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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Validation of MCNP Critical Benchmark Models of Moderated Highly Enriched Uranium Slabs

A new centralized repository of high-quality MCNP models of critical benchmark experiments is currently under development at Los Alamos National Laboratory (LANL). The benchmark experiments are described in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook, and the initial set of benchmark models are derived from the Whisper Suite provided with MCNP6.2. This effort is a collaboration among the Nuclear Criticality Safety, Nuclear Data, and Monte Carlo code development/application organizations at LANL. The goal is to build a single LANL benchmark collection that is up to date with the latest ICSBEP revision, has a formal review and revision process, is contained in an open-source repository, and utilizes new Python tools for improved input and output file review. This paper describes the validation of the models associated with HEU-MET-FAST-007, “Uranium Metal Slabs Moderated with Polyethylene, Plexiglas, and Teflon”. The Monte Carlo n-Particle (MCNP) models were compared to the second revision of HEU-MET-FAST-007. The experiment considered critical configurations of highly enriched uranium (HEU) metal slabs and various moderators in 43 unique cases. The slabs of uranium were separated by layers of moderating material, forming an assembly. The assembly was separated in two halves with one half placed on a stationary table and the other attached to a moveable table that could be raised and lowered via pulleys connected to the ceiling of the shielded room. To reach criticality, the two halves were brought together with a negligible gap between the assemblies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Validation of MCNP Critical Benchmark Models of PU-MET-FAST-016

A new centralized repository of high-quality MCNP models of critical benchmark experiments is currently under development at Los Alamos National Laboratory (LANL). The repository is the combined effort of the Nuclear Criticality Safety, Nuclear Data, and Monte Carlo code development/application organizations at LANL. The initial set of benchmark models in the repository are derived from the Whisper Suite provided with MCNP6.2 and are evaluated against the benchmark experiments described in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook. The goal is to build a single LANL benchmark collection that is up to date with the latest ICSBEP revision, has a formal review and revision process, is contained in an open-source repository, and utilizes new Python tools for improved input and output file review. This paper describes the validation of the models associated with PU-MET-FAST-016, “Flooded 3X3X3 Arrays of 3-kg Plutonium (Pu) Metal Cylinders – Phase I”. In this critical experiment, twenty-seven 3-kg Pu metal cylinders with a height of 46.33 ± 0.15 mm and diameter of 65.25 ± 0.05 mm were arranged in a cubic array. The Pu cylinders were sealed in aluminum cans, and three cans were placed in each of nine perforated aluminum sleeves, as shown in Fig. 1. The nine sleeves were supported by an aluminum frame that allowed for control of the lateral spacing of the cylinders, both in the X and Y directions. The benchmark experiment measured thirteen configurations. Of these configurations, six were modeled using MCNP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Nudging allows direct evaluation of coupled climate models with in situ observations: a case study from the MOSAiC expedition

Comparing the output of general circulation models to observations is essential for assessing and improving the quality of models. While numerical weather prediction models are routinely assessed against a large array of observations, comparing climate models and observations usually requires long time series to build robust statistics. Here, we show that by nudging the large-scale atmospheric circulation in coupled climate models, model output can be compared to local observations for individual days. We illustrate this for three climate models during a period in April 2020 when a warm air intrusion reached the MOSAiC (Multidisciplinary drifting Observatory for the Study of Arctic Climate) expedition in the central Arctic. Radiosondes, cloud remote sensing and surface flux observations from the MOSAiC expedition serve as reference observations. The climate models AWI-CM1/ECHAM and AWI-CM3/IFS miss the diurnal cycle of surface temperature in spring, likely because both models assume the snowpack on ice to have a uniform temperature. CAM6, a model that uses three layers to represent snow temperature, represents the diurnal cycle more realistically. During a cold and dry period with pervasive thin mixed-phase clouds, AWI-CM1/ECHAM only produces partial cloud cover and overestimates downwelling shortwave radiation at the surface. AWI-CM3/IFS produces a closed cloud cover but misses cloud liquid water. Our results show that nudging the large-scale circulation to the observed state allows a meaningful comparison of climate model output even to short-term observational campaigns. We suggest that nudging can simplify and accelerate the pathway from observations to climate model improvements and substantially extends the range of observations suitable for model evaluation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

Three Decades of Precision Orbit Determination Progress, Achievements, Future Challenges and its Vital Contribution to Oceanography and Climate Research

Although satellite altimetry has been around for thirty years, the last fifteen beginning with the launch of TOPEX/Poseidon (TP) have yielded an abundance of significant results including: monitoring of ENS0 events, detection of internal tides, determination of accurate global tides, unambiguous delineation of Rossby waves and their propagation characteristics, accurate determination of geostrophic currents, and a multi-decadal time series of mean sea level trend and dynamic ocean topography variability. While the high level of accuracy being achieved is a result of both instrument maturity and the quality of models and correction algorithms applied to the data, improving the quality of the Climate Data Records produced from altimetry is highly dependent on concurrent progress being made in fields such as orbit determination. The precision orbits form the reference frame from which the radar altimeter observations are made. Therefore, the accuracy of the altimetric mapping is limited to a great extent by the accuracy to which a satellite orbit can be computed. The TP mission represents the first time that the radial component of an altimeter orbit was routinely computed with an accuracy of 2-cm. Recently it has been demonstrated that it is possible to compute the radial component of Jason orbits with an accuracy of better than 1-cm. Additionally, still further improvements in TP orbits are being achieved with new techniques and algorithms largely developed from combined Jason and TP data analysis. While these recent POD achievements are impressive, the new accuracies are now revealing subtle systematic orbit error that manifest as both intra and inter annual ocean topography errors. Additionally the construction of inter-decadal time series of climate data records requires the removal of systematic differences across multiple missions. Current and future efforts must focus on the understanding and reduction of these errors in order to generate a complete and consistent time series of improved orbits across multiple missions and decades required for the most stringent climate-related research. This presentation discusses the POD progress and achievements made over nearly three decades, and presents the future challenges, goals and their impact on altimetric derived ocean sciences.

Luthcke, Scott↗
NASA NTRS2011

The NASA Lightning Nitrogen Oxides Model (LNOM): Recent Updates and Applications

Improvements to the NASA Marshall Space Flight Center Lightning Nitrogen Oxides Model (LNOM) and its application to the Community Multiscale Air Quality (CMAQ) modeling system are presented. The LNOM analyzes Lightning Mapping Array (LMA) and National Lightning Detection Network(tm) (NLDN) data to estimate the raw (i.e., unmixed and otherwise environmentally unmodified) vertical profile of lightning NOx (= NO + NO2). Lightning channel length distributions and lightning 10-m segment altitude distributions are also provided. In addition to NOx production from lightning return strokes, the LNOM now includes non-return stroke lightning NOx production due to: hot core stepped and dart leaders, stepped leader corona sheath, K-changes, continuing currents, and M-components. The impact of including LNOM-estimates of lightning NOx for an August 2006 run of CMAQ is discussed.

Koshak, William↗
NASA NTRS2021

Comparison of chemical lateral boundary conditions for air quality predictions over the contiguous United States during pollutant intrusion events

The National Air Quality Forecast Capability (NAQFC) operated in U.S.’s National Oceanic and Atmospheric Administration (NOAA) provides the operational forecast guidance for ozone and fine particulate matters with aerodynamic diameters less than 2.5μm (PM2.5) over the contiguous 48 U.S. states (CONUS) using the Community Multi-scale Air Quality (CMAQ) model. The existing NAQFC uses climatological chemical lateral boundary conditions ( CLBCs), which cannot capture pollutant intrusion events originating outside of the model domain. In this study, we developed a model framework to use dynamic CLBCs from the Goddard Earth Observing System Model, version 5 (GEOS) to drive NAQFC. A mapping of the GEOS chemical species to the CMAQ’s Carbon Bond 5 (CB05)-Aero6 species was developed. The utilization of the GEOS dynamic CLBCs in NAQFC showed the best overall performance in simulating the surface observations during the Saharan dust intrusion and Canadian wildfire events in summer 2015.The simulated PM2.5 was improved from 0.18 to 0.37 and the mean bias was reduced from -6.74 μg/m3 to -2.96 μg/m3 over CONUS. Although the effect of CLBCs on the PM2.5 correlation was mainly near the inflow boundary, its impact on the background concentrations reached further inside the domain. The CLBCs could affect background ozone concentrations through the inflows of ozone itself and its precursors, such as CO. It was further found that the aerosol optical thickness (AOT) from satellite retrievals correlated well with the column CO and elemental carbon from GEOS. The satellite-derived AOT CLBCs generally improved the model performance for the wildfire intrusion events during a summer 2018 case study, and demonstrated how satellite observations of atmospheric composition could be used as an alternative method to capture the air quality effects of intrusions when the global model CLBCs, such as GEOS CLBCs, are not available.

Community Multi-scale Air Quality (CMAQ) model↗
DOE OSTI2023

Quantifying co-benefits of water quality policies: An integrated assessment model of land and nitrogen management

Due to the nature of nitrogen cycling, policies designed to address water quality concerns have the potential to provide benefits beyond the targeted water quality improvements. For example, actions to protect water quality by reducing nitrate leaching from agriculture also reduce emissions of nitrous oxide, a potent greenhouse gas. These positive effects, which are incidental to the regulation's intended target, are termed “co-benefits.” To quantify the co-benefits associated with reduced nitrate leaching, we integrate an economic model of farmer decision making with a model of terrestrial nitrogen cycling for the watershed surrounding Lake Mendota, Wisconsin, USA. Our modeling approach provides a framework that links air and water pollutants in an agri-environmental system and offers a direction for future studies. Our model results highlight the finding that the co-benefits from nitrous oxide abatement are substantial, and their inclusion increases the benefit–cost ratio of water quality policies. Consideration of these co-benefits has the potential to reverse the conclusions of benefit–cost analysis in the assessment of current water quality policies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Combining pairwise structural similarity and deep learning interface contact prediction to estimate protein complex model accuracy in CASP15

Abstract Estimating the accuracy of quaternary structural models of protein complexes and assemblies (EMA) is important for predicting quaternary structures and applying them to studying protein function and interaction. The pairwise similarity between structural models is proven useful for estimating the quality of protein tertiary structural models, but it has been rarely applied to predicting the quality of quaternary structural models. Moreover, the pairwise similarity approach often fails when many structural models are of low quality and similar to each other. To address the gap, we developed a hybrid method (MULTICOM_qa) combining a pairwise similarity score (PSS) and an interface contact probability score (ICPS) based on the deep learning inter‐chain contact prediction for estimating protein complex model accuracy. It blindly participated in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 and performed very well in estimating the global structure accuracy of assembly models. The average per‐target correlation coefficient between the model quality scores predicted by MULTICOM_qa and the true quality scores of the models of CASP15 assembly targets is 0.66. The average per‐target ranking loss in using the predicted quality scores to rank the models is 0.14. It was able to select good models for most targets. Moreover, several key factors (i.e., target difficulty, model sampling difficulty, skewness of model quality, and similarity between good/bad models) for EMA are identified and analyzed. The results demonstrate that combining the multi‐model method (PSS) with the complementary single‐model method (ICPS) is a promising approach to EMA.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Analysis of air quality management with emphasis on transportation sources

The current environment and practices of air quality management were examined for three regions: Denver, Phoenix, and the South Coast Air Basin of California. These regions were chosen because the majority of their air pollution emissions are related to mobile sources. The impact of auto exhaust on the air quality management process is characterized and assessed. An examination of the uncertainties in air pollutant measurements, emission inventories, meteorological parameters, atmospheric chemistry, and air quality simulation models is performed. The implications of these uncertainties to current air quality management practices is discussed. A set of corrective actions are recommended to reduce these uncertainties.

English, T. D.↗
DOE OSTI2022

DISTEMA: distance map-based estimation of single protein model accuracy with attentive 2D convolutional neural network

Abstract Background Estimation of the accuracy (quality) of protein structural models is important for both prediction and use of protein structural models. Deep learning methods have been used to integrate protein structure features to predict the quality of protein models. Inter-residue distances are key information for predicting protein’s tertiary structures and therefore have good potentials to predict the quality of protein structural models. However, few methods have been developed to fully take advantage of predicted inter-residue distance maps to estimate the accuracy of a single protein structural model. Result We developed an attentive 2D convolutional neural network (CNN) with channel-wise attention to take only a raw difference map between the inter-residue distance map calculated from a single protein model and the distance map predicted from the protein sequence as input to predict the quality of the model. The network comprises multiple convolutional layers, batch normalization layers, dense layers, and Squeeze-and-Excitation blocks with attention to automatically extract features relevant to protein model quality from the raw input without using any expert-curated features. We evaluated DISTEMA’s capability of selecting the best models for CASP13 targets in terms of ranking loss of GDT-TS score. The ranking loss of DISTEMA is 0.079, lower than several state-of-the-art single-model quality assessment methods. Conclusion This work demonstrates that using raw inter-residue distance information with deep learning can predict the quality of protein structural models reasonably well. DISTEMA is freely at https://github.com/jianlin-cheng/DISTEMA

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

ET-AL: Entropy-targeted active learning for bias mitigation in materials data

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tensile Property and Lifetime Prediction for Low-Temperature Aged Uranium-Niobium Alloys

Thermal aging models and lifetime predictions for uranium-niobium (U-Nb) alloys were created using an approach similar to those previously employed. Lifetime estimates for generic U-6Nb components were thus updated; the reported value being 800 years. This update represents a small change in lifetime vs. that of the 2012 assessment (540 years). This lifetime estimate emerged from consideration of several model fits specific to the aging datasets and properties chosen. Aging was quantified using quasi-static tensile properties measured on specimens artificially aged for up to 10 years. The major change relative to the most recent 2012 LANL assessment was that a more comprehensive body of U-Nb literature data was mined, in addition to being augmented by the latest LANL and UK AWE data. The tensile data compilation was published separately (LANL report LA-14493, December 2016). Recognizing the chemical banding of industrially produced U-6Nb, models were developed for the mid-range (6 wt.%) and extrema (4 and 8 wt.%) compositions. Lifetime estimates were calculated for all three alloy classes (4, 6, 8 wt.% nominal) and two measures of total tensile elongation (TE) to failure, namely TE-ext. — extensometer method, and TE-NCD — normalized crosshead displacement method. The conservative assumption was made that whichever composition (4, 6, or 8 wt.% Nb) and property (TE-ext or TE-NCD) was the first to cross the ductility failure threshold would limit the lifetime of the entire component. Tensile strength properties did not figure into the lifetime predictions, but could be useful as age-sensitive diagnostics and were also modeled. Of these, only first yield strength is expected to show a change at 40°C aging vs. time = 0 over the ~100-year timespan of engineering interest. Second yield strength evolves more slowly, and ultimate tensile strength slower still. Among all the models, the apparent activation energies for aging were mostly in the narrow 29– 37 kcal/mol range, which is close to that for diffusion of Nb in gamma-uranium. This agreement may be coincidental. The data from recent long-term aging studies substantially improved the model fit quality and robustness of the lifetimes. Appendices document sensitivity studies of the model fits and lifetimes with respect to using more limited datasets. These results highlight the limitations of relying solely on data from scattered literature studies and smaller datasets more generally.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Modeling of vortex generated sound in solid propellant rocket motors

There is considerable evidence based on both full scale firings and cold flow simulations that hydrodynamically unstable shear flows in solid propellant rocket motors can lead to acoustic pressure fluctuations of significant amplitude. Although a comprehensive theoretical understanding of this problem does not yet exist, procedures were explored for generating useful analytical models describing the vortex shedding phenomenon and the mechanisms of coupling to the acoustic field in a rocket combustion chamber. Since combustion stability prediction procedures cannot be successful without incorporation of all acoustic gains and losses, it is clear that a vortex driving model comparable in quality to the analytical models currently employed to represent linear combustion instability must be formulated.

Flandro, G. A.↗
NASA NTRS1999

Characterization of the Heat Extraction Capability of a Compliant, Sliding, Thermal Interface for Use in a High Temperature, Vacuum Microgravity Furnace

Much of the material science gained in microgravity research requires processing a sample in a high performance furnace. One such furnace currently being designed is the Quench Module Insert (QMI). The Principle Investigators, for whom the furnace is proposed, require high temperature gradients in their cylindrical samples to achieve the science objectives. One of the components critical to achieving high sample axial temperature gradients in the Quench Module Insert is a high performance cold zone to extract the heat from the sample. This cold zone employs a compliant, sliding thermal interface based on a Vel-Therm felt. This felt provides a conductive path between the Sample Cartridge Assembly (SCA) exterior surface and the interior surface of the water cooled chill block while allowing movement of the sample relative to the chill block. The Vel-Therm felt is composed of long polymer-based fibers affixed to a thin flexible substrate layer. The fibers are oriented perpendicular to this substrate giving the felt the appearance of a velvet fabric. The Vel-Therm felt heat extraction capability was quantified in earlier tests performed in an inert gas environment. The current activity, described in this paper, is intended to characterize the extraction capability of Vel-Therm felt in a vacuum environment similar to the QMI environment. This testing is necessary to quantify the thermal performance of the Vel-Therm felt and the sensitivity of that performance to key variables. The data derived from these tests will be incorporated into the current thermal models to improve the quality of the models and reduce uncertainty of the analytical results. In addition, the data will be used to help select the appropriate Vel-Therm felt and set proper operating limits as well as assess the performance range of the furnace. The objective of this test is to measure the heat extraction rate of the Vel-Therm felt as specified by the effective heat transfer coefficient. Therefore, the test setup was designed to force the bulk of the heat transfer through the area where the Vel-Therm felt was applied. A heat source, consisting of a ceramic heating element encased in a Copper (Cu) housing is mounted on four isolated support rods. A 6-layer molybdenum radiation shield is used to insulate against heat loss from the heater and prevent heat exchange between the hot and cold sides of the test apparatus. The Vel-Therm felt is affixed to the surface of the cold sink, a water-cooled Cu chill block. An adjustable plate supports and isolates the cold sink from above and is used to control the amount of the deflection of the Vel- Therm when in contact with the Cu heating element housing. The primary means of establishing the power being conducted through the felt is to measure the energy being transferred to the water passing through the chill block. Analysis was performed to support the assumption that the source and sink surfaces were approximately isothermal under the specific test conditions. As a check on the amount of power passing through the felt, the power supplied to the heater was also measured. Thermocouples were strategically located throughout the test apparatus for measurement purposes. A bell jar was lowered over the assembly to impose vacuum conditions. Currently, variables tested have been fiber compression and fiber type and surface temperatures (both the hot and cold side temperatures are hypothesized to be important to the performance of the Vel-Therm.) Selected runs were repeated to ensure consistency and repeatability. Results obtained thus far reveal that Vel-Therm performance is significantly degraded by fibers being exposed to high compression. It also shows that performance is somewhat negatively impacted by previous compression, thereby, raising the question of repeatability. In addition, early results show a significant dependence on temperature. A computer aided mathematical analysis of the test setup is ongoing. The results will be correlated to actual results. The correlation will examine such details as parasitic loses, conduction down the power leads and many other concerns.

Bellomy-Ezell, Jenny↗
NASA NTRS1999

Flow Quality Measurements in an Aerodynamic Model of NASA Lewis' Icing Research Tunnel

As part of an ongoing effort to improve the aerodynamic flow characteristics of the Icing Research Tunnel (IRT), a modular scale model of the facility was fabricated. This 1/10th-scale model was used to gain further understanding of the flow characteristics in the IRT. The model was outfitted with instrumentation and data acquisition systems to determine pressures, velocities, and flow angles in the settling chamber and test section. Parametric flow quality studies involving the insertion and removal of a model of the IRT's distinctive heat exchanger (cooler) and/or of a honeycomb in the settling chamber were performed. These experiments illustrate the resulting improvement or degradation in flow quality.

Canacci, Victor A.↗
DOE OSTI2021

Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion

Combinatorial fusion analysis (CFA) is an approach for combining multiple scoring systems using the rank-score characteristic function and cognitive diversity measure. One example is to combine diverse machine learning models to achieve better prediction quality. In this work, we apply CFA to the synthesis of metal halide perovskites containing organic ammonium cations via inverse temperature crystallization. Using a data set generated by high-throughput experimentation, four individual models (support vector machines, random forests, weighted logistic classifier, and gradient boosted trees) were developed. We characterize each of these scoring systems and explore 66 possible combinations of the models. When measured by the precision on predicting crystal formation, the majority of the combination models improves the individual model results. The best combination models outperform the best individual models by 3.9 percentage points in precision. In addition to improving prediction quality, we demonstrate how the fusion models can be used to identify mislabeled input data and address issues of data quality. In particular, we identify example cases where all single models and all fusion models do not give the correct prediction. Experimental replication of these syntheses reveals that these compositions are sensitive to modest temperature variations across the different locations of the heating element that can hinder or enhance the crystallization process. In summary, we demonstrate that model fusion using CFA can not only identify a previously unconsidered influence on reaction outcome but also be used as a form of quality control for high-throughput experimentation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

PARETO 0.5.0 Release

PARETO 0.5.0 Release. Highlights: Treatment Center Modeling - New case study with desalination, clean brine, and evaporation treatment technologies - New option to reduce disposal capacity due to Seismic Response Areas (SRA) - New option to consider water sharing outside of system General Updates - New features for Sankey Diagram visualization (multiple regions, filtered time periods) - Introduce badges to README.md - Convert documentation to ASCII LaTeX - Code cleaning and maintenance - Correct strategic model documentation typo - Update and format treatment demo input spreadsheet Bug Fixes - Fix water quality operational model results printing bug - Piping and trucking variables are now built only over defined arcs instead of all possible connections - Revise pipeline expansion cost constraints, ensure that all pipelines built incur cost

PARETO,PARETO-UI,PSE,Process Systems Engineering,P↗
DOE OSTI2025

A quality-agnostic combinatoric cost estimation model for large-format directed energy deposition metal additive manufacturing

Directed energy deposition (DED) additive manufacturing (AM) processes are amenable to synergistic combination into multi-process AM systems due to similar requirements for automation and energy sources. This work analyzes the economic performance of such DED AM systems from a quality-agnostic combinatoric standpoint with a model that calculates lowest-cost system combinations based on part geometry and process performance metrics. Common DED AM systems research focuses on a single process and does not consider the process, system, and application in the context of all possible system combinations (e.g., the combined set of process selection(s), motion system(s), and process hardware), leading to limited applicability of the resulting DED AM systems to cost-sensitive components such as those found in energy generation applications. The model developed herein incorporates the capital, material, and energy costs associated with DED AM system combinations into a predictive tool for estimating part and system cost, the output of which is intended to guide deployment of finite research and development resources towards DED AM system combinations with the lowest costs and greatest likelihood of economic impact. The DED AM systems identified by this framework may enable domestic production of the large conventionally cast and forged components necessary for energy generation.

Shanafield, Alexandra [ORNL]↗