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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Lattice QCD and Neutrino-Nucleus Scattering

This document is one of a series of white papers from the USQCD Collaboration. Here, we discuss opportunities for Lattice QCD in neutrino-oscillation physics, which inevitably entails nucleon and nuclear structure. In addition to discussing pertinent Lattice QCD calculations of nucleon and nuclear matrix elements, the interplay with models of nuclei is discussed. This program of Lattice QCD calculations is relevant to current and upcoming neutrino experiments, becoming increasingly important on the timescale of LBNF/DUNE and HyperK.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Agile Cradle-to-Grave (Agile C2G) v1

The concept for the AgileC2G Model is based on well-documented input-output methods first introduced by Wassily Leontief. These matrices are more commonly used to represent monetary inputs and outputs by sector. In contrast, the developers have constructed a model that uses a customized matrix consisting of key products and services (in place of sectors) that are directly and/or indirectly relevant to bioenergy systems (and energy systems more broadly). Their matrix tracks inputs and outputs based on physical units and uses prices only to complete the required calculations before converting total requirements back to physical units of interest.

Scown, Corinne↗
DOE OSTI2025

2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results

This data package contains input files and simulation results for a two-dimensional (2D) reactive transport model used to quantitatively analyze the coupled hydrological and biogeochemical processes governing shale weathering and associated biogeochemical fluxes under realistic environmental conditions in the high-elevation East River Watershed. These data support the conclusions presented in Stolze et al. (Water Resources Research, under review), "Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope". The model simulates atmospheric-subsurface gas exchange, subsurface water flow, and shale weathering processes under dynamic, year-scale conditions along a shale-underlain hillslope located in the East River watershed. The simulations were performed using the PFLOTRAN flow and reactive transport code and executed on the Perlmutter supercomputer to leverage its large-scale parallel computing capabilities. The data package contains two zipped folders, "model_input_files" and "simulation_results", and one readme.txt file. "model_input_files" contains the necessary input files to run the calibrated base-base model presented in Stolze et al. (Water Resources Research, under review). "simulation_results" contains a single hdf5 file ("Output_2D_hillslope_model.h5") which includes the results of simulation performed using the base-case model. This file can be opened with HDFView 3.1.4, Python, or MATLAB. "readme.txt" contains relevant information about the base-case model and provides guidelines on how to run the associated input files provided in the folder "model_input_files". Furthermore, readme.txt provides information regarding the model results provided in "Output_2D_hillslope_model.h5" such as matrix dimensionality and output units. Field datasets used to evaluate model performance were collected at three monitoring wells located along a hillslope transect (PLM1, PLM2, and PLM3). Dissolved ion concentration data were collected from November 2016 to October 2021 for Ca, Mg, DIC, Na, K, SO4 (Dong et al., 2025 - dic_npoc_data_2014_2024.zip - DOI:10.15485/1660459; Williams et al., 2025 - anion_data_2014_2024.zip - DOI:10.15485/1668054; Dong et al., 2025 - cation_data_2014_2024.zip - DOI:10.15485/1668055). Note that we used the files named er_PLM1_xx_yy, er_PLM2_xx_yy, and er_PLM3_xx_yy where xx stands for the name of the aqueous species and yy stands for the depth where the measurements were performed. Soil water content ([0 - 1] m) and water table depth were collected from November 2016 to October 2021 (Wan et al., 2024 - Dynamic_water_table__depthsFig2b.csv and Soil_water_content_Fig4e.csv - DOI:10.15485/2322567). Gaseous CO2 concentration were collected from October 2020 to December 2021(Wan et al., 2024 - Soil_CO2_concentrations_Fig4h.csv - DOI:10.15485/2322567) Gaseous CO2 flux from the subsurface to the atmosphere were collected in the vicinity of PLM2 from October 2019 to May 2022 (Wu et al., 2025). Soil microbial biomass concentration was measured from August 2016 to June 2017 (Sorensen et al., 2019 - 2017_East_River_Pumphouse_Microbial_Biomass__1_.csv - DOI:10.15485/1577267) All field data are published as CSV files compatible with Microsoft Excel, MATLAB, and Python, or as text files. The coordinates of the monitoring wells and the CO2(g) flux sensor in the coordinate system WGS84 are: -PLM1: [38.9197710 ; -106.9492750] -PLM2: [38.9201580 ; -106.9487170] -PLM3: [38.9207843 ; -106.9483668] -PLM4: 38.9210060 ; -106.9479528] -CO2(g) flux sensor: [38.9199180 ; -106.9489906] ------------------------------------------------------------------------------------------- This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BER-ERCAP 23980, BER-ERCAP 28550, and BER-ERCAP 33789.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Effect of Silicon in U-10Mo Alloy

This document details a method for evaluating the effect of silicon impurity content on U-10Mo alloys. Silicon concentration in U-10Mo alloys has been shown to impact the following: volume fraction of precipitate phases, effective density of the final alloy, and 235-U enrichment in the gamma-UMo matrix. This report presents a model for calculating these quantities as a function of Silicon concentration, which along with fuel foil characterization data, will serve as a reference for quality control of the U-10Mo final alloy Si content. Additionally, detailed characterization using scanning electron microscope imaging, transmission electron microscope diffraction, and atom probe tomography showed that Silicon impurities present in U-10Mo alloys form a Si-rich precipitate phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Resonance Parameter Evaluation of n + 88 Sr reactions for ENDF/B-VIII.1 Library

An evaluation of n+ 88 Sr reactions up to 950 keV was compiled from a publicly available set of resonance parameters. Starting from the repository of the ENDF/B-VIII.0 library, an evaluated nuclear data file was assembled and submitted for inclusion to the Evaluated Nuclear Data File (ENDF)/B-VIII.1 release. This evaluation features an external function representation defined by pole strengths and R ∞ parameters over the entire resolved resonance range. This work improves the modeling of the R-matrix parameterization from multi-Level Breit-Wigner resonance parameters to Reich-Moore formalism, and it also extends thrice the upper energy range of the current ENDF/B-VIII.0 resolved resonance evaluation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Assessing the National Off-Cycle Benefits of 2-Layer HVAC Technology Using Dynamometer Testing and a National Simulation Framework

Some CO2-reducing technologies have real-world benefits not captured by regulatory testing methods. This paper documents a two-layer heating, ventilation, and air-conditioning (HVAC) system that facilitates faster engine warmup through strategic increased air recirculation. The performance of this technology was assessed on a 2020 Hyundai Sonata. Empirical performance of the technology was obtained through dynamometer tests at Argonne National Laboratory. Performance of the vehicle across multiple cycles and cell ambient temperatures with the two-layer technology active and inactive indicated fuel consumption reduction in nearly all cases. A thermally sensitive powertrain model, the National Renewable Energy Laboratory's FASTSim Hot, was calibrated and validated against vehicle testing data. The developed model included the engine, cabin, and HVAC system controls. Validation of component thermal models and engine efficiency ensured accurate thermal dynamics, fuel consumption, and two-layer benefit. The real-world benefit of the two-layer technology was calculated by simulating the validated powertrain model across a representative test matrix comparing performance with and without the two-layer system. Simulation across the test matrix revealed a real-world representative benefit of 0.0835%. Analysis of test matrix results at the regional level revealed the most benefit in cold climates and rural regions. Mean results across cycle length sensitivity simulations revealed a larger real-world benefit of 0.0872%. These benefit values can be considered a more accurate assessment of real-world technology performance. Future work is planned to explore the requisite number of drive cycles to ensure the full technology benefit is captured.

2-layer↗
DOE OSTI2014

Estimating the Impact of Vadose Zone Sources on Groundwater to Support Performance Assessment of Soil Vapor Extraction

Soil vapor extraction (SVE) is a prevalent remediation approach for volatile contaminants in the vadose zone. To support selection of an appropriate endpoint for the SVE remedy, an evaluation is needed to determine whether vadose zone contamination has been diminished sufficiently to protect groundwater. When vapor-phase transport is an important component of the overall contaminant fate and transport from a vadose zone source, the contaminant concentration expected in groundwater is controlled by a limited set of parameters, including specific site dimensions, vadose zone properties, and source characteristics. An approach was developed for estimating the contaminant concentration in groundwater resulting from a contaminant source in the vadose zone based on pre-modeling contaminant transport for a matrix of parameter value combinations covering a range of potential site conditions. An interpolation and scaling process are then applied to estimate groundwater impact for site-specific conditions.

58 GEOSCIENCES↗
DOE OSTI2025

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting​

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Interaction of electromagnetic radiation with magnetically functionalized CNT nanocomposite in the subterahertz frequency range

The interaction of electromagnetic radiation with a magnetically functionalized nanocomposite based on carbon nanotubes (CNTs) is considered using the model of random distribution of ferromagnetic nanoparticles in the carbon matrix characterized by the presence of resistive–inductive–capacitive coupling (contours). The model is based on the representation of the nanocomposite as a system consisting of the CNT matrix, ferromagnetic nanoparticles, and the interfaces between CNTs and nanoparticles. The wide range of possible resonant phenomena caused both by the presence of contours and the properties of the CNT nanocomposite is shown.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Matrix Product (GEMM) Performance Data from GPUs

Timing data for mixed precision GEMM matrix product operations on several GPU models, including NVIDIA V100 and A100, AMD MI100 and Intel P580. Also data from machine learning model training on this data using Scikit-learn.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Load partitioning between the bcc-iron matrix and NiAl-type precipitates in a ferritic alloy on multiple length scales

An understanding of load sharing among constituent phases aids in designing mechanical properties of multiphase materials. Here we investigate load partitioning between the body-centered-cubic iron matrix and NiAl-type precipitates in a ferritic alloy during uniaxial tensile tests at 364 and 506 C on multiple length scales by in situ neutron diffraction and crystal plasticity finite element modeling. Our findings show that the macroscopic load-transfer efficiency is not as high as that predicted by the Eshelby model; moreover, it depends on the matrix strain-hardening behavior. We explain the grain-level anisotropic load-partitioning behavior by considering the plastic anisotropy of the matrix and elastic anisotropy of precipitates. We further demonstrate that the partitioned load on NiAl-type precipitates relaxes at 506 C, most likely through thermally-activated dislocation rearrangement on the microscopic scale. Furthermore, the study contributes to further understanding of load-partitioning characteristics in multiphase materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Minimal one-dimensional model of bad metal behavior from fast particle-hole scattering

A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other quantum critical systems. Here, we propose a one-dimensional (1D) model to capture key aspects of the 2D Dirac fluid while including lattice effects and being amenable to nonperturbative computation. When interactions are added to the Dirac-like 1D dispersion without opening a gap, we show that this kind of irrelevant interaction is able to preserve Fermi-liquid-like quasiparticle features while relaxing a zero-momentum charge current via collisions between particle-hole excitations, leading to resistivity that is linear in temperature via a mechanism previously discussed for large-diameter metallic carbon nanotubes. We further provide a microscopic lattice model and obtain numerical results via density-matrix renormalization group simulations, which support the above physical picture. The limits on such fast relaxation at strong coupling are of considerable interest because of the ubiquity of bad metals in experiments.

1-dimensional systems↗
DOE OSTI2021

Application of an efficient generator-coordinate subspace-selection algorithm to neutrinoless double- β decay

The generator coordinate method begins with the variational construction of a set of nonorthogonal mean-field states that span a subspace of the full many-body Hilbert space. These states are then often projected onto states with good quantum numbers to restore symmetries, leading to a set with members that can be similar to one another, and it is sometimes possible to reduce this set without greatly affecting results. Here, we propose a greedy algorithm that we call the energy-transition-orthogonality procedure (ENTROP) to select subsets of important states. As applied here, the approach selects on the basis of diagonal energy, orthogonality, and contribution to the matrix element that governs neutrinoless double-β decay. We present both shell-model and preliminary ab initio calculations of this matrix element for the decay of 76Ge, with quadrupole deformation parameters and the isoscalar pairing strength as generator coordinates. ENTROP converges quickly, reducing significantly the number of basis states needed for an accurate calculation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Graph link prediction in computer networks using Poisson matrix factorisation

Graph link prediction is an important task in cybersecurity: relationships between entities within a computer network, such as users interacting with computers or system libraries and the corresponding processes that use them, can provide key insights into adversary behaviour. Poisson matrix factorisation (PMF) is a popular model for link prediction in large networks, particularly useful for its scalability. In this article PMF is extended to include scenarios that are commonly encountered in cybersecurity applications. Specifically, an extension is proposed to explicitly handle binary adjacency matrices and include known categorical covariates associated with the graph nodes. A seasonal PMF model is also presented to handle seasonal networks. To allow the methods to scale to large graphs, variational methods are discussed for performing fast inference. The results show an improved performance over the standard PMF model and other statistical network models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Factorization of Binary Matrices: Rank Relations, Uniqueness and Model Selection of Boolean Decomposition

The application of binary matrices are numerous. Representing a matrix as a mixture of a small collection of latent vectors via low-rank decomposition is often seen as an advantageous method to interpret and analyze data. In this work, we examine the factorizations of binary matrices using standard arithmetic (real and nonnegative) and logical operations (Boolean and $\mathbb{Z}$ 2 ). We examine the relationships between the different ranks, and discuss when factorization is unique. In particular, we characterize when a Boolean factorization X = W$\land$H has a unique W, a unique H (for a fixed W), and when both W and H are unique, given a rank constraint. We introduce a method for robust Boolean model selection, called BMFk, and show on numerical examples that BMFk not only accurately determines the correct number of Boolean latent features but reconstruct the pre-determined factors accurately.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Line mixing in parallel and perpendicular bands of CO 2 : A further test of the refined Robert-Bonamy formalism

Starting from the refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)], we propose here an extension of line mixing studies to infrared absorptions of linear polyatomic molecules having stretching and bending modes. The present formalism does not neglect the internal degrees of freedom of the perturbing molecules, contrary to the energy corrected sudden (ECS) modelling, and enables one to calculate the whole relaxation matrix starting from the potential energy surface. Meanwhile, similar to the ECS modelling, the present formalism properly accounts for roles played by all the internal angular momenta in the coupling process, including the vibrational angular momentum. The formalism has been applied to the important case of CO 2 broadened by N 2 . Finally, applications to two kinds of vibrational bands (Σ → Σ and Σ → Π) have shown that the present results are in good agreement with both experimental data and results derived from the ECS model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A System-Level Cost Modeling Framework for Design for Remanufacturing: A Case Study of an Agricultural Machine Transmission

Remanufacturing offers significant environmental and economic benefits by restoring end-of-life products to as-new conditions. Although extensive research has been conducted on the topic, the adoption of remanufacturing practices remains limited across various industries. A primary barrier to broader implementation is the substantial upfront investment required, which necessitates reliable cost modeling to justify potential future savings. Most existing models treat components independently and ignore inter-component dependencies. We develop a probabilistic, system-level cost modeling framework that integrates reliability, reusability, and a dependency matrix to capture cascading effects across components over multiple life cycles. Our model identifies those critical components that maximize remanufacturing benefits across a product's many lives. A toy example and an industry case study (John Deere PowrQuad transmission subassembly) illustrate how design alternatives affect cumulative cost. Using a Monte Carlo simulation (MCS) to perform life cycle cost analysis on the system with different design changes, we show the normalized average cost savings after three remanufacturing cycles. Accounting for dependencies meaningfully alters cost projections and ignoring them underestimates accumulated cost by up to 20% in our examples. Furthermore, the results of our study confirm that accounting for component interdependencies is necessary to produce cost estimates that meet industry standards.

Life Cycle Analysis and Design↗