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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Grand potential sintering simulations of doped UO 2 accident-tolerant fuel concepts

Chromium-doped UO is a widely-studied near-term deployable accident-tolerant fuel concept because it results in a dense, large-grain structure that increases the fuel resistance to densification, swelling, and fission gas release. A new charged-interstitial mechanism was recently proposed to describe the behavior of dopants like chromium in sintered UO 2 . Based on that mechanism, manganese was suggested as an even stronger dopant than chromium. In the current work we use mesoscale sintering simulations in an effort to validate the new mechanism. We compare the relative behavior of Cr-doped and undoped UO 2 against experimental data in the literature. We also make predictions of the relative behavior of Mn-doped UO 2 . Simulations are done using the phase field-based grand potential sintering model. Dopants have two effects on sintered UO 2 . They marginally increase the densification rate and greatly increase the average grain size. Both of these effects are individually tested in small-scale simulations. Then large 3D sintering simulations are used to test the combined behavior of both effects. The results for the densification rate simulations are consistent with experiments for Cr-doped fuels. However, we note the grain growth rates are lower than what is found in the literature for Cr-doped fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

High-electric-field behavior of the metal-insulator transition in TiS3 nanowire transistors

We investigate the behavior of the metal-insulator transition (MIT) in TiS 3 nanowire field-effect transistors, in the strongly nonequilibrium limit that has, thus far, largely been neglected. Under high electric fields within the TiS 3 channel (≤115 kV/cm), we observe the emergence of a critical fixed point, separating insulating and metallic regions in the transfer curves of the device. The critical gate voltage that defines this fixed point evolves systematically with the drain bias (field), allowing us to map out a phase diagram that identifies the conditions for metallicity or for insulating behavior. Dependent upon the choice of the gate voltage used to tune the carrier concentration in the nanowire, the existence of the field-induced MIT allows the TiS 3 to be either insulating or metallic over an extensive range of temperature. The possible connection of this strongly nonequilibrium state to some form of charge density wave is discussed.

2D materials↗
DOE OSTI2023

Chemical and Structural Evolution of AgCu Catalysts in Electrochemical CO 2 Reduction

Silver–copper (AgCu) bimetallic catalysts hold great potential for electrochemical carbon dioxide reduction reaction (CO 2 RR), which is a promising way to realize the goal of carbon neutrality. Although a wide variety of AgCu catalysts have been developed so far, it is relatively less explored how these AgCu catalysts evolve during CO 2 RR. The absence of insights into their stability makes the dynamic catalytic sites elusive and hampers the design of AgCu catalysts in a rational manner. Here, in this study, we synthesized intermixed and phase-separated AgCu nanoparticles on carbon paper electrodes and investigated their evolution behavior in CO 2 RR. Our time-sequential electron microscopy and elemental mapping studies show that Cu possesses high mobility in AgCu under CO 2 RR conditions, which can leach out from the catalysts by migrating to the bimetallic catalyst surface, detaching from the catalysts, and agglomerating as new particles. Besides, Ag and Cu manifest a trend to phase-separate into Cu-rich and Ag-rich grains, regardless of the starting catalyst structure. The composition of the Cu-rich and Ag-rich grains diverges during the reaction and eventually approaches thermodynamic values, i.e., Ag 0.88 Cu 0.12 and Ag 0.05 Cu 0.95 . The separation between Ag and Cu has been observed in the bulk and on the surface of the catalysts, highlighting the importance of AgCu phase boundaries for CO 2 RR. In addition, an operando high-energy-resolution X-ray absorption spectroscopy study confirms the metallic state of Cu in AgCu as the catalytically active sites during CO 2 RR. Taken together, this work provides a comprehensive understanding of the chemical and structural evolution behavior of AgCu catalysts in CO 2 RR.

Chen, Peng-Cheng↗
DOE OSTI2021

Tunable Nanoscale Evolution and Topological Phase Transitions of a Polar Vortex Supercrystal

Here, understanding the phase transitions and domain evolutions of mesoscale topological structures in ferroic materials is critical to realizing their potential applications in next-generation high-performance storage devices. Here, the behaviors of a mesoscale supercrystal are studied with 3D nanoscale periodicity and rotational topology phases in a PbTiO 3 /SrTiO 3 (PTO/STO) superlattice under thermal and electrical stimuli using a combination of phase-field simulations and X-ray diffraction experiments. A phase diagram of temperature versus polar state is constructed, showing the formation of the supercrystal from a mixed vortex and α-twin state and a temperature-dependent erasing process of a supercrystal returning to a classical α-twin structure. Under an in-plane electric field bias at room temperature, the vortex topology of the supercrystal irreversibly transforms to a new type of stripe-like supercrystal. Under an out-of-plane electric field, the vortices inside the supercrystal undergo a topological phase transition to polar skyrmions. These results demonstrate the potential for the on-demand manipulation of polar topology and transformations in supercrystals using electric fields. The findings provide a theoretical understanding that may be utilized to guide the design and control of mesoscale polar structures and to explore novel polar structures in other systems and their topological nature.

P=phase-field simulations↗
DOE OSTI2022

A Robust Numerical Treatment of Solid-Phase Diffusion in Pseudo Two-Dimensional Lithium-Ion Battery Models

Solid-phase diffusion in active materials of lithium-ion batteries significantly affects charging and safety-related behavior of lithium-ion batteries. Therefore, it is essential to develop an efficient and robust numerical algorithm for solving solid-phase diffusion equations in physics-based battery models. In this work, we discuss the origins of numerical instabilities that can occur when solving the solid-phase diffusion equations using iterative methods. Then, in order to resolve such issues, we propose a simple numerical treatment to the surface flux term of discretized solid-phase diffusion equations. To demonstrate its numerical robustness, the proposed method is implemented into a pseudo two-dimensional (P2D) physics-based battery model and simulations are conducted at wide ranges of operating conditions. Even with extremely poor initial guesses for the Li+ concentrations of the active materials, computations using the proposed method do not diverge and the their computational speeds are comparable to those with conventional initial guesses. Comprehensive tests of the proposed method are also performed with a dynamic current profile based on US06 driving profile and a multi-stage charging profile with very high initial C-rate (12C).

battery modeling↗
NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between liquid and vapor phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures, temperatures, and pressurant requirements agree with experimental data, with pressurant mass predictions within 16\% of observed values. This study highlights the importance of selecting appropriate turbulence models to accurately simulate complex flow and heat transfer phenomena during tank pressurization and expulsion. By enhancing the accuracy and reliability of CFD models for liquid hydrogen under cryogenic conditions, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗
DOE OSTI2022

Magnetic ordering in GdAuAl 4 Ge 2 and TbAuAl 4 Ge 2 : Layered compounds with triangular lanthanide nets

In this work, we report the synthesis and magnetic properties of GdAuAl 4 Ge 2 and TbAuAl 4 Ge 2 , where temperature and magnetic field dependent magnetization, heat capacity, and electrical resistivity measurements reveal that both compounds exhibit several magnetically ordered states at low temperatures, with evidence for magnetic fluctuations extending into the paramagnetic temperature region. For magnetic fields applied in the ab-plane there is particularly rich behavior, with several ordered state regions that are separated by metamagnetic phase transitions. Despite Gd being an isotropic S-state ion and Tb having an anisotropic J-state, there are similarities in the phase diagrams for the two compounds, suggesting that factors such as the symmetry of the crystalline lattice, which features well separated triangular planes of lanthanide ions, or the Ruderman–Kittel–Kasuya– Yosida interaction control the magnetism. We also point out similarities to other centrosymmetric compounds that host skyrmion lattices such as Gd 2 PdSi 3 , and propose that the LnAuAl 4 Ge 2 family of compounds are of interest as reservoirs for complex magnetism and electronic behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural Stabilization of P2-type Sodium Iron Manganese Oxides by Electrochemically Inactive Mg Substitution: Insights of Redox Behavior and Voltage Decay

Layered P2-type Na 0.8 Mn 0.5 Fe 0.5 O 2 cathode material is a promising candidate for next-generation sodium-ion batteries due to the economical and environmentally benign characteristics of Mn and Fe. The poor cycling stability of the material, however, is still a problem that must be solved. To address the problem, here, electrochemically inactive Mg 2+ was introduced into the structure by substituting some of the Fe ions. It was shown that Mg substitution led to a smoother voltage profile with improved cycling performance and rate capability. These observations were attributed to the suppressed structural changes during electrochemical processes. Detailed redox mechanisms, associated local structural changes, and phase transitions were investigated by X-ray absorption spectroscopy and X-ray diffraction. From the detailed analysis of electrochemical behaviors, it was also identified how the redox reactions and structural disordering occurred in the high-and low-voltage regions and how Mg substitution stabilized the structure.

25 ENERGY STORAGE↗
DOE OSTI2020

Nonlinear Spectroscopy of Collective Modes in an Excitonic Insulator

The nonlinear optical response of an excitonic insulator coupled to lattice degrees of freedom is shown to depend in strong and characteristic ways on whether the insulating behavior originates primarily from electron-electron or electron-lattice interactions. Linear response optical signatures of the massive phase mode and the amplitude (Higgs) mode are identified. Upon nonlinear excitation resonant to the phase mode, a new in-gap mode at twice the phase mode frequency is induced, leading to a huge second harmonic response. Excitation of in-gap phonon modes leads to different and much smaller effects. A Landau-Ginzburg theory analysis explains these different behaviors and reveals that a parametric resonance of the strongly excited phase mode is the origin of the photoinduced mode in the electron-dominant case. Here, the difference in the nonlinear optical response serves as a measure of the dominant mechanism of the ordered phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

An integrated approach to system design, reliability, and diagnosis

The requirement for ultradependability of computer systems in future avionics and space applications necessitates a top-down, integrated systems engineering approach for design, implementation, testing, and operation. The functional analyses of hardware and software systems must be combined by models that are flexible enough to represent their interactions and behavior. The information contained in these models must be accessible throughout all phases of the system life cycle in order to maintain consistency and accuracy in design and operational decisions. One approach being taken by researchers at Ames Research Center is the creation of an object-oriented environment that integrates information about system components required in the reliability evaluation with behavioral information useful for diagnostic algorithms. Procedures have been developed at Ames that perform reliability evaluations during design and failure diagnoses during system operation. These procedures utilize information from a central source, structured as object-oriented fault trees. Fault trees were selected because they are a flexible model widely used in aerospace applications and because they give a concise, structured representation of system behavior. The utility of this integrated environment for aerospace applications in light of our experiences during its development and use is described. The techniques for reliability evaluation and failure diagnosis are discussed, and current extensions of the environment and areas requiring further development are summarized.

Patterson-Hine, F. A.↗
NASA NTRS1990

An integrated approach to system design, reliability, and diagnosis

The requirement for ultradependability of computer systems in future avionics and space applications necessitates a top-down, integrated systems ingeneering approach for design, implementation, testing, and operation. The functional analyses of hardware and software systems must be combined by models that are flexible enough to represent their interactions and behavior. The information contained in these models must be accessible throughout all phases of the system life cycle in order to maintain consistency and accuracy in design and operational decisions. One approach being taken by researchers at Ames Research Center is the creation of an object-oriented environment that integrates information about system components required in the reliability evaluation with behavioral information useful for diagnostic algorithms.

Patterson-Hine, F. A.↗
NASA NTRSDate not supplied

Validation of a Two-Phase CFD Model for Autogenous Pressurization and Expulsion

This paper presents a two-phase computational fluid dynamics (CFD) model for simulating autogenous pressurization and expulsion in a cryogenic liquid hydrogen storage tank, utilizing a volume-of-fluid (VOF) approach combined with the kinetics-based Schrage equation to accurately capture the phase boundary and interfacial heat, mass, and momentum transfer between vapor and liquid phases. The model is validated against experimental data from NASA's K-site tank facility, specifically experimental case 225, which involved autogenous pressurization and controlled expulsion of liquid hydrogen. Various turbulence models are evaluated to assess their influence on model accuracy. The CFD simulations successfully replicate key thermodynamic behaviors observed during the experiments, including pressure evolution, temperature profiles, and phase-change dynamics at the vapor-liquid interface. The predicted tank pressures and temperatures agree well with experimental data, whereas the pressurant mass predictions are within 16% of observed values. This study emphasizes the importance of selecting appropriate turbulence models to accurately simulate the complex flow and heat transfer phenomena during tank autogenous pressurization and expulsion. By improving the accuracy and reliability of CFD models for these processes, this research contributes to developing efficient cryogenic propellant management strategies for future space missions.

Computational Fluid Dynamics↗
DOE OSTI2023

Induced phase transformation in ionizable colloidal nanoparticles

Abstract Acid–base equilibria directly influence the functionality and behavior of particles in a system. Due to the ionizing effects of acid–base functional groups, particles will undergo charge exchange. The degree of ionization and their intermolecular and electrostatic interactions are controlled by varying the pH and salt concentration of the solution in a system. Although the pH can be tuned in experiments, it is hard to model this effect using simulations or theoretical approaches. This is due to the difficulty in treating charge regulation and capturing the cooperative effects in a colloidal suspension with Coulombic interaction. In this work, we analyze a suspension of ionizable colloidal particles via molecular dynamics (MD) simulations, along with Monte Carlo simulations for charge regulation (MC-CR) and derive a phase diagram of the system as a function of pH. It is observed that as pH increases, particles functionalized with acid groups change their arrangement from face-centered cubic (FCC) packing to a disordered state. We attribute these transitions to an increase in the degree of charge polydispersity arising from an increase in pH. Our work shows that charge regulation leads to amorphous solids in colloids when the mean nanoparticle charge is sufficiently high. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ruthenium solubility and its impact on the crystallization behavior and electrical conductivity of MoO 3 -containing borosilicate-based model high-level nuclear waste glasses

The present study focuses on investigating the solubility of RuO 2 in a borosilicate-based model high-level waste glass and understanding its impact on the crystallization behavior and electrical conductivity of the resulting vitrified waste forms. The solubility limit of RuO 2 in the investigated glass composition has been determined to be 460 ppm by weight. The higher concentration of RuO 2 results in sub-micron sized Ru-rich inclusions in the glassy matrix, which eventually agglomerate to form needle-like and polyhedral RuO 2 crystals. It is observed that RuO 2 selectively promotes the crystallization of the rare-earth apatite phase over the powellite phase. The as-synthesized RuO 2 -containing glasses exhibit semiconducting behavior with a similar level of electrical conductivity below the glass transition. Here, the percolation of non-uniformly distributed RuO 2 inclusions may result in a formation of short-range low-resistive conduction pathways in the host glass matrix leading to an apparent metallic-like behavior of selected thin samples with the highest ruthenium content.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimentally validated multiphysics modeling of fracture induced by thermal shocks in sintered UO 2 pellets

Uranium Dioxide (UO 2 ) fuel powers almost all commercial Nuclear Power Plants (NPPs) worldwide, generating carbon-free energy and contributing to the fight against climate change. UO 2 fuel incurs damage and fractures due to large thermal gradients that develop across the fuel pellet during normal and transient operating conditions. A comprehensive understanding of the underlying mechanisms by which these processes take place is still lacking. A combined experimental and computational approach is utilized here to quantify the behavior of UO 2 fuel fracture induced by thermal shock. Here, this work introduces both (1) an experimental study to understand the fuel fracturing behavior of sintered UO 2 pellets when exposed to thermal shock, and (2) a Multiphysics phase-field fracture model capable of simulating this process. Parametric studies were conducted to evaluate the effects of uncertainties in fracture properties on the fracture behavior of UO 2 due to thermal shocking. A set of energy release rate (or equivalently fracture toughness) and contract area (the part of the fuel pellet in direct contact with the cold bath) were able to capture the overall fracture trends of the corresponding experimental data. Our combined approach presents a new method for accounting for the effects of microstructure and sample size on the energy release rate/fracture toughness. The experimental data were collected from multiple experiments that exposed UO 2 pellets to high-temperature conditions (589–676 °C) followed by a quench in sub-zero water. This work demonstrates that joint experimental and computational efforts are able to advance the understanding of thermal fracture in the primary fuel source for existing and future NPPs.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Promoted Ignition and Burning Tests of Stainless Steel in Flowing and Nonflowing Oxygen

The Industry-Sponsored Metals Combustion Test Program 96-1 was coordinated through Wendell Hull & Associates, Inc. on behalf of several contributing companies, and all design and testing was performed at the NASA White Sands Test Facility. Phase I of this test program studied the threshold pressure for self-sustained burning of various types and sizes of stain less steel rods in nonflowing oxygen, as observed in Standard Test Method for Determining the Combustion Behavior of Metallic Materials in Oxygen-Enriched Atmospheres (ASTM G 124-95). Phase II studied the ignition and propagation of burning of 316L stainless steel rods and pipe in flowing gaseous oxygen. The test sample configurations were chosen to replicate previous promoted ignition and burning tests as well as to represent geometries and cross-sectional thicknesses common in industrial piping applications. The gas pressw'es and velocities for the test matrix were selected to generally compare with CGA G-4.4 guidelines for the use of stain less steel in oxygen service. This paper summarizes the results from the Phase I nonflowing oxygen tests and presents in detail the results of the Phase II flowing oxygen tests. The maximum sample burn-length is shown as a function of test pressure in Phase 1 and also as a function of gas velocity in Phase IT. These results indicate that flowing oxygen, under the given test conditions, significantly affects maximum sample burn length as compared to nonflowing oxygen. Supplementary flowing oxygen test data on stainless steel rods from a follow-up test program are consistent with these results and are presented herein.

Forsyth, Elliot T.↗
NASA NTRS1994

Skeletal muscle satellite cells

Evidence now suggests that satellite cells constitute a class of myogenic cells that differ distinctly from other embryonic myoblasts. Satellite cells arise from somites and first appear as a distinct myoblast type well before birth. Satellite cells from different muscles cannot be functionally distinguished from one another and are able to provide nuclei to all fibers without regard to phenotype. Thus, it is difficult to ascribe any significant function to establishing or stabilizing fiber type, even during regeneration. Within a muscle, satellite cells exhibit marked heterogeneity with respect to their proliferative behavior. The satellite cell population on a fiber can be partitioned into those that function as stem cells and those which are readily available for fusion. Recent studies have shown that the cells are not simply spindle shaped, but are very diverse in their morphology and have multiple branches emanating from the poles of the cells. This finding is consistent with other studies indicating that the cells have the capacity for extensive migration within, and perhaps between, muscles. Complexity of cell shape usually reflects increased cytoplasmic volume and organelles including a well developed Golgi, and is usually associated with growing postnatal muscle or muscles undergoing some form of induced adaptive change or repair. The appearance of activated satellite cells suggests some function of the cells in the adaptive process through elaboration and secretion of a product. Significant advances have been made in determining the potential secretion products that satellite cells make. The manner in which satellite cell proliferative and fusion behavior is controlled has also been studied. There seems to be little doubt that cellcell coupling is not how satellite cells and myofibers communicate. Rather satellite cell regulation is through a number of potential growth factors that arise from a number of sources. Critical to the understanding of this form of control is to determine which of the many growth factors that can alter satellite cell behavior in vitro are at work in vivo. Little work has been done to determine what controls are at work after a regeneration response has been initiated. It seems likely that, after injury, growth factors are liberated through proteolytic activity and initiate an activation process whereby cells enter into a proliferative phase. After myofibers are formed, it also seems likely that satellite cell behavior is regulated through diffusible factors arising from the fibers rather than continuous control by circulating factors.(ABSTRACT TRUNCATED AT 400 WORDS).

NASA Program Space Biology↗
NASA NTRS1989

Macrosegregation and nucleation in undercooled Pb-Sn alloys

A technique resulting in large undercoolings in bulk samples (23g) of lead-tin alloys was developed. Samples of Pb-12.5 wt percent Sn, Pb-61 wt percent Sn, and Pb-77 wt percent Sn were processed with undercoolings ranging from 4 to 34 K and with cooling rates varying between 0.04 and 4 K/sec. The nucleation behavior of the Pb-Sn system was found to be nonreciprocal. The solid Sn phase effectively nucleated the Pb phase of the eutectic; however, large undercoolings developed in Sn-rich eutectic liquid in the presence of the solid Pb phase. This phenomenon is believed to be mainly the result of differences in interfacial energies between solid Sn-eutectic liquid, and solid Pb-eutectic liquid rather than lattice misfit between Pb and Sn. Large amounts of segregation developed in the highly undercooled eutectic ingots. This macrosegregation was found to increase as undercooling increases. Macrosegregation in these undercooled eutectic alloys was found to be primarily due to a sink/float mechanism and the nucleation behavior of the alloy. Lead-rich dendrites are the primary phase in the undercooled eutectic system. These dendrites grow rapidly into the undercooled bath and soon break apart due to recalescence and Sn enrichment of the liquid. These fragmented Pb dendrites are then free to settle to the bottom portion of the ingot causing the macrosegregation observed in this study. A eutectic Pb-Sn alloy undercooled 20 K and cooled at 4 K/sec had a composition of about Pb-72 wt percent Sn at the top and 55 percent Sn at the bottom.

Degroh, Henry C., III↗