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DOE OSTI2024

Implementation of an extensible property modeling framework in ESPEI with applications to molar volume and elastic stiffness models

Property models are becoming more widely adopted by commercial Calphad databases, but they are not nearly as common in non-commercial or traditional academic Calphad databases. A primary driver is that user-friendly Calphad modeling tools that support property models are not widely available. Here we present new property modeling capabilities that have been implemented in ESPEI (the Extensible, Self-optimizing Phase Equilibrium Infrastructure). These capabilities include both generating property model parameters from data and improvements to the algorithmic selection of the most appropriate model from a series of candidates. Additionally, two illustrative examples are given that use ESPEI to fit different property models. First, we generate molar volume model parameters for Group IV, V, and VI refractory BCC alloys based on the model by Lu et al. (2005). Second, we demonstrate the extensibility of ESPEI’s property modeling capabilities by implementing a custom PyCalphad model for BCC elastic stiffness parameters to generate and compare parameters to the ones assessed by Marker et al. (2018) using the same data. Property models generated by ESPEI can be used in PyCalphad or further optimized with uncertainty quantification using ESPEI.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Computational investigations of Dienes defect- and vacancy-induced changes in the electronic and vibrational properties of carbon fiber structural units

Carbon fiber (CF) is a promising lightweight alternative to steel and is of significant interest for energy applications. As CF continues to find new uses and is exposed to new external conditions, a noninvasive method of monitoring its structural integrity is critical. Raman spectroscopy is a commonly used method for this monitoring; however, it is highly inferential, and the interpretation of the data is not always straightforward. In this work, we perform density functional theory (DFT) calculations to investigate changes in the vibrational properties of CF structural units (i.e., graphene and graphite) caused by monovacancy and Dienes defects as a foundation for modeling more complex defects that move our model toward that of realistic CF. Using large computational supercells, we can understand how these defects change the electronic structure and vibrational properties of graphene and graphite for interdefect distances near those of the lower experimental limit. The monovacancy opens an electronic bandgap at the K point. Although no such electronic gap is opened by the Dienes defect, both defects introduce flat defect bands near the Fermi energy. The Dienes defect creates long-range deviations of the phonons, leading to substantial broadening of the highest frequency optical modes in the band structure compared to that of the pristine material. In contrast, the phonon changes caused by the monovacancy are short range, and only minor changes in the band structure or phonon density of states were observed. These findings can assist in the interpretation of experimental results by providing atomic-scale insight into key electronic and vibrational features.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Status of ICARUS NUMI Interaction Cross-Section Analysis

The ICARUS experiment, utilizing Liquid Argon Time Projection Chamber (LAr TPC) technology, has been installed at Fermilab in Chicago, Illinois, following its initial operation in Italy and subsequent refurbishment at CERN. ICARUS completed commissioning in June 2022. Currently, the experiment is in the phase of analyzing data from its two runs of physics data acquisition and gearing up for the third run. While its primary objective is to function as the far detector of the Short Baseline Neutrino program (SBN), seeking sterile neutrino signatures, ICARUS also offers diverse physics capabilities, including searches beyond the standard model and measurements of cross-sections. In addition to being exposed to the common Booster Neutrino (BNB) beamline, ICARUS also receives off-axis neutrinos from the Main Injector (NuMI) beam. Due to the off-axis angle between NuMI and ICARUS, coupled with contributions from both pion and kaon decays to neutrino fluxes, interactions of NuMI neutrinos within ICARUS can be detected over a range of several GeV in energy. These interactions present opportunities for crucial cross-section measurements and model tests within an energy range that overlaps both the SBN oscillation search and a portion of the DUNE spectrum. This poster presentation will delve into our efforts to conduct a muon-neutrino cross-section measurement, where the signal is defined by events with no pions produced in the final state of the interaction, along with some preliminary muon-neutrino inclusive measurements. Additionally, it will provide updates on the current status and future plans, including reconstruction, selection, and analysis procedures.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Development of an Unbiased Future Solar Dataset for Solar Resource Adequacy Research Over CONUS

A high-resolution, long-term solar dataset is essential for capturing the variability of solar energy resources and informing strategies to ensure grid reliability and resilience in systems with high levels of solar energy integration. This study focuses on generating unbiased, high-resolution projections of solar irradiance through a statistical downscaling framework, using Earth system model (ESM) simulations obtained from the North American Coordinated Regional Climate Downscaling Experiment (NA-CORDEX). The National Solar Radiation Database (NSRDB) is used to calibrate statistical downscaling models. The newly developed dataset provides solar irradiance, surface air temperature, and surface wind speed at 4-km and hourly resolutions across the contiguous United States (CONUS), based on two future scenarios (RCP4.5 and RCP8.5). This study outlines key steps in developing the high-resolution future solar dataset, including (1) regridding ESM data to a common 20-km resolution grid, (2) correcting ESM biases using the NSRDB, and (3) applying temporal and spatial downscaling methods to generate high-resolution (4-km, hourly) solar projections. Preliminary results indicate that downscaled projections (4-km) captured reasonable spatial patterns when compared to observations across CONUS for four variables. On average across all pixels, 4-km daily-total GHI and DNI projections showed normalized bias (nBias) less than 1% and 6% for GHI and DNI against NSRDB, respectively (nBias less than 1% and 5% for daily-average surface air temperature and surface wind speed). In terms of long-term trend for GHI and DNI, there was no strong increasing or decreasing trend (when compared to surface air temperature), but it showed a very weak decreasing trend.

14 SOLAR ENERGY↗

NASA NTRS1974

Treatment of control data in lunar phototriangulation

In lunar phototriangulation, there is a complete lack of accurate ground control points. The accuracy analysis of the results of lunar phototriangulation must, therefore, be completely dependent on statistical procedure. It was the objective of this investigation to examine the validity of the commonly used statistical procedures, and to develop both mathematical techniques and computer softwares for evaluating (1) the accuracy of lunar phototriangulation; (2) the contribution of the different types of photo support data on the accuracy of lunar phototriangulation; (3) accuracy of absolute orientation as a function of the accuracy and distribution of both the ground and model points; and (4) the relative slope accuracy between any triangulated pass points.

Wong, K. W.↗

NASA NTRS1982

Prediction of residual tensile strength of transversely impacted composite laminates

The response to low velocity impact of graphite-epoxy T300/5208 composite laminates is discussed. Steel balls of 3/8 inch, 5/8 inch, and 1 inch diameter were the projectiles. Impact energy was limited to 1.2 joules. Impacted specimens were ultrasonically C scanned to determine the impact damaged region. The threshold value of impact energy for impact damage was found to be approximately 0.3 joules. A model was developed to predict the tensile residual strength of impact damaged specimens from fracture mechanics concepts. Impacted specimens were tested in tension to provide a fracture data base. The experimental results agreed well with the predictions from fracture mechanics. In this study, the maximum impact velocity used to simulate the low velocity transverse impact from common objects like tool drops was 10 m/s.

Lal, K. M.↗

NASA NTRS1986

Table look-up estimation of signal and noise parameters from quantized observables

A table look-up algorithm for estimating underlying signal and noise parameters from quantized observables is examined. A general mathematical model is developed, and a look-up table designed specifically for estimating parameters from four-bit quantized data is described. Estimator performance is evaluated both analytically and by means of numerical simulation, and an example is provided to illustrate the use of the look-up table for estimating signal-to-noise ratios commonly encountered in Voyager-type data.

Vilnrotter, V. A.↗

NASA NTRS1987

Starburst-driven superwinds from infrared galaxies

New data is presented that indicate that strong far infrared galaxies commonly have largescale emission line nebulae whose properties are suggestive of mass outflows (superwinds), presumably driven by the high supernova rate associated with the central starburst. These data include longslit spectra of M82 which show that the radial variation of the gas pressure in the emission line nebula is in excellent agreement with a previous wind model. The M82 nebula also has a LINER spectrum, consistent with shock heating. Morphologically and spectroscopically similar emission line nebulae were found in NGC253, and Arp 220 and NGC6240. A longslit spectroscopic investigation was conducted of 20 additional very powerful far-infrared galaxies and found that they generally have spatially extended emission line nebulae whose spectra closely resemble that of the M82 nebula. If the superwind interpretation is correct, it could have many important consequences in extragalactic astronomy.

Heckman, Timothy M.↗

NASA NTRS1994

Diffusion model for lightning radiative transfer

A one-speed Boltzmann transport theory, with diffusion approximations, is applied to study the radiative transfer properties of lightning in optically thick thunderclouds. Near-infrared (lambda = 0.7774 micrometers) photons associated with a prominent oxygen emission triplet in the lightning spectrum are considered. Transient and spatially complex lightning radiation sources are placed inside a rectangular parallelepiped thundercloud geometry and the effects of multiple scattering are studied. The cloud is assumed to be composed of a homogeneous collection of identical spherical water droplets, each droplet a nearly conservative, anisotropic scatterer. Conceptually, we treat the thundercloud like a nuclear reactor, with photons replaced by neutrons, and utilize standard one-speed neutron diffusion techniques common in nuclear reactor analyses. Valid analytic results for the intensity distribution (expanded in spherical harmonics) are obtained for regions sufficiently far from sources. Model estimates of the arrival-time delay and pulse width broadening of lightning signals radiated from within the cloud are determined and the results are in good agreement with both experimental data and previous Monte Carlo estimates. Additional model studies of this kind will be used to study the general information content of cloud top lightning radiation signatures.

Koshak, William J.↗

NASA NTRS2007

NIRSS Upgrades: Final Report

This year we were able to further the NIRSS program by re-writing the data ingest and display code from LabVIEW to C++ and Java. This was leveraged by a University of Colorado Computer Science Department Senior Project. The upgrade made the display more portable and upgradeable. Comparisons with research aircraft flights conducted during AIRS-2 were also done and demonstrate reasonable skill in determining cloud altitudes and liquid water distribution. Improvements can still be made to the cloud and liquid logic. The icing hazard index was not evaluated here since that represents work in progress and needs to be made compatible with the new CIP-Severity algorithm. CIP is the Current Icing Potential product that uses a combination decision tree/fuzzy logic algorithm to combine numerical weather model output with operational sensor data (NEXRAD, GOES, METARs and voice pilot reports) to produce an hourly icing diagnosis across the CONUS. The new severity algorithm seeks to diagnose liquid water production through rising, cooling air, and depletion by ice processes. The information used by CIP is very different from that ingested by NIRSS but some common ground does exist. Additionally, the role of NIRSS and the information it both needs and provides needs to be determined in context of the Next Generation Air Traffic System (NGATS). The Weather Integrated Products Team has a plan for an Initial Operating Capability (IOC) to take place in 2012. NIRSS is not explicitly a part of that IOC but should be considered as a follow-on as part of the development path to a 2025 full capability.

Politovich, Marcia K.↗

NASA NTRS2012

Fast Simulators for Satellite Cloud Optical Centroid Pressure Retrievals, 1. Evaluation of OMI Cloud Retrievals

The cloud Optical Centroid Pressure (OCP), also known as the effective cloud pressure, is a satellite-derived parameter that is commonly used in trace-gas retrievals to account for the effects of clouds on near-infrared through ultraviolet radiance measurements. Fast simulators are desirable to further expand the use of cloud OCP retrievals into the operational and climate communities for applications such as data assimilation and evaluation of cloud vertical structure in general circulation models. In this paper, we develop and validate fast simulators that provide estimates of the cloud OCP given a vertical profile of optical extinction. We use a pressure-weighting scheme where the weights depend upon optical parameters of clouds and/or aerosol. A cloud weighting function is easily extracted using this formulation. We then use fast simulators to compare two different satellite cloud OCP retrievals from the Ozone Monitoring Instrument (OMI) with estimates based on collocated cloud extinction profiles from a combination of CloudS at radar and MODIS visible radiance data. These comparisons are made over a wide range of conditions to provide a comprehensive validation of the OMI cloud OCP retrievals. We find generally good agreement between OMI cloud OCPs and those predicted by CloudSat. However, the OMI cloud OCPs from the two independent algorithms agree better with each other than either does with the estimates from CloudSat/MODIS. Differences between OMI cloud OCPs and those based on CloudSat/MODIS may result from undetected snow/ice at the surface, cloud 3-D effects, low altitude clouds missed by CloudSat, and the fact that CloudSat only observes a relatively small fraction of an OMI field-of-view.

Joiner, J.↗

NASA NTRS2013

Data Quality Screening Service

A report describes the Data Quality Screening Service (DQSS), which is designed to help automate the filtering of remote sensing data on behalf of science users. Whereas this process often involves much research through quality documents followed by laborious coding, the DQSS is a Web Service that provides data users with data pre-filtered to their particular criteria, while at the same time guiding the user with filtering recommendations of the cognizant data experts. The DQSS design is based on a formal semantic Web ontology that describes data fields and the quality fields for applying quality control within a data product. The accompanying code base handles several remote sensing datasets and quality control schemes for data products stored in Hierarchical Data Format (HDF), a common format for NASA remote sensing data. Together, the ontology and code support a variety of quality control schemes through the implementation of the Boolean expression with simple, reusable conditional expressions as operands. Additional datasets are added to the DQSS simply by registering instances in the ontology if they follow a quality scheme that is already modeled in the ontology. New quality schemes are added by extending the ontology and adding code for each new scheme.

Strub, Richard↗

NASA NTRS2013

Future Extreme Heat Scenarios to Enable the Assessment of Climate Impacts on Public Health over the Coterminous U.S.

In the United States, extreme heat is the most deadly weather-related hazard. In the face of a warming climate and urbanization, which contributes to local-scale urban heat islands, it is very likely that extreme heat events (EHEs) will become more common and more severe in the U.S. This research seeks to provide historical and future measures of climate-driven extreme heat events to enable assessments of the impacts of heat on public health over the coterminous U.S. We use atmospheric temperature and humidity information from meteorological reanalysis and from Global Climate Models (GCMs) to provide data on past and future heat events. The focus of research is on providing assessments of the magnitude, frequency and geographic distribution of extreme heat in the U.S. to facilitate public health studies. In our approach, long-term climate change is captured with GCM outputs, and the temporal and spatial characteristics of short-term extremes are represented by the reanalysis data. Two future time horizons for 2040 and 2090 are compared to the recent past period of 1981- 2000. We characterize regional-scale temperature and humidity conditions using GCM outputs for two climate change scenarios (A2 and A1B) defined in the Special Report on Emissions Scenarios (SRES). For each future period, 20 years of multi-model GCM outputs are analyzed to develop a 'heat stress climatology' based on statistics of extreme heat indicators. Differences between the two future and the past period are used to define temperature and humidity changes on a monthly time scale and regional spatial scale. These changes are combined with the historical meteorological data, which is hourly and at a spatial scale (12 km), to create future climate realizations. From these realizations, we compute the daily heat stress measures and related spatially-specific climatological fields, such as the mean annual number of days above certain thresholds of maximum and minimum air temperatures, heat indices and a new heat stress variable developed as part of this research that gives an integrated measure of heat stress (and relief) over the course of a day. Comparisons are made between projected (2040 and 2090) and past (1990) heat stress statistics. Outputs are aggregated to the county level, which is a popular scale of analysis for public health interests. County-level statistics are made available to public health researchers by the Centers for Disease Control and Prevention (CDC) via the Wideranging Online Data for Epidemiologic Research (WONDER) system. This addition of heat stress measures to CDC WONDER allows decision and policy makers to assess the impact of alternative approaches to optimize the public health response to EHEs. Through CDC WONDER, users are able to spatially and temporally query public health and heat-related data sets and create county-level maps and statistical charts of such data across the coterminous U.S

Quattrochi, Dale A.↗

NASA NTRS2014

Linking Excessive Heat with Daily Heat-Related Mortality over the Coterminous United States

In the United States, extreme heat is the most deadly weather-related hazard. In the face of a warming climate and urbanization, which contributes to local-scale urban heat islands, it is very likely that extreme heat events (EHEs) will become more common and more severe in the U.S. This research seeks to provide historical and future measures of climate-driven extreme heat events to enable assessments of the impacts of heat on public health over the coterminous U.S. We use atmospheric temperature and humidity information from meteorological reanalysis and from Global Climate Models (GCMs) to provide data on past and future heat events. The focus of research is on providing assessments of the magnitude, frequency and geographic distribution of extreme heat in the U.S. to facilitate public health studies. In our approach, long-term climate change is captured with GCM outputs, and the temporal and spatial characteristics of short-term extremes are represented by the reanalysis data. Two future time horizons for 2040 and 2090 are compared to the recent past period of 1981- 2000. We characterize regional-scale temperature and humidity conditions using GCM outputs for two climate change scenarios (A2 and A1B) defined in the Special Report on Emissions Scenarios (SRES). For each future period, 20 years of multi-model GCM outputs are analyzed to develop a 'heat stress climatology' based on statistics of extreme heat indicators. Differences between the two future and the past period are used to define temperature and humidity changes on a monthly time scale and regional spatial scale. These changes are combined with the historical meteorological data, which is hourly and at a spatial scale (12 km) much finer than that of GCMs, to create future climate realizations. From these realizations, we compute the daily heat stress measures and related spatially-specific climatological fields, such as the mean annual number of days above certain thresholds of maximum and minimum air temperatures, heat indices, and a new heat stress variable developed as part of this research that gives an integrated measure of heat stress (and relief) over the course of a day. Comparisons are made between projected (2040 and 2090) and past (1990) heat stress statistics. Outputs are aggregated to the county level, which is a popular scale of analysis for public health interests. County-level statistics are made available to public health researchers by the Centers for Disease Control and Prevention (CDC) via the Wide-ranging Online Data for Epidemiologic Research (WONDER) system. This addition of heat stress measures to CDC WONDER allows decision and policy makers to assess the impact of alternative approaches to optimize the public health response to EHEs. Through CDC WONDER, users are able to spatially and temporally query public health and heat-related data sets and create county-level maps and statistical charts of such data across the coterminous U.S.

Quattrochi, Dale A.↗

NASA NTRS2015

Space Launch System Scale Model Acoustic Test Ignition Overpressure Testing

The overpressure phenomenon is a transient fluid dynamic event occurring during rocket propulsion system ignition. This phenomenon results from fluid compression of the accelerating plume gas, subsequent rarefaction, and subsequent propagation from the exhaust trench and duct holes. The high-amplitude unsteady fluid-dynamic perturbations can adversely affect the vehicle and surrounding structure. Commonly known as ignition overpressure (IOP), this is an important design-to environment for the Space Launch System (SLS) that NASA is currently developing. Subscale testing is useful in validating and verifying the IOP environment. This was one of the objectives of the Scale Model Acoustic Test, conducted at Marshall Space Flight Center. The test data quantifies the effectiveness of the SLS IOP suppression system and improves the analytical models used to predict the SLS IOP environments. The reduction and analysis of the data gathered during the SMAT IOP test series requires identification and characterization of multiple dynamic events and scaling of the event waveforms to provide the most accurate comparisons to determine the effectiveness of the IOP suppression systems. The identification and characterization of the overpressure events, the waveform scaling, the computation of the IOP suppression system knockdown factors, and preliminary comparisons to the analytical models are discussed.

Nance, Donald↗

DOE OSTI2024

Weak-form latent space dynamics identification

Recent work in data-driven modeling has demonstrated that a weak formulation of model equations enhances the noise robustness of a wide range of computational methods. In this paper, we demonstrate the power of the weak form to enhance the LaSDI (Latent Space Dynamics Identification) algorithm, a recently developed data-driven reduced order modeling technique. We introduce a weak form-based version WLaSDI (Weak-form Latent Space Dynamics Identification). WLaSDI first compresses data, then projects onto the test functions and learns the local latent space models. Notably, WLaSDI demonstrates significantly enhanced robustness to noise. With WLaSDI, the local latent space is obtained using weak-form equation learning techniques. Compared to the standard sparse identification of nonlinear dynamics (SINDy) used in LaSDI, the variance reduction of the weak form guarantees a robust and precise latent space recovery, hence allowing for a fast, robust, and accurate simulation. We demonstrate the efficacy of WLaSDI vs. LaSDI on several common benchmark examples including viscid and inviscid Burgers', radial advection, and heat conduction. For instance, in the case of 1D inviscid Burgers' simulations with the addition of up to 100% Gaussian white noise, the relative error remains consistently below 6% for WLaSDI, while it can exceed 10,000% for LaSDI. Similarly, for radial advection simulations, the relative errors stay below 15% for WLaSDI, in stark contrast to the potential errors of up to 10,000% with LaSDI. Moreover, speedups of several orders of magnitude can be obtained with WLaSDI. For example applying WLaSDI to 1D Burgers' yields a 140X speedup compared to the corresponding full order model.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Steep-sided domes on Venus - Characteristics, geologic setting, and eruption conditions from Magellan data

A survey of more than 95 percent of the Venus surface reveals 145 steep-sided domes which can be subdivided into a variety of morphologic forms, the most common being shaped like inverted bowls or flat-topped domes. Results of a preliminary analysis of the distribution and geologic setting of the domes are presented. The relation of the domes to analogous terrestrial features is examined, and possible models for their mode of emplacement are outlined.

Pavri, Betina↗

DOE OSTI2022

Influence of temporal variations in plasma conditions on the electric potential near self-organized dust chains

Self-organization of dust grains into stable filamentary dust structures (or “chains”) largely depends on dynamic interactions between individual charged dust grains and complex electric potential arising from the distribution of charges within a local plasma environment. Recent studies have shown that the positive column of the gas discharge plasma in the Plasmakristall-4 (PK-4) experiment at the International Space Station supports the presence of fast-moving ionization waves, which lead to variations of plasma parameters by up to an order of magnitude from the average background values. The highly variable environment resulting from ionization waves may have interesting implications for the dynamics and self-organization of dust particles, particularly concerning the formation and stability of dust chains. Here, we investigate the electric potential surrounding dust chains in the PK-4 experiment by employing a molecular dynamics model of the dust and ions with boundary conditions supplied by a particle-in-cell with Monte Carlo collision simulation of the ionization waves. The model is used to examine the effects of the plasma conditions within different regions of the ionization wave and compare the resulting dust structure to that obtained by employing the time-averaged plasma conditions. Here, the comparison between simulated dust chains and experimental data from the PK-4 experiment shows that the time-averaged plasma conditions do not accurately reproduce observed results for dust behavior, indicating that more careful treatment of plasma conditions in the presence of ionization waves is required. It is further shown that commonly used analytic forms of the electric potential do not accurately describe the electric potential near charged dust grains under these plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗