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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Temperature effect on turbulent burning velocity of lean premixed hydrogen/air flames

Hydrogen has drawn great attention in recent years as a carbon-free fuel. The turbulent burning velocity (S T ) is an important parameter for the design and modeling of hydrogen-fueled engines given the high propagation speed of hydrogen flames. It has been well documented that S T of hydrogen flames can be dramatically increased by thermo-diffusive effects which are sensitive to thermodynamic conditions. Previous studies have mainly focused on the pressure effect on S T of lean hydrogen flames, while the temperature effect has been largely ignored. Here, in the present study, the turbulent burning velocity for a lean hydrogen/air mixture over a wide range of temperatures (300–641 K) and pressures (1–15 atm) is investigated through direct numerical simulations of statistically planar turbulent premixed flames. Results show that the variation of normalized turbulent burning velocity (S T /S L , where S L is the laminar flame speed) with temperature and pressure is mainly controlled by the variation of the stretching factor I 0 . While S T /S L is only marginally dependent on temperature at the atmospheric pressure, it exhibits a decreasing trend with temperature at an elevated pressure (10 atm). This is associated with different temperature dependencies of flame surface area enlargement at the two different pressures, despite the monotonically decreasing trends of I 0 with temperature at both pressures. In addition, under engine-relevant conditions where the temperature and pressure increase simultaneously, the promotion effect of pressure is found to be largely canceled out by the suppression effect of temperature, leading to only a slight increase in I 0 and S T /S L . The observed trends are further explained through detailed flame dynamic analysis. Furthermore, I 0 at different temperatures and pressures is found to correlate very well with the enhancement of fuel consumption rate in the critically strained laminar flames. The present study elucidates the strong impact of temperature on S T of lean premixed hydrogen/air flames at elevated pressures and provides new insights into the modeling of S T , especially for engine-relevant conditions.

Wang, Yiqing [Argonne National Laboratory (ANL), A↗
DOE OSTI2025

First observation of antiproton annihilation at rest on argon in the LArIAT experiment

We report the first observation and measurement of antiproton annihilation at rest on argon track and shower multiplicities and particle identification conducted with the LArIAT experiment. Stopping antiprotons from the Fermilab Test Beam Facility’s charged particle test beam are identified using beamline instrumentation and LArIAT’s liquid argon time projection chamber (LArTPC). The charged particle multiplicity from the annihilation vertex is manually evaluated via hand scanning, yielding a mean of 3.2 ± 0.4 tracks and a standard deviation of 1.3 tracks, consistent with a semiautomated reconstruction resulting in 2.8 ± 0.4 tracks and a standard deviation of 1.2 tracks. Both methods are consistent with Monte Carlo simulations within statistical uncertainty. The shower multiplicities and particle identification for outgoing tracks are also consistent with eant4 model predictions. These results, obtained from a low-statistics sample, provide a foundation for higher-statistics studies in larger LArTPCs, which could refine modeling of intranuclear annihilation on argon and inform scenarios such as neutron-antineutron oscillations. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Visual Analytics of Crosstalk in Quantum Hardware

Crosstalk remains a major obstacle to building scalable and fault-tolerant quantum computers. Conventional diagnostic techniques-often based on numerical simulation or statistical modeling-struggle to scale with hardware complexity and offer limited interpretability. In this work, we present a visual analytics framework for diagnosing qubit crosstalk using lightweight, circuit-based models integrated with an interactive user interface. Our approach quantifies correlations between active and idle qubits under parameterized single- and twoqubit operations, enabling detection of both spatial and gateinduced crosstalk. The system incorporates qubit topology and gate performance data to support sector-based exploration and correlation mapping. This tool assists users in identifying correlated error sources, informing qubit placement strategies, and guiding noise-aware circuit design.

Chae, Junghoon [ORNL] (ORCID:0000000206016746)↗
DOE OSTI2022

A Framework for Inverse Prediction Using Functional Response Data

Inverse prediction models have commonly been developed to handle scalar data from physical experiments. However, it is not uncommon for data to be collected in functional form. When data are collected in functional form, it must be aggregated to fit the form of traditional methods, which often results in a loss of information. For expensive experiments, this loss of information can be costly. In this study, we introduce the functional inverse prediction (FIP) framework, a general approach which uses the full information in functional response data to provide inverse predictions with probabilistic prediction uncertainties obtained with the bootstrap. The FIP framework is a general methodology that can be modified by practitioners to accommodate many different applications and types of data. We demonstrate the framework, highlighting points of flexibility, with a simulation example and applications to weather data and to nuclear forensics. Results show how functional models can improve the accuracy and precision of predictions.

42 ENGINEERING↗
DOE OSTI2026

Unraveling design principles of protein landscapes in photosynthetic membranes in plant chloroplasts

The supramolecular organization of proteins within photosynthetic membranes is crucial for energy conversion in plants. Here, we introduce an analytical and computational pipeline that integrates high-resolution cryo–scanning electron microscopy, biochemical quantification, advanced Monte Carlo computer simulations, and statistical methods to elucidate the elusive protein landscapes of grana membranes in intact Arabidopsis leaves. Our integrated analysis challenges the prevailing view that particles on the exoplasmic fracture faces in freeze-fracture samples represent photosystem II exclusively. Instead, these particles also include cytochrome b 6 f complexes. Furthermore, our steric clash analysis demonstrates that stacked membranes contain a mixture of larger PSII supercomplexes (C 2 S 2 M 2 and C 2 S 2 ) in addition to a smaller complex (C 2 ). This suggests that in vivo PSII supercomplexes exist in an equilibrium distribution of differing sizes. Furthermore, we discovered that, although size exclusion effects govern the global protein arrangement, local packing exhibits orientational order indicative of lateral attractive protein-protein interactions.

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

Accelerating LHC phenomenology with analytic one-loop amplitudes: A C++ interface to MCFM

Abstract The evaluation of one-loop matrix elements is one of the main bottlenecks in precision calculations for the high-luminosity phase of the Large Hadron Collider. To alleviate this problem, a new C++ interface to the "Image missing" <#comment/> parton-level Monte Carlo is introduced, giving access to an extensive library of analytic results for one-loop amplitudes. Timing comparisons are presented for a large set of Standard Model processes. These are relevant for high-statistics event simulation in the context of experimental analyses and precision fixed-order computations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Environmental Conditions Affecting Global Mesoscale Convective System Occurrence

Abstract The ERA5 environments of mesoscale convective systems (MCSs), tracked from satellite observations, are assessed over a 20-yr period. The use of a large set of MCS tracks allows us to robustly test the sensitivity of the results to factors such as region, latitude, and diurnal cycle. We aim to provide novel information on environments of observed MCSs for assessments of global atmospheric models and to improve their ability to simulate MCSs. Statistical analysis of all tracked MCSs is performed in two complementary ways. First, we investigate the environments when an MCS has occurred at different spatial scales before and after MCS formation. Several environmental variables are found to show marked changes before MCS initiation, particularly over land. The vertically integrated moisture flux convergence shows a robust signal across different regions and when considering MCS initiation diurnal cycle. We also found spatial scale dependence of the environments between 200 and 500 km, providing new evidence of a natural length scale for use with MCS parameterization. In the second analysis, the likelihood of MCS occurrence for given environmental conditions is evaluated, by considering all environments and determining the probability of being in an MCS core or shield region. These are compared to analogous non-MCS environments, allowing discrimination between conditions suitable for MCS and non-MCS occurrence. Three environmental variables are found to be useful predictors of MCS occurrence: total column water vapor, midlevel relative humidity, and total column moisture flux convergence. Such relations could be used as trigger conditions for the parameterization of MCSs, thereby strengthening the dependence of the MCS scheme on the environment. Significance Statement Large storm systems called mesoscale convective systems form across Earth. These are collections of thunderstorms, with associated high-level clouds that produce substantial, lighter rainfall and modulate Earth’s energy balance. They produce hazardous weather conditions, such as floods and high winds, and are responsible for a high percentage of rainfall in many regions globally. We investigate the environmental conditions under which they form, so that we can understand the spatial extent of the environment which is important for their formation, and also where and when the effects of these storms might be felt. The novel information generated here should help improve the representation of these storms in weather and climate models, improving the prediction of rainfall, thunderclouds, and high-level clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Dataset for manuscript "Equipartition and the temperature of maximum density of TIP4P/2005 water"

We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but differ from those obtained using time-steps that have been shown earlier to lead to a breakdown of equipartition. The temperature of maximum density (TMD) is 277.15 K with time-step 0.25 or 0.50 fs, but is shifted to progressively lower values for longer time-steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water-water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid-vapor phase envelope. We present a simple physically transparent reasoning to highlight the separation of the time-scales between translational and rotational motion. We also develop a metric, Chi, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating Chi is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time-steps (less than or equal to 0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct-ensemble sampling is fundamental to ensure reproducibility across codes and simulation alogrithms. The included dataset provides the raw data used in the preparation of the graphs noted in the manuscript.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chemical controls on the propagation and healing of subcritical fractures

Human activities involving subsurface reservoirs—resource extraction, carbon and nuclear waste storage—alter thermal, mechanical, and chemical steady-state conditions in these systems. Because these systems exist at lithostatic pressures, even minor chemical changes can cause chemically assisted deformation. Therefore, understanding how chemical effects control geomechanical properties is critical to optimizing engineering activities. The grand challenge in predicting the effect of chemical processes on mechanical properties lays in the fact that these phenomena take place at molecular scales, while they manifest all the way to reservoir scales. To address this fundamental challenge, we investigated chemical effects on deformation in model and real systems spanning molecular- to centimeter scales. We used theory, experiment, molecular dynamics simulation, and statistical analysis to (1) identify the effect of simple reactions, such as hydrolysis, on molecular structures in interfacial regions of stressed geomaterials; (2) quantify chemical effects on the bulk mechanical properties, fracture and displacement for granular rocks and single crystals; (3) develop initial understanding of universal scaling for individual displacement events in layered geomaterials; and (4) develop analytic approximations for the single-chain mechanical response utilizing asymptotically correct statistical thermodynamic theory. Taken together, these findings advance the challenging field of chemo-mechanics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving Additive Manufactured Component Performance through Multi-Scale Microstructure Simulation and Process Optimization

The purpose of this project was to utilize computational tools to understand the relationships between processing, microstructure, and properties for additively manufactured (AM) aluminum alloys for automotive applications, and to provide an engineering solution for helping to optimize process conditions. The project leverages ORNL developments in computational modeling, including AM process modeling, phase-field based microstructure evolution predictions, and data analytics techniques for mapping process conditions to material outcomes. The project utilized an Al-Cu-Mn-Zr alloy as a model material for studying formation of defects and microstructural features in response to variations in process conditions. Based on both pre-existing experimental data and simulation results, statistical process maps were constructed to identify regions of process space with minimal defect formation and advantageous microstructures and properties. The software tools used for this purpose were successful disseminated to GM, who were able to successful compile the relevant HPC codes within their own computing ecosystem and perform initial calculations to reproduce ORNL results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Analysis on Evaluations of Monterey Bay Aquarium Research Institute’s Wave Energy Converter’s Field Data Using WEC-Sim and Gazebo: A Simulation Tool Comparison

Although many studies have validated wave energy converter (WEC) numerical models against scaled prototype experimental data, there remains a notable lack of validation using data from full-scale deployed WECs. This paper compares two numerical models of Monterey Bay Aquarium Research Institute’s Wave Energy Converter (MBARI-WEC), a two-body point absorber with an electro-hydraulic power take-off system (PTO). The models are implemented in WEC-Sim/Simscape and Gazebo Simulator. A statistical analysis of the models was performed, and field results were obtained to compare the models’ accuracy in predicting the RMS piston velocity, RMS motor speed, and mean electric power compared to field data for 56 observations across varying sea states. The Gazebo model demonstrated a closer agreement across all three parameters for a majority of the observations. When compared to the field data, the Gazebo and WEC-Sim models exhibited average mean electric power overestimations of 13% and 22%, respectively.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Historical and Future Windstorms in the Northeastern United States

Large-scale windstorms represent an important atmospheric hazard in the Northeastern US (NE) and are associated with substantial socioeconomic losses. Regional simulations performed with the Weather Research and Forecasting (WRF) model using lateral boundary conditions from three Earth System Models (ESMs: Geophysical Fluid Dynamics Laboratory (GFDL), Hadley Centre Global Environment Model (HadGEM) and Max Planck Institute (MPI)) are used to quantify possible future changes in windstorm characteristics and/or changes in the parent cyclone types responsible for windstorms. WRF nested within MPI ESM best represents important aspects of historical windstorms and the cyclone types responsible for generating windstorms compared with a reference simulation performed with the ERA-Interim reanalysis for the historical climate. The spatial scale and frequency of the largest windstorms in each simulation defined using the greatest extent of exceedance of local 99.9th percentile wind speeds (U > U999) plus 50-year return period wind speeds (U50,RP) do not exhibit secular trends. Projections of extreme wind speeds and windstorm intensity/frequency/geolocation and dominant parent cyclone type associated with windstorms vary markedly across the simulations. Only the MPI nested simulations indicate statistically significant differences in windstorm spatial scale, frequency and intensity over the NE in the future and historical periods. This model chain, which also exhibits the highest fidelity in the historical climate, yields evidence of future increases in 99.9th percentile 10 m height wind speeds, the frequency of simultaneous U > U999 over a substantial fraction (5–25%) of the NE and the frequency of maximum wind speeds above 22.5 ms−1. These geophysical changes, coupled with a projected doubling of population, leads to a projected tripling of a socioeconomic loss index, and hence risk to human systems, from future windstorms.

Pryor, Sara C. (ORCID:0000000348473440)↗
DOE OSTI2021

The Last Journey. II. SMACC—Subhalo Mass-loss Analysis Using Core Catalogs

Here we introduce Subhalo Mass-loss Analysis using Core Catalogs (SMACC). SMACC adds a mass model to substructure merger trees based on halo "core tracking." Our approach avoids the need for running expensive subhalo finding algorithms and instead uses subhalo mass-loss modeling to assign masses to halo cores. We present details of the SMACC methodology and demonstrate its excellent performance in describing halo substructure and its evolution. Validation of the approach is carried out using cosmological simulations at significantly different resolutions. We apply SMACC to the 1.24-trillion-particle Last Journey simulation and construct core catalogs with the additional mass information. These catalogs can be readily used as input to semianalytic models or subhalo abundance matching approaches to determine approximate galaxy distributions, as well as for in-depth studies of small-scale structure evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Dual control and prevention of the turn-off phenomenon in a class of mimo systems

A recently developed methodology of adaptive dual control based upon sensitivity functions is applied here to a multivariable input-output model. The plant has constant but unknown parameters. It represents a simplified linear version of the relationship between the vibration output and the higher harmonic control input for a helicopter. The cautious and the new dual controller are examined. In many instances, the cautious controller is seen to turn off. The new dual controller modifies the cautious control design by numerator and denominator correction terms which depend upon the sensitivity functions of the expected future cost and avoids the turn-off and burst phenomena. Monte Carlo simulations and statistical tests of significance indicate the superiority of the dual controller over the cautious and the heuristic certainity equivalence controllers.

Mookerjee, P.↗
NASA NTRS1986

Optimal application of Morrison's iterative noise removal for deconvolution

Morrison's iterative method of noise removal can be applied for both noise removal alone and noise removal prior to deconvolution. This method is applied to noise of various noise levels added to determine the optimum use of the method. The phase shift method of migration and modeling is evaluated and the results are compared to Stolt's approach. A method is introduced by which the optimum iterative number for deconvolution can be found. Statistical computer simulation is used to describe the optimum use of two convergent iterative techniques for seismic data. The Always-Convergent deconvolution technique was applied to data recorded during the quantitative analysis of materials through NonDestructive Evaluation (NDE) in which ultrasonic signals were used to detect flaws in substances such as composites.

Ioup, George E.↗
NASA NTRS1989

On the structure of pressure fluctuations in simulated turbulent channel flow

Pressure fluctuations in a turbulent channel flow are investigated by analyzing a database obtained from a direct numerical simulation. Detailed statistics associated with the pressure fluctuations are presented. Characteristics associated with the rapid (linear) and slow (nonlinear) pressure are discussed. It is found that the slow pressure fluctuations are larger than the rapid pressure fluctuations throughout the channel except very near the wall, where they are about the same magnitude. This is contrary to the common belief that the nonlinear source terms are negligible compared to the linear source terms. Probability density distributions, power spectra, and two-point correlations are examined to reveal the characteristics of the pressure fluctuations. The global dependence of the pressure fluctuations and pressure-strain correlations are also examined by evaluating the integral associated with Green's function representations of them. In the wall region where the pressure-strain terms are large, most contributions to the pressure-strain terms are from the wall region (i.e., local), whereas away from the wall where the pressure-strain terms are small, contributions are global. Structures of instantaneous pressure and pressure gradients at the wall and the corresponding vorticity field are examined.

Kim, John↗