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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Two-Way Coupled CFD/DEM Simulation of Electromagnetic Heating in a Fluidized Bed Reactor

A set of tools has been developed to couple a multiphase reacting computational fluid dynamics solver (MFIX) with two computational electromagnetic solvers (COMSOL and Elmer). In contrast to several recent investigations, which calculate a single static EM field prior to the CFD calculation, in the present work the electromagnetic field is periodically updated during the simulation. This enables the EM field and associated EM heating predictions to reflect the effects of evolving material properties (temperature, composition, size etc.) and the evolving distribution of material in the system. The present work uses effective medium theory (EMT) for the electromagnetic field calculations since the goal is to apply the tool for industrial scale reacting systems. Predictions using MFIX/COMSOL and MFIX/Elmer are compared to in bed thermocouple measurements from a fluidized bed experiment and recent simulation predictions and recent experiments performed at NETL. The NETL experiments also include packed bed operating conditions. Coupled MFIX/COMSOL simulations at these conditions are compared with similar simulations using only COMSOL to measure errors due to the solver coupling approach.

CFD↗
DOE OSTI2026

Two-Way Coupled CFD/DEM Simulation of Electromagnetic Heating in a Fluidized Bed Reactor - Extended Abstract

A set of tools has been developed to couple a multiphase reacting computational fluid dynamics solver (MFIX) with two computational electromagnetic solvers (COMSOL and Elmer). In contrast to several recent investigations, which calculate a single static EM field prior to the CFD calculation, in the present work the electromagnetic field is periodically updated during the simulation. This enables the EM field and associated EM heating predictions to reflect the effects of evolving material properties (temperature, composition, size etc.) and the evolving distribution of material in the system. The present work uses effective medium theory (EMT) for the electromagnetic field calculations since the goal is to apply the tool for industrial scale reacting systems. Predictions using MFIX/COMSOL and MFIX/Elmer are compared to in bed thermocouple measurements from a fluidized bed experiment and recent simulation predictions and recent experiments performed at NETL. The NETL experiments also include packed bed operating conditions. Coupled MFIX/COMSOL simulations at these conditions are compared with similar simulations using only COMSOL to measure errors due to the solver coupling approach.

CFD↗
DOE OSTI2016

SU-G-IeP4-04: DD-Neutron Source Collimation for Neutron Stimulated Emission Computed Tomography: A Monte Carlo Simulation Study

Purpose: To optimize collimation and shielding for a deuterium-deuterium (DD) neutron generator for an inexpensive and compact clinical neutron imaging system. The envisioned application is cancer diagnosis through Neutron Stimulated Emission Computed Tomography (NSECT). Methods: Collimator designs were tested with an isotropic 2.5 MeV neutron source through GEANT4 simulations. The collimator is a 52×52×52 cm{sup 3} polyethylene block coupled with a 1 cm lead sheet in sequence. Composite opening was modeled into the collimator to permit passage of neutrons. The opening varied in shape (cylindrical vs. tapered), size (1–5 cm source-side and target-side openings) and aperture placements (13–39 cm from source-side). Spatial and energy distribution of neutrons and gammas were tracked from each collimator design. Parameters analyzed were primary beam width (FWHM), divergence, and efficiency (percent transmission) for different configurations of the collimator. Select resultant outputs were then used for simulated NSECT imaging of a virtual breast phantom containing a 2.5 cm diameter tumor to assess the effect of the collimator on spatial resolution, noise, and scan time. Finally, composite shielding enclosure made of polyethylene and lead was designed and evaluated to block 99.99% of neutron and gamma radiation generated in the system. Results: Analysis of primary beam indicated the beam-width is linear to the aperture size. Increasing source-side opening allowed at least 20% more neutron throughput for all designs relative to the cylindrical openings. Maximum throughput for all designs was 364% relative to cylindrical openings. Conclusion: The work indicates potential for collimating and shielding a DD neutron generator for use in a clinical NSECT system. The proposed collimator designs produced a well-defined collimated neutron beam that can be used to image samples of interest with millimeter resolution. Balance in output efficiency, noise reduction, and scan time should be considered to determine the optimal design for specific NSECT applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Strain-driven oxygen vacancy ordering in LaNiO 3 thin films revealed by integrated differential phase contrast imaging in scanning transmission electron microscopy

Rare-earth nickelates, such as LaNiO 3 (LNO), exhibit complex electronic properties, with ordered oxygen vacancies (OOV) influencing conductivity and magnetic behavior. We investigate the structural stability of strain-induced OOV phases in LNO thin films grown on SrTiO 3 substrates and the impact of Ruddlesden–Popper (RP) faults. Using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and integrated differential phase contrast (iDPC) STEM imaging, we conducted atomic-scale structural and compositional analyses of OOV. Geometric phase analysis (GPA) was employed to measure the strain in fault-free and RP fault regions, while density functional theory (DFT) calculations explored different OOV arrangements in the LNO phase. Simulated iDPC-STEM imaging of energy-stabilized structures was performed to correlate with experimental results. Here, our findings reveal superstructure modulation in the chemical composition and atomic-scale lattice structure in LNO, primarily due to the formation of the OOV in Ni–O layers of the LaNiO 2.5 phase. The out-of-plane compressive strain of about 2% stabilizes this phase, reducing the strain, diminishing OOV, and transforming them into LNO.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Corrosion Resistance of 309L Stainless Steel Claddings on Carbon Steel Produced with Wire-Fed Directed Energy Deposition

Additive manufacturing (AM) tools are capable of applying overlay austenitic stainless steel (SS) claddings to carbon steel components. The benefits of this approach over arc welding include a smaller heat-affected zone, residual stress reduction, and material savings. In particular, wire-directed energy deposition is a suitable technique because of its low material cost and high rate of production compared to other AM methods. However, metallurgical variations in composition, phase fraction, and microsegregation can potentially influence the corrosion behavior of such claddings. In this work, 309L SS is clad on carbon steel substrates and electrochemical methods are used to measure their general and pitting corrosion resistance in simulated marine environments (3.5 wt% NaCl solutions). Two-layer claddings are fabricated with four laser powers to understand the effects of bulk chemical composition, austenite/δ-ferrite phase fractions, and individual phase compositions on corrosion behavior. The two-layer claddings are compared to a single-layer cladding, wrought 304 SS, and the carbon steel substrate for a comprehensive assessment of corrosion performance. The two-layer claddings are remarkably resistant to general corrosion in the 3.5 wt% NaCl environment because of their high Cr content (21.6 wt% to 23.3 wt% Cr). The single-layer cladding exhibits localized corrosion at unmixed Fe-rich peninsulas that originate at the dissimilar metal boundary and protrude into the first cladding layer. All two-layer claddings possess higher pitting corrosion resistance than wrought 304 SS, demonstrating their effectiveness as a corrosion-resistant barrier. Here, the pitting corrosion resistance is superior for claddings made with lower laser powers, due to low dilution and greater δ-ferrite contents.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimation of secondary organic aerosol viscosity from explicit modeling of gas-phase oxidation of isoprene and α -pinene

Abstract. Secondary organic aerosols (SOA) are major components of atmospheric fine particulate matter, affecting climate and air quality. Mounting evidence exists that SOA can adopt glassy and viscous semisolid states, impacting formation and partitioning of SOA. In this study, we apply the GECKO-A (Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere) model to conduct explicit chemical modeling of isoprene photooxidation and α-pinene ozonolysis and their subsequent SOA formation. The detailed gas-phase chemical schemes from GECKO-A are implemented into a box model and coupled to our recently developed glass transition temperature parameterizations, allowing us to predict SOA viscosity. The effects of chemical composition, relative humidity, mass loadings and mass accommodation on particle viscosity are investigated in comparison with measurements of SOA viscosity. The simulated viscosity of isoprene SOA agrees well with viscosity measurements as a function of relative humidity, while the model underestimates viscosity of α-pinene SOA by a few orders of magnitude. This difference may be due to missing processes in the model, including autoxidation and particle-phase reactions, leading to the formation of high-molar-mass compounds that would increase particle viscosity. Additional simulations imply that kinetic limitations of bulk diffusion and reduction in mass accommodation coefficient may play a role in enhancing particle viscosity by suppressing condensation of semi-volatile compounds. The developed model is a useful tool for analysis and investigation of the interplay among gas-phase reactions, particle chemical composition and SOA phase state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Shrub Expansion Simulations at Trail Valley Creek Tundra site using E3SM Land Model (ELM) Arctic-focused Version

The warming of the Arctic is causing substantial compositional, structural, and functional changes in tundra vegetation including shrub and densification in parts of the Arctic. Assessing the impact of these changes in vegetation composition on the Arctic’s carbon and energy budgets is important to constrain projected local and global surface-atmosphere exchanges. We conduct a sensitivity analysis of the projected surface energy fluxes, soil carbon pools, and carbon dioxide fluxes (net ecosystem exchange, gross primary production, and ecosystem respiration) between present day and 2100 to different shrub expansion rates and air temperature increases under future emission scenarios (intermediate – RCP4.5, and high – RCP8.5) using the Arctic-focused version of the Energy Exascale Earth System Model (E3SM) Land Model (ELM). We focus on Trail Valley Creek (TVC), a mineral upland tundra site located in the western Canadian Arctic, which is experiencing tall shrub densification and expansion. In this study, we run TVC under two different warming scenarios RCP4.5 and RCP 8.5 and simulate different shrubification rates projected until year 2100. In this repository, we include all the forcing, input, parameters, and output data corresponding to all the simulations performed. flmd.csv includes a detailed description of the datasets files.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Nanoscale calcium aluminate coated graphite for improved performance of alumina based monolithic refractory composite

Graphical abstract: - Highlights: • Sol–gel Ca-doped γ-Al{sub 2}O{sub 3} accomplished graphite retention. • Nanocoating considerably improved matrix-aggregate bonding. • Less porous simulated matrix upgraded slag resistance. - Abstract: The synthesis and properties of high alumina castable containing nanostructured calcium aluminate coated graphite were studied in terms of slag resistance and overall physical characteristics. Raman spectroscopy, BET surface area and field emission scanning electron microscopy (FESEM) were performed to exclusively understand the coating characteristics and its compatibility in refractory composite. The coating not only secured graphite in castable for prolonged period but also noticeably improved matrix to aggregate contact. The microstructural aspects of castables were investigated, with special emphasis on a representative matrix prepared and infiltrated with slag at elevated temperature. Scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) of fired composite containing surface-treated graphite was quite prospective. It circumvented the problems of incorporating as-received graphite in castables and should be in the attention of refractory researchers and producers.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Detector Backgrounds at the Higgs Factory Muon Collider: MARS $vs$ FLUKA

Simulations for the 125-GeV Higgs Factory (HF) Muon Collider (MC) have shown large background particle loads on the collider detector. To verify level, source and composition of background calculations were performed using FLUKA and MARS codes for two shielding configurations. After comprehensive tuning of muon beam parameters, geometry setups and scoring procedures, background particle distributions at the detector entrance were simulated and compared. The spatial distributions and energy spectra of background particles obtained by two codes are rather similar. Average numbers of background particles simulated using MARS and FLUKA agree within a factor of two.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Quantitative interpretation of time-lapse seismic data at Farnsworth field unit: Rock physics modeling, and calibration of simulated time-lapse velocity responses

Here, this study investigates the contribution of fluid saturation variation to the time-lapse velocity response by performing fluid substitution modeling. The methodology is exemplified by the time-lapse seismic monitoring of carbon dioxide at Farnsworth field unit (FWU). In order to evaluate the fluid distribution in a matured oil reservoir, the Southwest Regional Partnership (SWP) acquired multiple vertical seismic profile (VSP) surveys at different times during the CO 2 –water alternatinggas (WAG) injection period. In this work, we present a thorough methodology for computing the elastic response of the saturated rock for different fluid saturations using a site-specific petro-elastic model (PEM). The output from the PEM was combined with results from a fluid compositional model to compute the seismic velocities at times corresponding to each VSP survey. To produce a calibrated simulated response, the measured time-lapse seismic velocities were integrated into the numerical simulation model. The mismatches between the predicted and measured time-lapse velocities were minimized through an iterative calibration process using a trained artificial neural network proxy (ANN) coupled with a particle swarm optimizer (PSO). Our study indicates that the hybrid optimization workflow can effectively perform the history matching. With an accurate prediction of the hydrodynamic properties, the migration of CO 2 within the subsurface was modeled by predicting the spatial velocity distribution for a radius of 305 m around the injection well. The technology demonstrated and the expertise gained from this study can guide similar CO 2 -WAG projects.

58 GEOSCIENCES↗
DOE OSTI2016

Structural and thermodynamic properties of the Cm III ion solvated by water and methanol

The geometric and electronic structures of the 9-coordinate Cm 3+ ion solvated with both water and methanol are systematically investigated in the gas phase at each possible solvent-shell composition and configuration using density functional theory and second-order Møller–Plesset perturbation theory. Ab initio molecular dynamics simulations are employed to assess the effects of second and third solvent shells on the gas-phase structure. The ion–solvent dissociation energy for methanol is greater than that of water, potentially because of increased charge donation to the ion made possible by the electron-rich methyl group. Further, the ion–solvent dissociation energy and the ion–solvent distance are shown to be dependent on the solvent-shell composition. Furthermore, this has implications for solvent exchange, which is generally the rate-limiting step in complexation reactions utilized in the separation of curium from complex metal mixtures that derive from the advanced nuclear fuel cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

On the feasibility of monitoring carbon monoxide in the lower troposphere from a constellation of northern hemisphere geostationary satellites: Global scale assimilation experiments (Part II)

In this paper, we describe the second phase of an Observing System Simulation Experiment (OSSE) that utilizes the synthetic measurements from a constellation of satellites measuring atmospheric composition from geostationary (GEO) Earth orbit presented in part I of the study. Our OSSE is focused on carbon monoxide observations over North America, East Asia and Europe where most of the anthropogenic sources are located. Here we assess the impact of a potential GEO constellation on constraining northern hemisphere (NH) carbon monoxide (CO) using data assimilation. We show how cloud cover affects the GEO constellation data density with the largest cloud cover (i.e., lowest data density) occurring during Asian summer. We compare the modeled state of the atmosphere (Control Run), before CO data assimilation, with the known “true” state of the atmosphere (Nature Run) and show that our setup provides realistic atmospheric CO fields and emission budgets. Overall, the Control Run underestimates CO concentrations in the northern hemisphere, especially in areas close to CO sources. Assimilation experiments show that constraining CO close to the main anthropogenic sources significantly reduces errors in NH CO compared to the Control Run. We assess the changes in error reduction when only single satellite instruments are available as compared to the full constellation. We find large differences in how measurements for each continental scale observation system affect the hemispherical improvement in long-range transport patterns, especially due to seasonal cloud cover. Finally, a GEO constellation will provide the most efficient constraint on NH CO during winter when CO lifetime is longer and increments from data assimilation associated with source regions are advected further around the globe.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

CsI(Tl) pulse shape discrimination with the Belle II electromagnetic calorimeter as a novel method to improve particle identification at electron–positron colliders

Here we describe the implementation and performance of CsI(Tl) pulse shape discrimination for the Belle II electromagnetic calorimeter, representing the first application of CsI(Tl) pulse shape discrimination for particle identification at an electron–positron collider. The pulse shape characterization algorithms applied by the Belle II calorimeter are described. Control samples of $γ, μ^+, π^±, K^±$ and $ρ/ \bar{ρ}$ are used to demonstrate the significant insight into the secondary particle composition of calorimeter clusters that is provided by CsI(Tl) pulse shape discrimination. Comparisons with simulation are presented and provide further validation for newly developed CsI(Tl) scintillation response simulation techniques, which when incorporated with GEANT4 simulations allow the particle dependent scintillation response of CsI(Tl) to be modelled. Comparisons between data and simulation also demonstrate that pulse shape discrimination can be a new tool to identify sources of improvement in the simulation of hadronic interactions in materials. The $K^0_L$ efficiency and photon-as-hadron fake-rate of a multivariate classifier that is trained to use pulse shape discrimination is presented and comparisons are made to a shower-shape based approach. CsI(Tl) pulse shape discrimination is shown to reduce the photon-as-hadron fake-rate by over a factor of 3 at photon energies of 0.2 GeV and over a factor 10 at photon energies of 1 GeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Age hardening response of Cu-30Ni alloys: The role of Si microalloying additions

Cu-30Ni alloys offer high strength and excellent corrosion resistance for maritime applications. While primarily a solid solution system, industrial alloys typically include microalloying additions of Fe, Mn, Nb and/or Si to enable age hardening. However, an understanding of the microstructural evolution during age hardening remains incomplete. Here, we conduct systematic ageing treatments and report the resulting hardness and microstructures. The Cu-30Ni alloy with Si aged at 650 °C for 6 h demonstrates significantly enhanced Vickers hardness, reaching ∼201 HV 1 compared to 103 HV 1 for the as-homogenised sample. Si-rich clusters and γ′ precipitates are identified, with their composition, size, and volume fraction quantified to determine their strengthening contributions. First-principles atomistic simulations elucidate the underlying formation mechanisms of these clusters and precipitates, highlighting the critical role of Si in driving their nucleation and growth. This study advances the design of high-strength, Cu alloys with the potential for corrosion resistance in demanding maritime environments.

Age hardening↗
DOE OSTI2021

Multicomponent Phase Separation in Ternary Mixture Ionic Liquid Electrolytes

We investigate the phase behavior of ternary mixtures of ionic liquid, organic solvent, and lithium salt by molecular dynamics simulations. We find that at room temperature, the electrolyte separates into distinct phases with specific compositions; an ion-rich domain that contains a fraction of solvent molecules and a second domain of pure solvent. Here, the phase separation is shown to be entropy-driven and is independent of lithium salt concentration. Phase separation is only observed at microsecond time scales and greatly affects the transport properties of the electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dissolved CO 2 Modulates the Electrochemical Capacitance on Gold Electrodes

The presence of CO 2 at an electrified interface between an aqueous electrolyte and a metal electrode is the prerequisite for many electrochemical CO 2 capture technologies. To understand the behavior of dissolved CO 2 at an aqueous electrified interface, we characterized the electrochemical interface of planar gold electrodes with cyclic voltammetry, electrochemical impedance spectroscopy (EIS), electrochemical surface plasmon resonance (EC–SPR), and attenuated total reflectance surface-enhanced infrared spectroscopy (ATR–SEIRAS). Under all investigated conditions, we observed a decrease in the electrochemical capacitance upon saturation of the electrolyte with CO 2 , as compared to an electrolyte saturated with Ar. EIS and EC–SPR showed that this capacitance reduction was also potential dependent: it reached a minimum near the point of zero charge and became more significant as the applied potential moved further away from the point of zero charge. Hybrid quantum–classical simulations of the gold/aqueous electrolyte interface indicate that bicarbonate decreases the capacitance and modifies the composition of the electric double layer. In addition to the binding of bicarbonate under positive bias, we propose that molecular CO 2 can be induced by applied potential to concentrate in the diffuse layer of the electric double layer, leading to a reduction in the electrochemical capacitance under both negative and positive bias. Furthermore, this work advances the understanding of non-Faradaic effects of dissolved CO 2 at aqueous electrified interfaces of relevance for electrochemical CO 2 capture.

25 ENERGY STORAGE↗