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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

JOINT APPOINTEE: Evolution of ferroelectric properties in SmxBi1-xFeO3 via automated Piezoresponse Force Microscopy across combinatorial spread libraries

Combinatorial spread libraries offer a innovative approach to explore the evolution of material properties over broad concentration, temperature, and growth parameter spaces. However, traditional limitation of this approach is the requirement for the read-out of functional properties across the library. Here we develop automated Piezoresponse Force Microscopy (PFM) for the exploration of combinatorial spread libraries and demonstrate its application in the SmxBi1-xFeO3 system with the ferroelectric-antiferroelectric morphotropic phase boundary. This approach relies on the synergy of the quantitative nature of PFM and the implementation of automated experiments that allow PFM-based sampling over macroscopic samples. The concentration dependence of pertinent ferroelectric parameters has been determined and used to develop the mathematical framework based on Ginzburg-Landau theory describing the evolution of these properties across the concentration space. We pose that a combination of automated scanning probe microscope and combinatorial spread library approach will emerge as an efficient research paradigm to close the characterization gap in the high-throughput materials discovery. We make the data sets open to the community and hope that this will stimulate other efforts to interpret and understand the physics of these systems.

Automated Microscopy, Combinatorial Library, Ferro↗
DOE OSTI2025

Morphophysiological Plant Phenotyping for the Development of Plant Breeding Under Drought and Heat Conditions: A Practical Approach

ABSTRACT Currently, the breeding programs focus their efforts on identifying and developing tolerant genotypes to adverse conditions, such as drought and high temperatures. In this context, the physiological approach, which involves phenotyping several traits, is useful for breeding programs. Leaf photosynthetic traits have become one of the main objectives to be evaluated for breeders due to their relationship with improving grain yield and biomass production. Gas exchange ( Ge ) and chlorophyll “a” fluorescence ( Chf ) are the main tools to characterize the photosynthetic activity in real time at the leaf level. Consequently, several association studies using proximal and nonproximal sensing (e.g., RGB, thermography) have been developed. However, for the correct application of this breeding approach, it is essential to have a basic knowledge of both the physiological principles involved in the readings and the limitations of phenotyping due to the characteristics of the devices available on the market. This revision also covers other traits, such as the morphological and anatomical characteristics of leaves and roots, and the use of isotopes complementing Ge and Chf measurements.

Estrada, Félix [Instituto de Investigaciones Agrop↗
DOE OSTI2026

SALSAA: a statistical approach to line shapes from an average atom

Ion-Stark line broadening is a key density diagnostic for hot dense plasmas relevant to inertial fusion and astrophysics. It is caused by interactions of a radiating ion with nearby perturbing ions, whose electric microfields lead to changes in bound-bound transition energies. Ion-Stark broadening becomes increasingly difficult to compute for complex, many-electron ions with myriad transitions. In this paper, we propose a simplified approach to ion-Stark broadening based on self-consistent ion distributions and electronic structure from an average-atom model. We find that this approach reproduces the line shape predictions of one traditional method for high-n K-shell emission lines in aluminum ions with accuracy sufficient for density diagnostics in thermal plasmas with equal ion and electron temperatures. We expect that this approach can be extended to provide a reasonable picture of ion-Stark broadening in many-electron ions, enabling rapid calculations of line profiles in complex spectra.

average-atom↗
DOE OSTI2022

Accelerated Deterministic Phonon Transport With Consistent Material Temperature and Intensities

Abstract We present a method for deterministically solving the frequency and temperature dependent phonon radiative transport (PRT) equation in the single-mode relaxation time (SMRT) approximation in the self-adjoint angular flux (SAAF) form. To handle the nonlinear coupling between the phonon intensities and the material temperature, we apply a linearization approach that is similar to one in thermal radiative transport. This procedure leads to the PRT equation with pseudo-scattering. The method presented includes acceleration of both the inner pseudo-scattering source iterations and outer temperature iteration with a gray diffusion synthetic acceleration (DSA) and Anderson acceleration, respectively. We use the finite-element method to discretize the PRT equation in space and the method of discrete ordinates (SN) for angular discretization. The proposed method is verified by a gray method of manufactured solutions problem and demonstrated on a problem using temperature and direction dependent multigroup data from lithium aluminate (LiAlO2). The iterative performance of the acceleration method in each test is then compared to the unaccelerated method.

Engineering↗
DOE OSTI2021

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

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

Generation of strong fields with subcritical density plasmas to study the phase transitions of magnetized warm dense matter

Warm dense matter (WDM) is a regime where Fermi degenerate electrons play an important role in the macroscopic properties of a material. Recent experiments have brought us closer to understanding unmagnetized processes in WDM, but magnetized WDM remains unexplored because kilotesla magnetic fields are required. Although there are examples of field compression generating such fields by imploding pre-magnetized targets, these existing methods give no independent control over the parameters of the magnetized plasma and result in limited laser access for sample creation and diagnosis. In this paper, numerical simulations show that kilotesla magnetic fields can be obtained by shining laser beams onto the inner surface of a cylindrical target, rather than on the outer surface. This approach relies on field compression by a low-density, high-temperature plasma, rather than a high-density, low-temperature plasma, used in the more conventional approach. With this novel configuration, the region of peak magnetic field is mostly free of plasma, hence, other beams can reach a sample placed in the region of the peak field to form WDM and diagnose it.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Assessment of Sodium Thermal Stratification Models Utilizing the TSTF Benchmark

As a result of certain transient scenarios, a thermally stratified layer of liquid sodium can develop in the bulk coolant volumes of a sodium-cooled fast reactor (SFR). In addition to the effects a stratification layer has on the temperature of the heat transport system, a stratification layer can also influence the transition to and establishment of natural circulation flow, which plays an important role in passive cooling and the inherent safety of a pool-type SFR. Therefore, the ability to accurately capture thermal stratification phenomena is important when demonstrating the safety basis of a pool-type SFR during transient sequences. The present work assesses various computational models with different fidelities in their ability to predict thermal stratification in the upper plenum of an SFR. Each computational model will be assessed using the data generated at the Thermal Stratification Test Facility (TSTF) located at the University of Wisconsin-Madison. Using measured flow rate and inlet temperature data, the measured temperature distributions of the tests are compared to the predictions of the lumped volume-based models in SAS4A/SASSYS-1, a 1D-based model in SAM, and a 3-D computational fluid dynamics (CFD) model using STAR-CCM+. The relative performance of the various computational methods is assessed with respect to key metrics such as bulk coolant temperature distribution and plenum exit temperature. A total of eight tests are analyzed, covering different combinations of flow rates (3 and 10 GPM) and upper internal structure (UIS) configurations (none, solid, porous, and open) The perfect mixing model of SAS4A/SASSYS-1 provides the highest accuracy when the flow rate is high and there is no UIS in the test vessel, as high flow rate injection promotes thermal mixing of the sodium in the test vessel. For most of the analyzed tests, the stratified volume model of SAS4A/SASSYS-1 is able to predict the delay in the outlet temperature drop and temperature distribution in the test vessel by a small number of layers to represent thermal stratification. However, the stratified volume model can only simulate a maximum of three temperature layers within a volume and when a layer approaches the elevation of the outlet, the predicted outlet temperature can demonstrate rapid, non-physical changes. The 1-D axial mixing model of SAM provides results that agree reasonably well with the measured data in the prediction of the temporal evolution of the outlet temperature with the exception of the case with a high flow rate and no UIS. The SAM 1-D model has a similar level of accuracy to CFD results when it comes to predicting the outlet temperature. CFD shows overall good agreement in predicting the temperature distribution in the test vessel and outlet temperature. As CFD can model the test vessel geometry in detail, it performs well in the cases of complex geometries such as tests that included a UIS and internal flow through the UIS resulting in active mixing of the coolant in the test vessel. Each of the models discussed in the present work has the potential to be useful during the various stages of reactor design, analysis, and licensing. The lumped-volume approach can be applied for fast turnaround safety calculations to obtain overall reactor behavior during transients. The 1-D models provide improved accuracy when stratification is expected for a relatively low increase in the computational cost. The CFD model can be utilized for confirmatory analysis of the 1-D model, when experimental measurements are not available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Development of copper thiolate organometallic compound as thermal sensitive coating for energy storage system safety

Safety and reliability are primary concerns for the deployment of lithium-ion batteries, especially in electric vehicles (EV) and larger-scale energy storage systems (ESS). Current technology in battery management systems (BMS) includes cell voltage monitoring and positioning temperature sensors in selected locations. For a system with hundreds to thousands of individual batteries, single-point temperature monitoring is inadequate to detect hot spots and cell overheating, which could lead to thermal runaway. Here, we have developed a temperature-sensitive copper-thiol compound that can be directly coated onto battery pouch foils to enable early detection of thermal runaway. Upon reaching specific temperatures, this compound releases a sulfur-containing detectable gas, which can be identified using chemically specific gas sensors to trigger an early warning signal. Such a signal propagate through air offers broad signal coverage and enables a more comprehensive approach to large-area temperature monitoring. The Cu-ethanethiol coating is designed to release volatile gases when the substrate surface temperature exceeds 70 °C, with continuous outgassing as the temperature increases. The compound is composed of Cu, S, Cl, hydrocarbons and trace amounts of oxygen. Upon heating, the oxidation state of Cu(I) transitions to Cu (II), accompanied by gas release. Thermogravimetric analysis coupled with mass spectrometry correlated well with the onset of gas release temperature and emission of sulfur-containing volatile gases. Additionally, an acrylic overcoat is applied to enhance the adhesion of the thermally sensitive compound film to the battery pouch foil. This coating is expected to offer an additional safety layer for ESS, alerting possible thermal runaway events before a failure occurs, thereby allowing sufficient time to implement a mitigation plan.

Early warning systems↗
DOE OSTI2025

Topological prethermal strong zero modes on superconducting processors

Abstract Symmetry-protected topological phases 1–4 cannot be described by any local order parameter and are beyond the conventional symmetry-breaking model 5 . They are characterized by topological boundary modes that remain stable under symmetry respecting perturbations 1–4,6–8 . In clean, gapped systems without disorder, the stability of these edge modes is restricted to the zero-temperature manifold; at finite temperatures, interactions with mobile thermal excitations lead to their decay 9–11 . Here we report the observation of a distinct type of topological edge mode 12–14 , which is protected by emergent symmetries and persists across the entire spectrum, in an array of 100 programmable superconducting qubits. Through digital quantum simulation of a one-dimensional disorder-free stabilizer Hamiltonian, we observe robust long-lived topological edge modes over up to 30 cycles for a wide range of initial states. We show that the interaction between these edge modes and bulk excitations can be suppressed by dimerizing the stabilizer strength, leading to an emergent U(1) × U(1) symmetry in the prethermal regime of the system. Furthermore, we exploit these topological edge modes as logical qubits and prepare a logical Bell state, which exhibits persistent coherence, despite the system being disorder-free and at finite temperature. Our results establish a viable digital simulation approach 15–18 to experimentally study topological matter at finite temperature and demonstrate a potential route to construct long-lived, robust boundary qubits in disorder-free systems.

Science & Technology - Other Topics↗
DOE OSTI2024

Paradigm for approaching the forbidden spontaneous phase transition in the one-dimensional Ising model at a fixed finite temperature

The Ising model describes collective behaviors such as phase transitions and critical phenomena in various physical, biological, economical, and social systems. It is well known that spontaneous phase transition at finite temperature does not exist in the Ising model with short-range interactions in one dimension. Yet, little is known about whether this forbidden phase transition can be approached arbitrarily closely—at fixed finite temperature. Here I use symmetry analysis of the transfer matrix to reveal the existence of spontaneous ultranarrow phase crossover (UNPC) at finite temperature in one class of one-dimensional Ising models on decorated two-leg ladders, in which the crossover temperature T 0 is determined solely by on-rung interactions and decorations, while the crossover width 2 δ T is independently, exponentially reduced ( δ T = 0 means a genuine phase transition) by on-leg interactions and decorations. These findings establish a simple ideal paradigm for realizing an infinite number of one-dimensional Ising systems with spontaneous UNPC at desirable T 0 , which would be characterized in routine laboratory measurements as a genuine first-order phase transition with large latent heat thanks to the ultranarrow δ T (say less than one nanokelvin), paving a way to push the limit in our understanding of phase transitions and the dynamical actions of frustration arbitrarily close to the forbidden regime. Published by the American Physical Society 2024

1-dimensional systems↗
DOE OSTI2022

Reduction of Pertechnetate by Chemical and Photochemical Approaches and Incorporation of Tc(IV) into Titanium Dioxide

Technetium-99 is a prevalent fission product from nuclear waste. The long half-life (211,000 yr) and environmental mobility of pertechnetate (TcO 4 - ) render Tc particularly challenging to isolate and stabilize. Here, in this study, we present two approaches for development of potential wasteforms using titanium dioxide, TiO 2 . Approach 1 is a low temperature chemical synthesis of TiO 2 doped with Tc(IV) from TcO 4 - intended to mimic the Tc waste stream from the UREX family of separations and removes 98.5 % of the Tc, mainly present as edge-shared Tc(IV) pairs. Approach 2 utilizes TiO 2 to photocatalytically reduce TcO 4 - to Tc(IV) stabilized on the surface of or within the TiO 2 lattice. The %Tc removed from solution and adsorbed to TiO 2 is pH dependent, with the maximum Tc(IV) adsorbed at pH 3–4 as either TcO 2 or edge-sharing Tc(IV) octahedra. The Tc(IV)-TiO 2 composites materials formed by both approaches are suitable for consolidation into a dense wasteform by Hot Isostatic Pressing (HIPing).

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

Mechanical Property Assessment of Unirradiated Cladding After Exposure to Time at Temperature

Light water reactors in the United States are operated within inherent safety limits designed to account for anticipated operational occurrences (AOOs). Unlike more severe reactor transients, these events permit the potential reuse of reactor cladding, highlighting the nuanced role of thresholds in influencing reactor efficiency compared to design-basis or beyond-design-basis transient conditions. The threshold designated for AOO peak cladding and fuel temperatures are currently grounded around thermal hydraulic limits such as surpassing the critical heat flux (CHF), rather than in fuel-cladding material performance. This CHF criterion therefore represents a conservative approach to AOO transients during the reactor lifetime. Extending this threshold to higher temperatures than CHF can result in additional operation efficiency gains. Here, a material performance-based approach is assessed to better understand the physical material limits of short time scale exposures to elevated temperatures. This approach, termed time at temperature (t@T), references fuel cladding microstructural and mechanical response to rapid temperature transients in absence of radiation damage. The results of this work are expected to help identify margin for the United States reactor fleet, which could be utilized to increase operational efficiencies through decreased reactor outages.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Machine learning-enhanced hybrid modeling approach for better identification of a building thermal network model and improved prediction

The gray-box modeling approach, which uses a semi-physical thermal network model, has been widely used in building prediction applications, such as model predictive control (MPC). However, unmeasured disturbances, such as occupants, lighting, and in/exfiltration loads, make it challenging to apply this approach to practical buildings. In this word, we propose a hybrid modeling approach that integrates the gray-box model with a model for unmeasured disturbance. After reviewing several system identification approaches, we systematically designed the unmeasured disturbance model with a model selection process based on statistical tests to make it robust. We generated data based on the building model calibrated by real operational data and then trained the hybrid model for two different weather conditions. The hybrid model approach demonstrates an RMSE reduction of approximately 0.2–0.9 °C and 0.3–2 °C on 1-day ahead temperature prediction compared to the Conventional approach for mild (Berkeley, CA) and cold (Chicago, IL) climates, respectively. In addition, this approach was applied to experimental data obtained from the laboratory building to be used for the MPC application, showing superior prediction performances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Carbonation reaction of recycled concrete aggregates (RCA): CO 2 mass consumption under various treatment conditions

Concrete is a key building material around the world due to its excellent strength and durability. Recycling demolished concrete for new construction materials may play a significant role in sustainable development. Producing recycled concrete aggregates (RCA) from waste concrete is one approach for such an initiative. However, using RCA may pose challenges, such as reduced density, lower elastic modulus and strength, and increased water absorption. Recently, the carbonation of RCA has emerged as a method to address those concerns. This study explores the carbon sequestration capacity of RCA through carbonation, examining various parametric conditions, including initial CO 2 pressure, relative humidity, temperature, and pre-treatment approach. Both lab-scale and large-scale carbonation tests were conducted. Additionally, a cost analysis and CO 2 footprint assessment were performed. The findings showed that applying higher initial CO 2 pressures (e.g., 40–60 psi) and optimal relative humidity (~55 %) could significantly enhance the carbonation efficiency of RCA. Elevating temperature also led to accelerated CO 2 consumption, being more effective on the lab scale. The economic analysis presented potential cost benefits when substituting natural aggregates with CO 2 -treated RCA. All in all, these results suggest that the carbonation of RCA may provide significant environmental benefits through carbon sequestration, promoting sustainable construction practices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Elevated-Temperature Cyclic Properties of Alloy 316L Manufactured Using Powder Metallurgy Hot Isostatic Pressing

According to developers at the GAIN 2019 microreactors workshop, advanced manufacturing (AM) is needed to fabricate microreactor components. A methodology has not been established to qualify AM for elevated-temperature nuclear construction. A potential approach is to use the wrought design methodology by establishing the AM properties as equivalent to or better than wrought. This investigation aims to understand the relationship between powder metallurgy hot isostatic pressing (PM HIP) and material characteristics for Alloy 316L as they relate to elevated-temperature component design and construction. The elevated-temperature cyclic behavior of Alloy 316L manufactured by PM HIP differs from wrought. Of particular significance is the reduced number of cycles to failure for the PM HIP Alloy 316L compared to wrought. Additional work to identify the microstructural feature that control the elevated-temperature cyclic behavior is needed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Equilibrium solute segregation to matrix- θ' precipitate interfaces in Al-Cu alloys from first principles

Particular combinations of solute atoms segregated to the interface of the Al and θ ' - Al 2 Cu in Al-Cu alloys can help stabilize θ ' precipitates at high temperatures. Stabilization of such precipitates is determined by a combination of thermodynamics (including driving forces for coarsening and transformation and solute segregation tendencies) and kinetic effects (including solute diffusion and interfacial mobility in the presence of interfacial solute segregation). For some alloys such as recent Al-Cu-based alloys, multiple solutes segregate in significant quantities to interfaces, and solute-solute interactions at the interface are important, with multiple types of solutes competing for similar interfacial sites. To treat this situation, we develop and apply a statistical mechanics approach to calculate the temperature-dependent equilibrium solute atoms distribution near the coherent and semicoherent interfaces between the Al matrix and the θ ' - Al 2 Cu precipitates. The developed approach is applied to the investigation of Si, Mn, and Zr segregation at the interface, as particular combinations of these elements affect the thermal stability of the θ ' precipitates. We demonstrate that because Si and Mn atoms segregate on the same semicoherent interface, the presence of Si reduces the concentration of Mn solutes at the interface. Si atoms preferably occupy the first layer of the interface and compete with Mn atoms for one type of particular sites in the layer. Mn atoms preferably occupy the second layer of the semicoherent interface, and the Mn-Mn interaction plays an important role in their distribution. Zr atoms mostly segregate on one of the two nonequivalent sites of the second layer of the coherent interface. Due to symmetry properties of the coherent interface, the calculations show that the segregation Zr of atoms to this interface will likely lead to the formation of L 1 2 ordered Al 3 Zr layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observing low-altitude features in ozone concentrations in a shoreline environment via uncrewed aerial systems

Abstract. Ozone is a pollutant formed in the atmosphere by photochemical processes involving nitrogen oxides (NOx) and volatile organic compounds (VOCs) when exposed to sunlight. Tropospheric boundary layer ozone is regularly measured at ground stations and sampled infrequently through balloon, lidar, and crewed aircraft platforms, which have demonstrated characteristic patterns with altitude. Here, to better resolve vertical profiles of ozone within the atmospheric boundary layer, we developed and evaluated an uncrewed aircraft system (UAS) platform for measuring ozone and meteorological parameters of temperature, pressure, and humidity. To evaluate this approach, a UAS was flown with a portable ozone monitor and a meteorological temperature and humidity sensor to compare to tall tower measurements in northern Wisconsin. In June 2020, as a part of the WiscoDISCO20 campaign, a DJI M600 hexacopter UAS was flown with the same sensors to measure Lake Michigan shoreline ozone concentrations. This latter UAS experiment revealed a low-altitude structure in ozone concentrations in a shoreline environment showing the highest ozone at altitudes from 20–100 m a.g.l. These first such measurements of low-altitude ozone via a UAS in the Great Lakes region revealed a very shallow layer of ozone-rich air lying above the surface.

Meteorology & Atmospheric Sciences↗