectrum with minimal intervention. AXEAP2 is able to find a set of parameters that reproduce the experimental spectrum, and provide insights into the 3 d electron spin state, 3 d –3 p electron exchange force and K β emission core-hole lifetime.

36 MATERIALS SCIENCE↗