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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Assessment of Sodium Thermal Stratification Models Utilizing the TSTF Benchmark

As a result of certain transient scenarios, a thermally stratified layer of liquid sodium can develop in the bulk coolant volumes of a sodium-cooled fast reactor (SFR). In addition to the effects a stratification layer has on the temperature of the heat transport system, a stratification layer can also influence the transition to and establishment of natural circulation flow, which plays an important role in passive cooling and the inherent safety of a pool-type SFR. Therefore, the ability to accurately capture thermal stratification phenomena is important when demonstrating the safety basis of a pool-type SFR during transient sequences. The present work assesses various computational models with different fidelities in their ability to predict thermal stratification in the upper plenum of an SFR. Each computational model will be assessed using the data generated at the Thermal Stratification Test Facility (TSTF) located at the University of Wisconsin-Madison. Using measured flow rate and inlet temperature data, the measured temperature distributions of the tests are compared to the predictions of the lumped volume-based models in SAS4A/SASSYS-1, a 1D-based model in SAM, and a 3-D computational fluid dynamics (CFD) model using STAR-CCM+. The relative performance of the various computational methods is assessed with respect to key metrics such as bulk coolant temperature distribution and plenum exit temperature. A total of eight tests are analyzed, covering different combinations of flow rates (3 and 10 GPM) and upper internal structure (UIS) configurations (none, solid, porous, and open) The perfect mixing model of SAS4A/SASSYS-1 provides the highest accuracy when the flow rate is high and there is no UIS in the test vessel, as high flow rate injection promotes thermal mixing of the sodium in the test vessel. For most of the analyzed tests, the stratified volume model of SAS4A/SASSYS-1 is able to predict the delay in the outlet temperature drop and temperature distribution in the test vessel by a small number of layers to represent thermal stratification. However, the stratified volume model can only simulate a maximum of three temperature layers within a volume and when a layer approaches the elevation of the outlet, the predicted outlet temperature can demonstrate rapid, non-physical changes. The 1-D axial mixing model of SAM provides results that agree reasonably well with the measured data in the prediction of the temporal evolution of the outlet temperature with the exception of the case with a high flow rate and no UIS. The SAM 1-D model has a similar level of accuracy to CFD results when it comes to predicting the outlet temperature. CFD shows overall good agreement in predicting the temperature distribution in the test vessel and outlet temperature. As CFD can model the test vessel geometry in detail, it performs well in the cases of complex geometries such as tests that included a UIS and internal flow through the UIS resulting in active mixing of the coolant in the test vessel. Each of the models discussed in the present work has the potential to be useful during the various stages of reactor design, analysis, and licensing. The lumped-volume approach can be applied for fast turnaround safety calculations to obtain overall reactor behavior during transients. The 1-D models provide improved accuracy when stratification is expected for a relatively low increase in the computational cost. The CFD model can be utilized for confirmatory analysis of the 1-D model, when experimental measurements are not available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Spatiotemporal predictions of toxic urban plumes using deep learning

Industrial accidents, chemical spills, and structural fires can release large amounts of harmful materials that disperse into urban atmospheres and impact populated areas. Computer models are typically used to predict the transport of toxic plumes by solving fluid dynamical equations. However, these models can be computationally expensive due to the need for many grid cells to simulate turbulent flow and resolve individual buildings and streets. In emergency response situations, alternative methods are needed that can run quickly and adequately capture important spatiotemporal features. Here, we present a novel deep learning model called ST-GasNet inspired by the mathematical equations that govern the behavior of plumes as they disperse through the atmosphere. ST-GasNet learns the spatiotemporal dependencies from a limited set of temporal sequences of ground-level toxic urban plumes generated by a high-resolution large eddy simulation model. On independent sequences, ST-GasNet accurately predicts the late-time spatiotemporal evolution, given the early-time behavior as an input, even when a building splits a large plume into smaller plumes. By incorporating large-scale wind boundary condition information, ST-GasNet achieves a prediction accuracy of at least 90% on test data for the entire prediction period.

Civil and Environmental Engineering↗
NASA NTRS1986

Early differentiation of the Moon: Experimental and modeling studies

Major accomplishments include the mapping out of liquidus boundaries of lunar and meteoritic basalts at low pressure; the refinement of computer models that simulate low pressure fractional crystallization; the development of a computer model to calculate high pressure partial melting of the lunar and Martian interiors; and the proposal of a hypothesis of early lunar differentiation based upon terrestrial analogs.

Longhi, J.↗
DOE OSTI2021

Tonal Emergence: An agent-based model of tonal coordination

Humans have a remarkable capacity for coordination. Our ability to interact and act jointly in groups is crucial to our success as a species. Joint Action (JA) research has often concerned itself with simplistic behaviors in highly constrained laboratory tasks. But there has been a growing interest in understanding complex coordination in more open-ended contexts. In this regard, collective music improvisation has emerged as a fascinating model domain for studying basic JA mechanisms in an unconstrained and highly sophisticated setting. A number of empirical studies have begun to elucidate coordination mechanisms underlying joint musical improvisation, but these empirical findings have yet to be cached out in a working computational model. The present work fills this gap by presenting TonalEmergence, an idealized agent-based model of improvised musical coordination. TonalEmergence models the coordination of notes played by improvisers to generate harmony (i.e., tonality), by simulating agents that stochastically generate notes biased towards maximizing harmonic consonance given their partner’s previous notes. Here, the model replicates an interesting empirical result from a previous study of professional jazz pianists: feedback loops of mutual adaptation between interacting agents support the production of consonant harmony. The model is further explored to show how complex tonal dynamics, such as the production and dissolution of stable tonal centers, are supported by agents that are characterized by (i) a tendency to strive toward consonance, (ii) stochasticity, and (iii) a limited memory for previously played notes. TonalEmergence thus provides a grounded computational model to simulate and probe the coordination mechanisms underpinning one of the more remarkable feats of human cognition: collective music improvisation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Assessing Metal Ion Assignment Accuracy in Protein Data Bank Models via Elemental Spectroscopy

Accurate representation of metal ions in macromolecular structures is critical for chemical interpretation, computational modeling, and machine-learning methods that rely on Protein Data Bank (PDB) entries. However, the elemental identity of metals modeled in crystallographic structures is often inferred indirectly and rarely validated experimentally. Here, we combine Particle Induced X-ray Emission (PIXE) and X-ray Fluorescence Spectroscopy (XRFS) to determine the elemental composition of protein samples used to generate 70 deposited metalloprotein crystal structures. By analyzing the original protein material employed for crystallization, but before the addition of crystallization buffer solutions, we assess whether the modeled metal ions in deposited structures are consistent with experimentally detectable elemental content. We find that in a majority of cases, the metals modeled in the corresponding PDB entries are inconsistent with the metals present in the protein samples before crystallization, or that additional metals are present but not represented in the structural models. Spectroscopic results were integrated with automated crystallographic validation metrics, including real-space Z-difference (RSZD) analysis and systematic rerefinement, to evaluate atomic-number mismatch at metal sites. PIXE and XRFS show strong agreement for dominant elemental signals and provide complementary, scalable approaches for identifying suspect metal assignments. This work does not address physiological or functional metalation but instead highlights a widespread data integrity issue in deposited macromolecular structures, PDB-wide. These results establish an experimentally corroborated link between elemental identity and crystallographic validation metrics, enabling the large-scale detection of chemically inconsistent annotations in structural databases used for computational modeling and machine learning.

Crystallization↗
DOE OSTI2022

ADROC: An Emulation Experimentation Platform for Advancing Resilience of Control Systems

Cyberattacks against industrial control systems have increased over the last decade, making it more critical than ever for system owners to have the tools necessary to understand the cyber resilience of their systems. However, existing tools are often qualitative, subject matter expertise-driven, or highly generic, making thorough, data-driven cyber resilience analysis challenging. The ADROC project proposed to develop a platform to enable efficient, repeatable, data-driven cyber resilience analysis for cyber-physical systems. The approach consists of two phases of modeling: computationally efficient math modeling and high-fidelity emulations. The first phase allows for scenarios of low concern to be quickly filtered out, conserving resources available for analysis. The second phase supports more detailed scenario analysis, which is more predictive of real-world systems. Data extracted from experiments is used to calculate cyber resilience metrics. ADROC then ranks scenarios based on these metrics, enabling prioritization of system resources to improve cyber resilience.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu 64 Zr 36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Overview of heat transfer and fluid flow problem areas encountered in Stirling engine modeling

NASA Lewis Research Center has been managing Stirling engine development programs for over a decade. In addition to contractual programs, this work has included in-house engine testing and development of engine computer models. Attempts to validate Stirling engine computer models with test data have demonstrated that engine thermodynamic losses need better characterization. Various Stirling engine thermodynamic losses and efforts that are underway to characterize these losses are discussed.

Tew, Roy C., Jr.↗
DOE OSTI2020

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

Electrostatic interactions play a pivotal role in enzymatic catalysis and are increasingly modeled explicitly in computational enzyme design; nevertheless, they are challenging to measure experimentally. Using vibrational Stark effect (VSE) spectroscopy, we have measured electric fields inside the active site of the enzyme ketosteroid isomerase (KSI). These studies have shown that these fields can be unusually large, but it has been unclear to what extent they specifically stabilize the transition state (TS) relative to a ground state (GS). In the following, we use crystallography and computational modeling to show that KSI’s intrinsic electric field is nearly perfectly oriented to stabilize the geometry of its reaction’s TS. Moreover, we find that this electric field adjusts the orientation of its substrate in the ground state so that the substrate needs to only undergo minimal structural changes upon activation to its TS. This work provides evidence that the active site electric field in KSI is preorganized to facilitate catalysis and provides a template for how electrostatic preorganization can be measured in enzymatic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Grid-based minimization at scale: Feldman-Cousins corrections for light sterile neutrino search

High Energy Physics (HEP) experiments generally employ sophisticated statistical methods to present results in searches of new physics. In the problem of searching for sterile neutrinos, likelihood ratio tests are applied to short-baseline neutrino oscillation experiments to construct confidence intervals for the parameters of interest. The test statistics of the form Δχ2 is often used to form the confidence intervals, however, this approach can lead to statistical inaccuracies due to the small signal rate in the region-of-interest. In this paper, we present a computational model for the computationally expensive Feldman-Cousins corrections to construct a statistically accurate confidence interval for neutrino oscillation analysis. The program performs a grid-based minimization over oscillation parameters and is written in C++. Our algorithms make use of vectorization through Eigen3, yielding a single-core speed-up of 350 compared to the original implementation, and achieve MPI data parallelism by employing DIY. We demonstrate the strong scaling of the application at High-Performance Computing (HPC) sites. We utilize HDF5 along with HighFive to write the results of the calculation to file.

Wospakrik, Marianette↗
DOE OSTI2025

NeuroCoreX: Brain-Inspired Computing from Code to Circuit

NeuroCoreX is an open-source codebase that enables the implementation of brain-inspired, energy-efficient neuromorphic computing models on FPGA hardware. Designed to support real-time learning, all-to-all neural connectivity, and flexible network architectures, NeuroCoreX offers a hands-on, accessible platform for exploring biologically inspired models of neural computation. It empowers researchers, students, and developers to implement and experiment with adaptive systems—bringing the power of neuromorphic computing to a broader community through a low-cost, scalable, and reconfigurable framework.

Gautam, Ashish [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

A study of the Rayleigh-Taylor Instability during deceleration in inertial confinement fusion relevant conditions [Slides]

Large Planar targets with significant room for RTI evolution could have the potential to reach regimes where magnetic field damping of RTI is observable. Hot-electron generation at 1 PW/cm 2 and greater can introduced substantial preheat to experimental targets. Manufacturing defects can create further 3D complexity in targets designed and modeled in 2D. Computational models used in experimental designing do not always account for all the physics present and must be reevaluated based on experimental data. 3D modeling and provide high fidelity estimates on what the experimental data will look like, and can be utilized for high fidelity bench-marking or complex 3D experimental design work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1973

Use of 4-D atmospheric models in the simulation of radiometric measurements

Atmospheric moisture data contained in the Global 4-D Atmospheric Models developed in previous studies were analyzed to establish regional differences. The regional values of precipitable water along latitudinal belts were compared with values derived from the corresponding atmospheric models defined in the U.S Standard Atmosphere Supplement. The effects of the differences between the 4-D Models and the Standard Atmosphere Models on radiometric computations in the infrared window and water vapor absorption band regions were evaluated using a standard computation model of radiation transfer through a cloudless atmosphere. The significance of these differences in simulation is discussed.

Chang, D. T.↗
NASA NTRS1974

Observations and calculations of atmospheric helium 10830 emission

Observations and computer model calculations of helium excitation and transport were carried out. The following conclusions can be drawn: (1) the dawn helium density in the thermosphere is greater than the dusk helium density by 50 per cent or more, in contrast to the static diffusion models but in agreement with the dynamic models; (2) the computed He 10830 intensities are inconsistent with the observations when use of the new Penning ionization cross section for loss of atomic oxygen is used; (3) conjugate photoelectron precipitation is responsible for excitation of atmospheric helium at middle latitudes, but it is not evident in the observations at the equator or Brazil (L equals 1.1); (4) the computations predict greater conjugate effects than observed, leading to the possibility of strong interhemispheric absorption.

Christensen, A. B.↗
NASA NTRS1983

Finite element modeling and analysis of tires

Predicting the response of tires under various loading conditions using finite element technology is addressed. Some of the recent advances in finite element technology which have high potential for application to tire modeling problems are reviewed. The analysis and modeling needs for tires are identified. Reduction methods for large-scale nonlinear analysis, with particular emphasis on treatment of combined loads, displacement-dependent and nonconservative loadings; development of simple and efficient mixed finite element models for shell analysis, identification of equivalent mixed and purely displacement models, and determination of the advantages of using mixed models; and effective computational models for large-rotation nonlinear problems, based on a total Lagrangian description of the deformation are included.

Noor, A. K.↗
NASA NTRS1981

On the measurement of precipitation frequencies by passive microwave radiometery

Over most of the microwave spectrum, raindrops both absorb and scatter radiation producing large changes in brightness temperatures relative to clear or cloudy conditions. Since the structure of rain varies substantially for different rain rates and climatological backgrounds, the raindrop size distribution, the rain layer thickness and the ice clouds above the rain layer are all important inputs to the model computations. The subsequent modeling involves applying the Mie theory to derive the absorption and scattering effects and the radiative transfer calculation is based upon a variational iterative approach which takes account of the multiple scattering effect of the rain layer. Results over both ocean and land backgrounds are demonstrated. It is also demonstrated that by using discrimination tests of the radiometric data, the rain/no rain decision can be made and the rainfall rate can be retrieved from a statistical inversion technique.

Kidder, S. Q.↗
NASA NTRS1983

Galilean satellite geomorphology

Research on this task consisted of the development and initial application of photometric and photoclinometric models using interactive computer image processing and graphics. New programs were developed to compute viewing and illumination angles for every picture element in a Voyager image using C-matrices and final Voyager ephemerides. These values were then used to transform each pixel to an illumination-oriented coordinate system. An iterative integration routine permits slope displacements to be computed from brightness variations, and correlated in the cross-sun direction, resulting in two dimensional topographic data. Figure 1 shows a 'wire-mesh' view of an impact crater on Ganymede, shown with a 10-fold vertical exaggeration. The crater, about 20 km in diameter, has a central mound and raised interior floor suggestive of viscous relaxation and rebound of the crater's topography. In addition to photoclinometry, the computer models that have been developed permit an examination on non-topographically-derived variations in surface brightness.

Malin, M. C.↗
NASA NTRS1988

Ocean alkalinity and the Cretaceous/Tertiary boundary

A biogeochemical cycle model resolving ocean carbon and alkalinity content is applied to the Maestrichtian and Danian. The model computes oceanic concentrations and distributions of Ca(2+), Mg(2+), and Sigma-CO2. From these values an atmospheric pCO2 value is calculated, which is used to estimate rates of terrestrial weathering of calcite, dolomite, and calcium and magnesium silicates. Metamorphism of carbonate rocks and the subsequent outgassing of CO2 to the atmosphere are parameterized in terms of carbonate rock reservoir sizes, total land area, and a measure of overall tectonic activity, the sea-floor generation rate. The ocean carbon reservoir computed by the model is used with Deep Sea Drilling Project (DSDP) C-13 data to estimate organic detrital fluxes under a variety of ocean mixing rate assumptions. Using Redfield ratios, the biogenic detrital flux estimate is used to partition the ocean carbon and alkalinity reservoirs between the mixed layer and deep ocean. The calcite flux estimate and carbonate ion concentrations are used to determine the rate of biologically mediated CaCO3 titration. Oceanic productivity was severely limited for approximately 500 kyr following the K/T boundary resulting in significant increases in total ocean alkalinity. As productivity returned to the ocean, excess carbon and alkalinity was removed from the ocean as CaCO3. Model runs indicate that this resulted in a transient imbalance in the other direction. Ocean chemistry returned to near-equilibrium by about 64 mybp.

Caldeira, K. G.↗