Search NASA⌕ Search

SEARCH · Search NASA

Results for “simulation datasets”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Reconstructing three-dimensional protein crystal intensities from sparse unoriented two-axis X-ray diffraction patterns

Recently, there has been a growing interest in adapting serial microcrystallography (SMX) experiments to existing storage ring (SR) sources. For very small crystals, however, radiation damage occurs before sufficient numbers of photons are diffracted to determine the orientation of the crystal. The challenge is to merge data from a large number of such `sparse' frames in order to measure the full reciprocal space intensity. To simulate sparse frames, a dataset was collected from a large lysozyme crystal illuminated by a dim X-ray source. The crystal was continuously rotated about two orthogonal axes to sample a subset of the rotation space. With the EMC algorithm [expand–maximize–compress; Loh & Elser (2009). Phys. Rev. E , 80 , 026705], it is shown that the diffracted intensity of the crystal can still be reconstructed even without knowledge of the orientation of the crystal in any sparse frame. Moreover, parallel computation implementations were designed to considerably improve the time and memory scaling of the algorithm. The results show that EMC-based SMX experiments should be feasible at SR sources.

Chemistry↗
DOE OSTI2022

Information-Theoretic Exploration of Multivariate Time-Varying Image Databases

Modern scientific simulations produce very large datasets, making interactive exploration of such data computationally prohibitive. An increasingly common data reduction technique is to store visualizations and other data extracts in a database. The Cinema project is one such approach, storing visualizations in an image database for post hoc exploration and interactive image-based analysis. This work focuses on developing efficient algorithms that can quantify various types of multivariate dependencies existing within multi-variable datasets. It applies specific mutual information measures for the quantification of salient regions from multivariate image data. Here, using such information measures, the opacity of the images is modulated so that the salient regions are automatically highlighted and the domain scientists can interactively explore the most relevant regions for scientific discovery.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Improving Robustness of Spectrogram Classifiers with Neural Stochastic Differential Equations

Signal analysis and classification is fraught with high levels of noise and perturbation. Computer-vision-based deep learning models applied to spectrograms have proven useful in the field of signal classification and detection; however, these methods aren't designed to handle the low signal-to-noise ratios inherent within non-vision signal processing tasks. While they are powerful, they are currently not the method of choice in the inherently noisy and dynamic critical infrastructure domain, such as smart-grid sensing, anomaly detection, and non-intrusive load monitoring. Currently, these models can be brittle, which makes them susceptible to noisy input. This also means they have sub-optimal stability of explanation outputs. Experts and technicians using these models to make decisions in real world scenarios need assurance that a model is performing as it is supposed to. The classification or prediction outputs it generates should be sound and grounded, not likely to change in the presence of shifting noise landscapes. In this work, we explore the idea of Neural Stochastic Differential Equations (NSDE's) to improve the robustness of models trained to classify time series data and the effect of NSDE's on the explainability of outputs. We then test the effectiveness of these approaches by applying them to a non-intrusive load monitoring (NILM) dataset that consists of simulated harmonic signals injected into a real building.

Brogan, Joel↗
DOE OSTI2023

Entropy-driven Optimal Sub-sampling of Fluid Dynamics for Developing Machine-learned Surrogates

Optimal sub-sampling of large datasets from fluid dynamics simulations is essential for training reduced-order machine learned models. A method using Shannon entropy was developed to weight flow features according to their level of information content, such that the most informative features can be extracted and used for training a surrogate model. The method is demonstrated in the canonical flow over a cylinder problem simulated with OpenFOAM. Both time-independent predictions and temporal forecasting were investigated as well as two types of prediction targets: local per-grid-point predictions and global per-time-step predictions. When tested on training a surrogate model, results indicate that our entropy-based sampling method typically outperforms random sampling and yields more reproducible results in less iterations. Finally, the method was used to train a surrogate model for modeling turbulence in magnetohydrodynamic flows, which revealed various challenges and opportunities for future research.

Brewer, Wes↗
DOE OSTI2026

PyJMAK: An Open-Source Python Toolkit for Modeling Solid-State Metallurgical Phase Transformations

Accurate prediction of metallurgical phase transformations is an essential basis for autonomous optimization and rapid part qualification. Several methods can be used to estimate the evolution of phase fractions such as JMAK kinetics-based models, phase-field models, thermodynamic models, and data-driven machine learning models. Thermodynamic and phase-field-based methodologies solve multiphysics equations requiring numerous calibration parameters and significant computational resources. As a result, the computation domain is limited to a point or on order of micron-meters. The data-driven models rely on large datasets from experiments and simulations. While the JMAK model only provides information about phase fraction evolution, it can predict this evolution in near real-time using thermal history and thermodynamic data without restriction on the domain. JMAK models have been popularly used by researchers to model phase transformations occuring during additive manufacturing or over arbitrary temperature profiles. Commercial proprietary software such as Abaqus and Ansys or closed-source in-house implementations offer the ability to model JMAK based kinetics to predict phase transformation. However, these software packages are not open-source or freely available for use and development in conjunction with manufacturing machines, sensors, and machine learning algorithms. In addition, the use of the model is restricted by a license token. In contrast, given temperature profiles at multiple points in the domain, this Python-based PyJMAK model can compute phase evolution in parallel due to its stand-alone modular, voxel-based structure, and it can be executed on high-performance computing resources without any license restrictions.

Prabhune, Bhagya [Oak Ridge National Laboratory (O↗
DOE OSTI2024

Decadal Thermal Variability of the Upper Southern Ocean: Zonal Asymmetry

Abstract As the major sink of anthropogenic heat, the Southern Ocean has shown quasi-symmetric, deep-reaching warming since the mid-twentieth century. In comparison, the shorter-term heat storage pattern of the Southern Ocean is more complex and has notable impacts on regional climate and marine ecosystems. By analyzing observational datasets and climate model simulations, this study reveals that the Southern Ocean exhibits prominent decadal (>8 years) variability extending to ∼700-m depth and is characterized by out-of-phase changes in the Pacific and Atlantic–Indian Ocean sectors. Changes in the Pacific sector are larger in magnitude than those in the Atlantic–Indian Ocean sectors and dominate the total heat storage of the Southern Ocean on decadal time scales. Instead of heat uptake through surface heat fluxes, these asymmetric variations arise primarily from wind-driven heat redistribution. Pacemaker and preindustrial simulations of the Community Earth System Model version 1 (CESM1) suggest that these variations in Southern Ocean winds arise primarily from natural variability of the tropical Pacific, as represented by the interdecadal Pacific oscillation (IPO). Through atmospheric teleconnection, the positive phase of the IPO gives rise to higher-than-normal sea level pressure and anticyclonic wind anomalies in the 50°–70°S band of the Pacific sector. These winds lead to warming of 0–700 m by driving the convergence of warm water. The opposite processes, involving cyclonic winds and upper-layer divergence, occur in the Atlantic–Indian Ocean sector. These findings aid our understanding of the time-varying heat storage of the Southern Ocean and provide useful implications on initialized decadal climate prediction.

Meteorology & Atmospheric Sciences↗
DOE OSTI2025

Self-supervised physics-informed generative networks for phase retrieval from a single X-ray hologram

X-ray phase contrast imaging significantly improves the visualization of structures with weak or uniform absorption, broadening its applications across a wide range of scientific disciplines. Propagation-based phase contrast is particularly suitable for time- or dose-critical in vivo/in situ/operando (tomography) experiments because it requires only a single intensity measurement. However, the phase information of the wave field is lost during the measurement and must be recovered. Conventional algebraic and iterative methods often rely on specific approximations or boundary conditions that may not be met by many samples or experimental setups. In addition, they require manual tuning of reconstruction parameters by experts, making them less adaptable for complex or variable conditions. Here we present a self-learning approach for solving the inverse problem of phase retrieval in the near-field regime of Fresnel theory using a single intensity measurement (hologram). A physics-informed generative adversarial network is employed to reconstruct both the phase and absorbance of the unpropagated wave field in the sample plane from a single hologram. Unlike most state-of-the-art deep learning approaches for phase retrieval, our approach does not require paired, unpaired, or simulated training data. This significantly broadens the applicability of our approach, as acquiring or generating suitable training data remains a major challenge due to the wide variability in sample types and experimental configurations. The algorithm demonstrates robust and consistent performance across diverse imaging conditions and sample types, delivering quantitative, high-quality reconstructions for both simulated data and experimental datasets acquired at beamline P05 at PETRA III (DESY, Hamburg), operated by Helmholtz-Zentrum Hereon. Furthermore, it enables the simultaneous retrieval of both phase and absorption information.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Gold-Thiolate Nanocluster Dynamics Dataset and Supplementary Files

Supplementary information accompanying the article “Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential” including the training/testing dataset, potential files, and simulation results.

36 MATERIALS SCIENCE↗
DOE OSTI2013

LANL CSSE L2: Case Study of In Situ Data Analysis in ASC Integrated Codes [Slides]

The massive, complex datasets generated by scientific simulations on next-generation computer architectures at extreme scale pose new challenges for data management and scientific understanding. A critical element in meeting these new challenges is in situ data analysis where information is reduced and analyzed as close to the point of generation as possible, for example, at run time or as the data stream to longer term storage. This milestone will demonstrate in situ data analysis in xRAGE, an ASC Eulerian Radiation Hydrodynamics code. We will work with the Eulerian Applications Project to identify target problems that will exercise physics of interest to the program, and we will work closely with users to maximize the achieved usability and productivity improvements. We will investigate enhancements to the in situ process that enable and improve techniques of data reduction and data triage in addition to improving in situ performance by using portable acceleration technology. We will report on their viability and performance in xRAGE or another ASC code. These products will provide ASC IC developers with reference codes and tools that will benefit DSW by advancing the technology for predictive science at extreme scales.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Mechanisms of Pacific decadal variability in ESMs: the roles of stochastic forcing, feedbacks & external forcing

This project explored how and why climate patterns in the Pacific Ocean—specifically Pacific Decadal Variability (PDV)—change over time, and how well leading Earth System Models (ESMs) capture these changes under different climate scenarios. By analyzing large climate model datasets and running new simulations, the team investigated how ocean and atmosphere processes interact to shape PDV. The study tested a leading scientific hypothesis using both simplified and complex models, helping to uncover the key mechanisms that drive long-term climate swings in the Pacific. This work improves our ability to detect, predict, and understand how human-driven climate change may influence major ocean-climate patterns in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Gulf of Mexico Turbulence Intensity Model Data in Observational Space

The dataset archives model-simulated turbulence intensity and meteorological profiles and timeseries at the Shell Exploration and Production Corporation's Tension Leg Platforms Ursa and Mars. The simulated data are interpolated in time and/or space according to observed quantities. The simulations were carried out for the Gulf of Mexico region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the Shell Exploration and Production Corporation's Tension Leg Platforms Ursa and Mars are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing.

17 WIND ENERGY↗
DOE OSTI2024

Northern Pacific Turbulence Intensity Model Data in Observational Space

The dataset archives model-simulated turbulence intensity and meteorological profiles and timeseries at the lidar buoys sites off the coast of California (Humboldt and Morro Bay). The simulated data are interpolated in time and/or space according to observed quantities. The simulations were carried out for the north Pacific region using the revised Weather Research and Forecasting (WRF) model version 4.2 that incorporates the implementation of online turbulence intensity (TI) calculations (Tai et al. 2023). The simulated atmospheric profiles near the Shell Exploration and Production Corporation's Tension Leg Platforms Ursa and Mars are archived. Physics parameterizations chosen for the simulations include the Thompson microphysics parameterization, Mellor-Yamada-Nakanishi Niino (MYNN) boundary layer parameterization, Mellor-Yamada-Janjic surface layer parameterization, Unified Noah land-surface parameterization, and the RRTMG longwave and shortwave radiation parameterization. Initial and boundary conditions are taken from NOAA’s High-Resolution Rapid Refresh (HRRR) product. The JPL 0.01-degree Level 4 Multiscale Ultrahigh Resolution (MUR) Global Foundation Sea Surface Temperature (SST) Analysis (V4.1) data are used as the model’s SST forcing.

17 WIND ENERGY↗
DOE OSTI2023

BOXKIT

SF-23-067 BoxKit is a library that provides building blocks to parallelize and scale data science, high performance computing, and machine learning applications for block-structured datasets. Spatial data from simulations and experiments can be accessed and managed using tools available in this library when working with more data analysis oriented packages like SciKit (https://github.com/scikit-learn/scikit-learn) and FlowNet (https://github.com/NVIDIA/flownet2-pytorch)

DHRUV, AKASH↗
NASA NTRS1983

Atmospheric effects on METSAT data

When using the J. V. Dave dataset, two channels of simulated METSAT advanced very high resolution radiometer (AVHRR) data compare favorably with actual data. Simulated NOAA6 and NOAA7 AVHRR data are presented as radiance profiles of reflected solar energy through atmosphere with three different aerosol levels. Effects of the atmosphere on the data are presented as functions of satellite view angle or pixel position on scanline. Vegetative index simultations are also profiled.

Johnson, W. R.↗
NASA NTRS1993

Satellite orbit and data sampling requirements

Climate forcings and feedbacks vary over a wide range of time and space scales. The operation of non-linear feedbacks can couple variations at widely separated time and space scales and cause climatological phenomena to be intermittent. Consequently, monitoring of global, decadal changes in climate requires global observations that cover the whole range of space-time scales and are continuous over several decades. The sampling of smaller space-time scales must have sufficient statistical accuracy to measure the small changes in the forcings and feedbacks anticipated in the next few decades, while continuity of measurements is crucial for unambiguous interpretation of climate change. Shorter records of monthly and regional (500-1000 km) measurements with similar accuracies can also provide valuable information about climate processes, when 'natural experiments' such as large volcanic eruptions or El Ninos occur. In this section existing satellite datasets and climate model simulations are used to test the satellite orbits and sampling required to achieve accurate measurements of changes in forcings and feedbacks at monthly frequency and 1000 km (regional) scale.

Rossow, William↗
NASA NTRS1994

A 500 megabyte/second disk array

Applications at the Army High Performance Computing Research Center's (AHPCRC) Graphic and Visualization Laboratory (GVL) at the University of Minnesota require a tremendous amount of I/O bandwidth and this appetite for data is growing. Silicon Graphics workstations are used to perform the post-processing, visualization, and animation of multi-terabyte size datasets produced by scientific simulations performed of AHPCRC supercomputers. The M.A.X. (Maximum Achievable Xfer) was designed to find the maximum achievable I/O performance of the Silicon Graphics CHALLENGE/Onyx-class machines that run these applications. Running a fully configured Onyx machine with 12-150MHz R4400 processors, 512MB of 8-way interleaved memory, 31 fast/wide SCSI-2 channel each with a Ciprico disk array controller we were able to achieve a maximum sustained transfer rate of 509.8 megabytes per second. However, after analyzing the results it became clear that the true maximum transfer rate is somewhat beyond this figure and we will need to do further testing with more disk array controllers in order to find the true maximum.

Ruwart, Thomas M.↗
NASA NTRS2005

Simulations of Dynamics and Transport during the September 2002 Antarctic Major Warming

A mechanistic model simulation initialized on 14 September 2002, forced by 100-hPa geopotential heights from Met Office analyses, reproduced the dynamical features of the 2002 Antarctic major warming. The vortex split on approx.25 September; recovery after the warming, westward and equatorward tilting vortices, and strong baroclinic zones in temperature associated with a dipole pattern of upward and downward vertical velocities were all captured in the simulation. Model results and analyses show a pattern of strong upward wave propagation throughout the warming, with zonal wind deceleration throughout the stratosphere at high latitudes before the vortex split, continuing in the middle and upper stratosphere and spreading to lower latitudes after the split. Three-dimensional Eliassen-Palm fluxes show the largest upward and poleward wave propagation in the 0(deg)-90(deg)E sector prior to the vortex split (coincident with the location of strongest cyclogenesis at the model's lower boundary), with an additional region of strong upward propagation developing near 180(deg)-270(deg)E. These characteristics are similar to those of Arctic wave-2 major warmings, except that during this warming, the vortex did not split below approx.600 K. The effects of poleward transport and mixing dominate modeled trace gas evolution through most of the mid- to high-latitude stratosphere, with a core region in the lower-stratospheric vortex where enhanced descent dominates and the vortex remains isolated. Strongly tilted vortices led to low-latitude air overlying vortex air, resulting in highly unusual trace gas profiles. Simulations driven with several meteorological datasets reproduced the major warming, but in others, stronger latitudinal gradients at high latitudes at the model boundary resulted in simulations without a complete vortex split in the midstratosphere. Numerous tests indicate very high sensitivity to the boundary fields, especially the wave-2 amplitude. Major warmings occurred for initial fields with stronger winds and larger vortices, but not smaller vortices, consistent with the initiation of wind-deceleration by upward-propagating waves near the poleward edge of the region where wave 2 can propagate above the jet core. Thus, given the observed 100-hPa boundary forcing, stratospheric preconditioning is not needed to reproduce a major warming similar to that observed. The anomalously strong forcing in the lower stratosphere can be viewed as the primary direct cause of the major warming.

winds↗
NASA NTRS2017

The DeepMIP Contribution to PMIP4: Experimental Design for Model Simulations of the EECO, PETM, and pre-PETM (version 1.0)

Past warm periods provide an opportunity to evaluate climate models under extreme forcing scenarios, in particular high ( greater than 800 ppmv) atmospheric CO2 concentrations. Although a post hoc intercomparison of Eocene (approximately 50 Ma) climate model simulations and geological data has been carried out previously, models of past high-CO2 periods have never been evaluated in a consistent framework. Here, we present an experimental design for climate model simulations of three warm periods within the early Eocene and the latest Paleocene (the EECO, PETM, and pre-PETM). Together with the CMIP6 pre-industrial control and abrupt 4(times) CO2 simulations, and additional sensitivity studies, these form the first phase of DeepMIP - the Deep-time Model Intercomparison Project, itself a group within the wider Paleoclimate Modeling Intercomparison Project (PMIP). The experimental design specifies and provides guidance on boundary conditions associated with palaeogeography, greenhouse gases, astronomical configuration, solar constant, land surface processes, and aerosols. Initial conditions, simulation length, and output variables are also specified. Finally, we explain how the geological data sets, which will be used to evaluate the simulations, will be developed.

climate models↗