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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probabilistic modeling approach for tracking each collision and breakup of computational parcels

A modeling approach for binary collision and particle breakup is presented for a stochastic particle model in which a computational parcel represents a number of similar physical particles. Presented in this report includes sampling from a distribution of discrete data, parcel number reduction, probabilistic calculation of collision rates, and various particle-particle interactions. Modeling of elastic scattering, coalescence and agglomeration, and breakup are discussed for solid-solid, solid-liquid, and liquid-liquid particle collisions. Numerical procedures are also summarized.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗
NASA NTRS1992

Electrical and chemical interactions at Mars Workshop, part 1

The Electrical and Chemical Interactions at Mars Workshop, hosted by NASA Lewis Research Center on November 19 and 20, 1991, was held with the following objectives in mind: (1) to identify issues related to electrical and chemical interactions between systems and their local environments on Mars, and (2) to recommend means of addressing those issues, including the dispatch of robotic spacecraft to Mars to acquire necessary information. The workshop began with presentations about Mars' surface and orbital environments, Space Exploration Initiative (SEI) systems, environmental interactions, modeling and analysis, and plans for exploration. Participants were then divided into two working groups: one to examine the surface of Mars; and the other, the orbit of Mars. The working groups were to identify issues relating to environmental interactions; to state for each issue what is known and what new knowledge is needed; and to recommend ways to fulfill the need. Issues were prioritized within each working group using the relative severity of effects as a criterion. Described here are the two working groups' contributions. A bibliography of materials used during the workshop and suggested reference materials is included.

Source record↗
NASA NTRS1994

IR excitation of contaminant water by oxygen for the space shuttle at low Earth orbit altitude

As the water outgas of a space shuttle passes through the rarefied atmosphere at orbital altitude, collisions occur between the gases with sufficient energy to excite infrared-active water molecules to various vibrational and rotational states. An infrared contaminant model (IR model) has been developed to study the shuttle-induced excitation and emission of water molecules outgassed from the space shuttle. The focus of the first application of the model is translation-to-vibration (T-V) energy transfer since estimates suggest that this process should dominate the production of vibrationally excited H2O under typical low Earth orbit conditions. Using the velocity and position distribution functions of interacting neutral gases obtained from a neutral gases interaction model, the spatial distributions of excitation and IR radiation from contaminant water are computed, and typical results are presented. Infrared spectral data (450 - 2500/cm), measured by the Cryogenic Infrared Radiance Instrumentation for Shuttle (CIRRIS-1A) sensor on STS-39 (April 28 to May 6, 1991) at an altitude near 265 km, are used to test model predictions. The dependence of the radiant emission structure and brightness on outgassing rates and altitudes is discussed. The time history of the contaminant water outgassing rate is inferred for STS-39, and it is compared with the mass-spectrometer-based results for STS-4 (June 26 to July 4, 1982). Also, estimates of H2O column density at mission elapsed time (MET) 50 hours are compared for missions STS-2, STS-3, STS-4, and STS-39.

Zhou, D. K.↗
NASA NTRS1984

Generalized wake geometry for a helicopter in forward flight and effect of wake deformation on airloads

An analytical investigation was conducted to develop a first level generalization of the predicted distorted wake geometry of a helicopter rotor in level steady forward flight and to demonstrate the influence of wake deformation on the prediction of rotor airloads. Distortions of the tip vortex relative to the classical undistorted geometry are generalized in terms of vortex age, blade azimuth, advance ratio, thrust coefficient, and number of blades for a representative rotor. A computer module and charts were developed for approximating wake geometry and identifying wake boundaries and locations of blade-vortex passage. Predicted H-34 airloads for several inflow/wake models are compared with data for selected flight conditions. The occurrence of close blade-vortex passages and the high sensitivity of predicted airloads to small deviations of blade to tip vortex distance demonstrate the requirement for improved blade-vortex interaction models. The airload correlations indicate that refined distorted wake methodology has the potential to provide more accurate airload prediction.

Egolf, T. A.↗
DOE OSTI2024

A reactive molecular dynamics model for uranium/hydrogen containing systems

Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationally expensive nature of quantum-based methods generally required to study such processes. In this regard, we have developed a Chebyshev Interaction Model for Efficient Simulation (ChIMES) that can be employed to compute energies and forces of U and UH3 bulk structures with vacancies and hydrogen interstitials with accuracy similar to that of Density Functional Theory (DFT) while yielding linear scaling and orders of magnitude improvement in computational efficiency. Here, we show that the bulk structural parameters, uranium and hydrogen vacancy formation energies, and diffusion barriers predicted by the ChIMES potential are in strong agreement with the reference DFT data. We then use ChIMES to conduct molecular dynamics simulations of the temperature-dependent diffusion of a hydrogen interstitial and determine the corresponding diffusion activation energy. Our model has particular significance in studies of actinides and other high-Z materials, where there is a strong need for computationally efficient methods to bridge length and time scales between experiments and quantum theory.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Numerical Study of Rarefied Hypersonic Flow Interacting with a Continuum Jet

An uncoupled Computational Fluid Dynamics-Direct Simulation Monte Carlo (CFD-DSMC) technique is developed and applied to provide solutions for continuum jets interacting with rarefied external flows. The technique is based on a correlation of the appropriate Bird breakdown parameter for a transitional-rarefied condition that defines a surface within which the continuum solution is unaffected by the external flow-jet interaction. The method is applied to two problems to assess and demonstrate its validity; one of a jet interaction in the transitional-rarefied flow regime and the other in the moderately rarefied regime. Results show that the appropriate Bird breakdown surface for uncoupling the continuum and non-continuum solutions is a function of a non-dimensional parameter relating the momentum flux and collisionality between the two interacting flows. The correlation is exploited for the simulation of a jet interaction modeled for an experimental condition in the transitional-rarefied flow regime and the validity of the correlation is demonstrated. The uncoupled technique is also applied to an aerobraking flight condition for the Mars Global Surveyor spacecraft with attitude control system jet interaction. Aerodynamic yawing moment coefficients for cases without and with jet interaction at various angles-of-attack were predicted, and results from the present method compare well with values published previously. The flow field and surface properties are analyzed in some detail to describe the mechanism by which the jet interaction affects the aerodynamics.

Glass, Christopher E.↗
NASA NTRS1987

Evolution of the solar wind structure in the outer heliosphere

Shocks and interaction regions play very important roles in the evolution of large-scale solar wind structure in the outer heliosphere. This study is based on (1) plasma and magnetic field data observed from Voyager and Pioneer spacecraft, and (2) a quantitative magnetohydrodynamic simulation model. Interaction regions bounded by a forward and a reverse shock begin to form near 1 AU at the leading edges of a large-scale stream. The total pressure in the region is greater than the ambient pressure by a factor of ten or more. Large jumps in pressure remain as a prominant feature of the interplanetary structure even as the jumps in flow speed become less visible in the outer heliosphere. The propagation of the forward and reverse shocks widens the dimension of an interaction region. As a result, two interaction regions belonging to neighboring streams coalesce to form a merged interaction region (MIR). Collision and merging of shocks take place during the coalescence process. Two MIRs can themselves merge again at greater heliocentric distances. Simulation results agree well with spacecraft observations, and they explain major restructuring of the solar wind in the outer heliosphere.

Whang, Y. C.↗
NASA NTRS1988

Thermodynamics of dense molecular hydrogen-helium mixtures at high pressure

Effective intermolecular pair potentials derived from liquid hydrogen and helium shock wave experiments are presently used in Monte Carlo simulations of mixtures of hydrogen and helium, at densities of up to 1.2 g/cu cm. The model interaction Helmholtz free energy derived accurately reproduces both the Monte Carlo calculation results and the experimental data obtained for densities of up to about 0.6 g/cu cm. An equation of state is derived from the free energy expression that could be useful in interior models of such Jovian planets as Saturn.

Marley, Mark S.↗
DOE OSTI2026

Continuum contribution to charged-current absorption of low-energy $ν_e$ on $^{40}$Ar

Accurate modeling of the absorption of tens-of-MeV $ν_e$ on $^{40}$Ar is needed to enable measurements of astrophysical neutrinos using large liquid argon time projection chamber (LArTPC) detectors, such as those planned for the Deep Underground Neutrino Experiment (DUNE). We revisit the MARLEY neutrino interaction model used in present estimates of DUNE sensitivity to supernova and solar neutrino signals. Multiple theoretical refinements are pursued, especially in the unbound continuum region of nuclear excitation energy. Inclusive charged-current neutrino-argon cross sections are calculated using a hybrid strategy. Nuclear transitions to unbound states are treated using a Hartree-Fock Continuum Random Phase Approximation (HF-CRPA) model, including forbidden contributions. Allowed transitions to low-lying discrete levels are also included using indirect measurements and approximate corrections for the momentum transfer dependence. Exclusive predictions are obtained by coupling these calculations with a statistical nuclear de-excitation model. The impact on observables of interest for DUNE and similar experiments is examined in terms of both total and differential cross sections. Our refined calculations predict a lower allowed portion of the cross section relative to the prior MARLEY model. At neutrino energies appreciably below 100 MeV, the inclusion of forbidden transitions does not fully compensate for the loss of allowed strength. For a representative neutrino burst from a galactic core-collapse supernova, our results suggest that MARLEY 1.2.0 overestimates the event yield in a DUNE-like detector by approximately 20%. However, because this overestimation is more severe at backwards angles, use of the charged-current $ν_e$-$^{40}$Ar reaction for supernova pointing may be more feasible than previously expected.

Gardiner, Steven [Fermilab]↗
DOE OSTI2021

Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

Abstract Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of Mo x Re 1- x S 2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

25 ENERGY STORAGE↗
DOE OSTI2021

Measurement of Piplus - Argon Absorption and Charge Exchange Interactions Using Protodune-sp

ProtoDUNE-SP is a prototype detector for the upcoming Deep Underground Neutrino Experiment (DUNE). It is a Liquid Argon Time Projection Chamber (LArTPC) with a similar configuration to DUNE's detector, and is designed to provide a test-bed for the future experiment. In addition to serving as a prototype, its 0.3 - 7 GeV/ c charged particle beam line provided the ability to perform physics measurements of pions, protons, kaons, muons, and electrons. Importantly, the LArTPC allowed for the measurement of hadronic interactions on argon nuclei.Pions are often present in the final state of neutrino interactions in the energy range of DUNE's neutrino beam. These particles can undergo various types of interactions with argon nuclei in the detector, and this can interfere with the characterization of neutrino interactions in DUNE's far detector. The rate of these so-called secondary interactionswill be accounted for using Monte Carlo simulation of neutrino interactions. Measurements of secondary interaction rates provide necessary data which can be used to estimate and propagate uncertainties or provide tunes of the secondary interaction model used within DUNE's experimental simulation.This analysis provides a simultaneous measurement of the piplus - Ar absorption and charge exchange cross sections using 1 GeV/ c piplus data taken by ProtoDUNE-SP during its initial run period in Fall 2018. This is one of the first hadronic interaction measurements provided by ProtoDUNE-SP. It is also the first piplus - Ar absorption measurement in 20 years and the first ever piplus - Ar charge exchange measurement.Read

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2010

Comparing Global Atmospheric CO2 Flux and Transport Models with Remote Sensing (and Other) Observations

We report recent progress derived from comparison of global CO2 flux and transport models with new remote sensing and other sources of CO2 data including those from satellite. The overall objective of this activity is to improve the process models that represent our understanding of the workings of the atmospheric carbon cycle. Model estimates of CO2 surface flux and atmospheric transport processes are required for initial constraints on inverse analyses, to connect atmospheric observations to the location of surface sources and sinks, to provide the basic framework for carbon data assimilation, and ultimately for future projections of carbon-climate interactions. Models can also be used to test consistency within and between CO2 data sets under varying geophysical states. Here we focus on simulated CO2 fluxes from terrestrial vegetation and atmospheric transport mutually constrained by analyzed meteorological fields from the Goddard Modeling and Assimilation Office for the period 2000 through 2009. Use of assimilated meteorological data enables direct model comparison to observations across a wide range of scales of variability. The biospheric fluxes are produced by the CASA model at 1x1 degrees on a monthly mean basis, modulated hourly with analyzed temperature and sunlight. Both physiological and biomass burning fluxes are derived using satellite observations of vegetation, burned area (as in GFED-3), and analyzed meteorology. For the purposes of comparison to CO2 data, fossil fuel and ocean fluxes are also included in the transport simulations. In this presentation we evaluate the model's ability to simulate CO2 flux and mixing ratio variability in comparison to remote sensing observations from TCCON, GOSAT, and AIRS as well as relevant in situ observations. Examples of the influence of key process representations are shown from both forward and inverse model comparisons. We find that the model can resolve much of the synoptic, seasonal, and interannual variability in the observations, although reasons for persistent discrepancies in northern hemisphere vegetation uptake are examined. At this time, we do not find any serious shortcomings in the model transport representation, but this is still the subject of close scrutiny. In general, the fidelity of these simulations leads us to anticipate incorporation of real-time, highly resolved remote sensing and other observations into quantitative analyses that will reduce uncertainty in CO2 fluxes and revolutionize our understanding of the key processes controlling atmospheric CO2 and its evolution with time.

Kawa, S. R.↗
DOE OSTI2025

Measurement of three-dimensional inclusive muon-neutrino charged-current cross sections on argon with the MicroBooNE detector

We report the measurement of the triple-differential cross section d 3 σ/dE vis d cos(θ μ )dP μ for inclusive muon-neutrino charged-current scattering on argon. This measurement utilizes data from 6.4 x 10 20 protons on target of exposure collected using the MicroBooNE liquid argon time projection chamber located along the Fermilab Booster Neutrino Beam with a mean neutrino energy of approximately 0.8 GeV. The mapping from reconstructed kinematics to truth quantities is validated within uncertainties by comparing the distribution of reconstructed hadronic energy in data to that of the model prediction in different muon scattering angle bins after applying a conditional constraint from the muon momentum distribution in data. The success of this validation provides confidence that the energy transfer in the MicroBooNE detector is well-modeled within simulation uncertainties, enabling a reliable unfolding to a triple-differential cross section defined at the nominal neutrino flux over muon momentum, muon scattering angle, and visible neutrino energy. This validation not only supports accurate cross-section extraction, but also establishes a critical foundation for tuning interaction models used in future neutrino oscillation measurements. The unfolded measurement covers an extensive phase space, providing a wealth of information useful for future liquid argon time projection chamber experiments measuring neutrino oscillations. Comparisons against a number of commonly used model predictions are included and their performance in different parts of the available phase-space is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Probing interspecies metabolic interactions within a synthetic binary microbiome using genome-scale modeling

Metabolic interactions within a microbial community play a key role in determining the structure, function, and composition of the community. However, due to the complexity and intractability of natural microbiomes, limited knowledge is available on interspecies interactions within a community. In this work, using a binary synthetic microbiome, a methanotroph-photoautotroph (M-P) coculture, as the model system, we examined different genome-scale metabolic modeling (GEM) approaches to gain a better understanding of the metabolic interactions within the coculture, how they contribute to the enhanced growth observed in the coculture, and how they evolve over time. Using batch growth data of the model M-P coculture, we compared three GEM approaches for microbial communities. Two of the methods are existing approaches: SteadyCom, a steady state GEM, and dynamic flux balance analysis (DFBA) Lab, a dynamic GEM. We also proposed an improved dynamic GEM approach, DynamiCom, for the M-P coculture. SteadyCom can predict the metabolic interactions within the coculture but not their dynamic evolutions; DFBA Lab can predict the dynamics of the coculture but cannot identify interspecies interactions. DynamiCom was able to identify the cross-fed metabolite within the coculture, as well as predict the evolution of the interspecies interactions over time. A new dynamic GEM approach, DynamiCom, was developed for a model M-P coculture. Constrained by the predictions from a validated kinetic model, DynamiCom consistently predicted the top metabolites being exchanged in the M-P coculture, as well as the establishment of the mutualistic N-exchange between the methanotroph and cyanobacteria. The interspecies interactions and their dynamic evolution predicted by DynamiCom are supported by ample evidence in the literature on methanotroph, cyanobacteria, and other cyanobacteria-heterotroph cocultures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Neutrons in MINERvA and the Antineutrino Multi-Neutron Production Cross Section

Neutrinos are among a handful of particles in the Standard Model of particle physics whose properties have not yet been fully measured. Neutrino oscillations, discovered in the late 1990s, still have yet to be fully characterized. Early evidence suggests that neutrinos and antineutrinos may undergo neutrino oscillations differently. So, multiple collaborations are building and operating kTon-scale particle detectors to try to measure this CP violation in the neutrino sector of the Standard Model. Measuring neutrino and antineutrino energies is essential to characterizing oscillation phenomena. But neutrons interfere with (anti)neutrino energy measurements because they are hard to detect in (anti)neutrino detectors. Furthermore, there are very few measurements of neutrons produced by (anti)neutrinos in the energy range of interest to accelerator-based oscillation experiments. The MINERvA collaboration initially tried to fill this gap by measuring the rate of neutron-induced activity i n plastic. The data deviated significantly from leading model predictions, but it could not be determined which models needed to be tuned. MINERvA’s first neutron counting result also cannot be compared to future models because it was not suitable for unsmearing. This thesis first expands upon MINERvA’s first foray into neutron detection at higher antineutrino energy. Neutron detection efficiency is enhanced by advances in analysis algorithms. Then, an unsmeared cross section for producing two or more neutrons is measured. Existing antineutrino interaction models again over-predict the rate of neutron production by antineutrinos. Preliminary neutron production rate measurements in MINERvA’s iron and lead targets suggest that models are also over-predicting neutron production in heavier nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

3D-Reconstruction of Tau Neutrinos in LArTPC Detectors

The Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment currently under construction. DUNE will consist of two high-resolution neutrino interaction imaging detectors exposed to the world’s most intense neutrino beam, with the Near Detector at Fermilab and the Far Detector 1,300 km away in the Sanford Underground Research Facility in South Dakota, US. The high statistics and excellent resolution capabilities of DUNE's $^{40}$Ar detector will allow us to make precision studies of oscillation parameters capable of searching for CP violation in the lepton sector, testing interaction models, and studying phenomena that have until now, seemed too complex to measure, like $\nu_\tau$ detection and therefore, providing the completion of the 3-flavor neutrino paradigm. Knowledge of the $\nu_\tau$ detection can impact a broad spectrum of open questions. These include searching for non-standard neutrino interactions, constraining the unitarity of the PMNS matrix, searching for sterile neutrinos, and studying neutrino interactions. In the case of LArTPC data, the detector hits can be considered nodes in a graph, and the edges represent the spatial and temporal relationships between them. By using graph neural networks, it is possible to exploit these relationships and improve the accuracy of particle identification and reconstruction. During my presentation and specifically for tau neutrino reconstruction, I will show the effectiveness and reliability of our in-house developed graph neural network (GNN), NuGraph. This GNN classifies detector hits based on the particle type responsible for their production, assuring that the system accurately identifies and categorizes information based on its unique characteristics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurement of Multi-Proton Zero Pion Final States with the NuMI Neutrino Beam at ICARUS

Evidence suggests that charge-parity (CP) symmetry, or the principle that matter and antimatter must obey the same physics, might be violated in neutrino flavor mixing. The next-generation long-baseline experiment DUNE is designed to confirm whether or not neutrinos oscillate differently from antineutrinos. The magnitude of systematic uncertainties contributing to current long-baseline oscillation measurements, if left unimproved, is enough to jeopardize DUNE's ability to measure CP violation. Neutrino cross section measurements on argon targets are an essential input for improving neutrino interaction modelling and reducing the systematic uncertainties before DUNE turns on. The ICARUS experiment at Fermilab is well suited perform such measurements due to the NuMI neutrino beam providing neutrinos at the same energy as DUNE's first oscillation maximum. This work presents a measurement of muon neutrino charged-current interactions with multiple energetic protons and zero final state mesons in ICARUS. Multi-proton topologies are sensitive to contributions from two-particle two hole effects as well as resonant pion production and subsequent absorption via final state interactions (FSI) within the argon nucleus. Single-differential cross sections are measured in lab-frame opening angles and transverse kinematic imbalance variables, characterizing the initial sate momentum sharing between correlated nucleons and strength of FSI in argon.

Smedley, John [Rochester U.] (ORCID:00000002848611↗