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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

On Thermodynamic and Kinetic Mechanisms for Stabilizing Surface Solid Solutions

Many processes for energy storage rely on transformations between phases with strong separation tendencies. In these systems, performance limitations can arise from undesirable chemical and mechanical factors associated with the phase separation behavior. Solid solutions represent a desirable alternative, provided the conditions for their formation are known. In the present work, we invoke linear stability theory and diffuse-interface mesoscopic simulations to demonstrate that solid solutions can be stabilized near surface layers of phase-separating systems. Two factors are found to drive surface solid-solution formation: surface relaxation of solution self-strain energy and anisotropy of diffusion mobility. Using a strongly phase-separating LiXFePO4 particle as a model system, we show that the relaxation of the solution self-strain energy competes against the relaxation of the coherency strain energy to stabilize surface solid solutions. Our theoretical understanding also suggests that highly anisotropic diffusion mobility can provide an alternative kinetic route to achieve the same aim, with stabilizing behavior strongly dependent on the specific alignment of the surface orientation. Our findings provide fundamental guidance for manipulating solid-solution behavior in nanoscale structures, in which surface effects become especially significant. Beyond energy storage materials, our findings have important implications for understanding solid-solution formation in other phase-separating systems from metal alloys to ceramics.

25 ENERGY STORAGE↗
NASA NTRS2010

Materials Lifecycle and Environmental Consideration at NASA

The aerospace community faces tremendous challenges with continued availability of existing material supply chains during the lifecycle of a program. Many obsolescence drivers affect the availability of materials: environmental safety ahd health regulations, vendor and supply economics, market sector demands,and natural disasters. Materials selection has become increasingly more critical when designing aerospace hardware. NASA and DoD conducted a workshop with subject matter experts to discuss issues and define solutions for materials selections during the lifecycle phases of a product/system/component. The three primary lifecycle phases were: Conceptualization/Design, Production & Sustainment, and End of life / Reclamation. Materials obsolescence and pollution prevention considerations were explored for the aforementioned lifecycle phases. The recommended solutions from the workshop are being presented.

Clark-Ingram, Marceia↗
DOE OSTI2026

Stabilization of Miscible Aqueous Phases via Diffusion‐Controlled Multifunctional Nanoparticle‐Ligand Complexation

Liquid‐in‐liquid structuring by harnessing miscible aqueous domains can be achieved by inducing thermodynamically defined phase separation using aqueous solutions of incompatible solutes, where immiscibility is dictated by the concentrations of the solutes. For instance, in aqueous two‐phase systems (ATPSs), the interfacial tension between the two different aqueous solutions is so small that it stabilizes the phase‐separated domains, but not their shape, thus falling short of designing tunable, robust structures. Here, we introduce a diffusion‐controlled strategy that enables liquid‐in‐liquid compartmentalization absent a thermodynamically defined interface or bulk liquid‐liquid phase separation using a barrier formed in situ at the initial contact boundary of an aqueous dispersion of multifunctional nanoparticles and a solution of multifunctional ligands in pure water or a water/alcohol mixture. The nanoparticles and ligands are entropically driven to disperse uniformly but interact at the initial contact boundary more rapidly than bulk mixing, forming a layer that establishes a barrier akin to a semi‐permeable membrane and allows the formation of tubular compartments. A wealth of opportunities is enabled by the proposed technique, where examples in separations, soft electronic devices, and ultralight porous electromagnetic shielding materials are shown.

cryogels↗
NASA NTRS2000

The Effects of Thermal History on Nucleation of Tetragonal Lysozyme Crystals, or Hot Protein and Cold Nucleation

Chicken egg white lysozyme has a well characterized thermally driven phase transition. Between pH 4.2 and 5.2, the transition temperature, as defined by the point where the tetragonal and orthorhombic solubilities are equal, is a function of the pH, salt (precipitant) type and concentration, and most likely of the buffer concentration as well. This phase transition can be carried out with protein solution alone, prior to addition of precipitant solution. Warming a lysozyme solution above the phase transition point, then cooling it back below this point, has been shown to affect the subsequent nucleation rate, as determined by the numbers and size of crystals formed, but not the growth rate for the tetragonal crystal form . We have now measured the kinetics of this process and investigated its reversibility. The transition effects are progressive with temperature, having a half time of about 1 hour at 37C at pH 4.8. After holding a lysozyme solution at 37C (prior to addition of precipitant) for 16 hours, then cooling it back to 4C no return to the pre-warmed nucleation kinetics are observed after at least 4 weeks. Orthorhombic lysozyme crystals apparently do not undergo the flow-induced growth cessation of tetragonal lysozyme crystals. Putting the protein in the orthorhombic form does not affect the averaged face growth kinetics, only nucleation, for tetragonal crystals. This differential behaviour may be exploited to elucidate how and where flow affects the lysozyme crystal growth process. The presentation will focus on the results of these and ongoing studies in this area.

Burke, Michael↗
DOE OSTI2019

Magnetic Properties of MFeCrO{sub 4} (M = Co/Ni) Prepared by Solution Combustion Method

Single phase MFeCrO{sub 4} (M = Co/Ni) nanosized samples are prepared by solution combustion method using glycine as fuel. Lattice parameter obtained after Rietveld refinement of the powder x-ray diffraction pattern of CoCrFeO{sub 4} and NiCrFeO{sub 4} samples are 8.374 and 8.325 Å and corresponding crystallite sizes are 40 and 27 nm, respectively. FTIR spectra of both samples show tetrahedral and octahedral metal oxygen bond stretching peaks at 596 and 488 cm{sup −1}, indicating spinel phase formation. DC magnetisation study indicates that both samples are ferrimagnetic at room temperature, with CoCrFeO{sub 4} having a higher value of saturation magnetisation. Mössbauer spectra indicate the presence of magnetic relaxation in the samples. Also, the strength of interaction with nearest neighbour Fe{sup 3+} cations is higher in NiCrFeO{sub 4}.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Development of a mechanistic thermal aging model for Grade 91

This report provides a summary on understanding and predicting the effects of long-term thermal aging on microstructure and tensile properties of G91 to corroborate the ASME Code rules in strength reduction due to elevated temperature service. The research is to support the design and long-term operation of G91 structural components in sodium-cooled fast reactors (SFRs). The report is a Level 2 deliverable in FY18 (M2NT-18AN050502061), under the Work Package NT-18AN05050206, “G91 Code Extension Testing” performed by the Argonne National Laboratory (ANL), as part of the Advanced Materials Development Program for Fast Reactors. The thermal aging study of G91 involves three types of thermally-aged specimens: (1) specimens machined from two heats of G91, G91-H1 and H30176 that have been tested for the Advanced Materials Development Programs in the past years. These specimens were aged at 550, 600, and 650°C for times up to ~64,000 h; (2) specimens fabricated from the heads of the archived crept specimens (13 in total) of six heats of G91, H5349, H30394, H30383, H10148, H30176. These specimens were aged at 427 - 538°C and for times up to 132,647 h; (3) specimens made from a tube removed from the Kingston coal-fired power plant after exposure for 155,000 h at 550°C. These three sets of specimens provide a comprehensive data set for understanding and predicting the effect of long-term thermal aging on microstructure and tensile properties of G91. Microstructural analysis of the thermally-aged G91 revealed that thermal aging causes significant microstructural changes: (1) the tempered martensite formed during tempering is unstable, and suffers significant recovery during aging, manifested by an increase in subgrain width, a decrease in subgrain length, and a decrease in subgrain aspect ratio (i.e. subgrains become more equiaxed) as the aging temperature and time increase. The subgrain recovery is facilitated by the reduction of dislocation density within subgrains; (2) M23C6 carbides in the as-received G91 are distributed along grain and subgrain boundaries and play an important role as pinning obstacles against subgrain coarsening. M23C6 carbides coarsen during aging, and the coarsening of M23C6 carbides reduces the pinning force on the boundaries; (3) MX carbonitrides in the as-received G91 are distributed uniformly within subgrains, providing the precipitation hardening effect. They coarsen with increasing aging temperature and time, but the coarsening rate is low; (3) a new phase, the Laves phase intermetallic forms during aging. The formation of the Laves phase removes the Mo solutes from the matrix, reducing the solid solution strengthening effect. The Laves phase particles grow rapidly once they are nucleated, and they precipitate primarily along boundaries. They may have a pinning effect on boundaries, but should provide little to the alloy strength. The evolution of each microstructural constituent during thermal aging can be well described by individual microstructural models. The estimated activation energy for MX coarsening was 175 kJ/mol, equivalent to the activation energy for boundary and core diffusion in a-Fe, while the estimated activation energy for subgrain coarsening was significantly lower, ~96 kJ/mol. Thermal aging of G91 results in the reduction in the yield stress and the ultimate tensile strength but has an insignificant effect on the uniform and total elongations. The reduction in tensile strength is more pronounced as the aging temperature and time increases. The in situ tensile tests with high-energy X-rays revealed that sub-boundary strengthening plays a dominant role, and the strengthening role of M23C6 particles may be accounted for by subgrian boundary hardening, and three strengthening mechanisms can be superimposed to describe the tensile strength of G91: subgrain boundary hardening, MX precipitation hardening, and Mo solid solution strengthening. A microstructure – strength model was establ

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1992

Multi-dimensional analysis of combustion instabilities in liquid rocket motors

A three-dimensional analysis of combustion instabilities in liquid rocket engines is presented based on a mixed finite difference/spectral solution methodology for the gas phase and a discrete droplet tracking formulation for the liquid phase. Vaporization is treated by a simplified model based on an infinite thermal conductivitiy assumption for spherical liquid droplets of fuel in a convective environment undergoing transient heating. A simple two parameter phenomenological combustion response model is employed for validation of the results in the small amplitude regime. The computational procedure is demonstrated to capture the phenomena of wave propagation within the combustion chamber accurately. Results demonstrate excellent amplitude and phase agreement with analytical solutions for properly selected grid resolutions under both stable and unstable operating conditions. Computations utilizing the simplified droplet model demonstrate stable response to arbitrary pulsing. This is possibly due to the assumption of uniform droplet temperature which removes the thermal inertia time-lag response of the vaporization process. The mixed-character scheme is sufficiently efficient to allow solutions on workstations at a modest increase in computational time over that required for two-dimensional solutions.

Grenda, Jeffrey M.↗
DOE OSTI2020

Temperature-independent giant dielectric response in transitional BaTiO 3 thin films

Ferroelectric materials exhibit the largest dielectric permittivities and piezoelectric responses in nature, making them invaluable in applications from supercapacitors or sensors to actuators or electromechanical transducers. The origin of this behavior is their proximity to phase transitions. However, the largest possible responses are most often not utilized due to the impracticality of using temperature as a control parameter and to operate at phase transitions. This has motivated the design of solid solutions with morphotropic phase boundaries between different polar phases that are tuned by composition and that are weakly dependent on temperature. Thus far, the best piezoelectrics have been achieved in materials with intermediate (bridging or adaptive) phases. But so far, complex chemistry or an intricate microstructure has been required to achieve temperature-independent phase-transition boundaries. Here, we report such a temperature-independent bridging state in thin films of chemically simple BaTiO3. A coexistence among tetragonal, orthorhombic, and their bridging low-symmetry phases are shown to induce continuous vertical polarization rotation, which recreates a smear in-transition state and leads to a giant temperature-independent dielectric response. The current material contains a ferroelectric state that is distinct from those at morphotropic phase boundaries and cannot be considered as ferroelectric crystals. We believe that other materials can be engineered in a similar way to contain a ferroelectric state with gradual change of structure, forming a class of transitional ferroelectrics. Similar mechanisms could be utilized in other materials to design low-power ferroelectrics, piezoelectrics, dielectrics, or shape-memory alloys, as well as efficient electro- and magnetocalorics.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Long-Term Monitoring of PSR B0540-69 with RXTE

RXTE has monitored PSR B0540-69, the young, Crab-like pulsar in the LMC, since early January 1999 and maintained a phase-connected timing solution. We report on a search for glitches in phase or frequency, changes in the braking index, and a determination of the pulsar position.

Marshall, Francis↗
DOE OSTI2020

Recovery of High Purity Rare Earth Elements (REE) from Coal Ash via a Novel Electrowinning Process (Final Report)

The goal of this project was to produce a high purity, separated (>90%) rare earth oxide (REO) product from coal-based sources. This product was achieved using the following three steps: 1. Battelle’s ADP: The ADP process involves pretreatment of ash (milling and caustic leaching), leaching of pretreated ash with nitric acid, roasting of loaded acid solution containing REE, and water leaching of residual from roasting step, resulting in a REE pregnant solution. 2. Solvent Extraction (SX) Upgrading: The SX involves the extraction of REE from a pregnant REE solution using an organic extractant (note after extraction, the aqueous phase was a residual solution and the organic phase contained REE), and stripping of REE from the organic phase product obtained from the extraction using an acid solution (the stripped solution was the final purified product containing REE, organic traces, and traces of other metals for further separation in the electrowinning process). 3. Rare Earth Salts’ (RES) Electrochemical Separation and Purification Process: The staged electrochemical process was separated REO products from the mixed REE solution. Testing by RES was also included in the investigation of options to minimize the solvent extraction steps. This report covers laboratory testing, production of a high purity coal-based REO, process design of the overall REE recovery and purification process, technoeconomic assessment (TEA), and a commercialization plan discussing the overall REE recovery and purification process.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Determination of Intermolecular Distances in Dilute Solutions of Macroions and Their Direct Correlations with Self-Assembly and Macrophase Transitions

Here, this work demonstrates new attempts to determine the intermolecular distances between charged macroionic solutes in their dilute solutions, which regulate the solute’s microphase (self-assembly) and macrophase transitions. Small-angle X-ray scattering (SAXS) and analytical ultracentrifuge (AUC) techniques were applied to determine the intermolecular distances for the 2.42 nm-sized, spherical uranyl peroxide molecular cluster {U 60 } in their self-assembled states in dilute aqueous solution and concentrated phases, respectively. The counterion-mediated attraction among {U 60 } leads to characteristic, inter-{U 60 } distances in solutions, which increase gradually with decreasing the strength of introduced counterions (e.g., lower valency). The gradual increment of inter-{U 60 } distance demonstrates a nice correlation with the macroscopic phase transitions of {U 60 }, from single crystals to concentrated fluids containing rigid 2-D sheets, then to dilute solutions containing a small amount of standalone, floating 2-D sheets of {U 60 }, and finally to dilute solutions containing a limited amount of self-assembled single-layered, spherical blackberry structures of different sizes from the bending of more flexible 2-D sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Facet-dependent growth and dissolution of hematite resulting from autocatalytic interactions with Fe(II) and oxalic acid

The ability to simultaneously monitor the flux of iron atoms within the solution and solid phases can provide considerable insight into mechanisms of iron oxide mineral transformations. The autocatalytic interaction between hematite and Fe(II)-oxalate has long been of interest for its environmental and industrial relevance. In this study we take advantage of iron isotopic labelling and mass-sensitive imaging at the single particle scale to determine how changes in solution composition correlate with the morphologic evolution of faceted, micrometer-sized hematite platelets. Net dissolution is confirmed through analyses of aqueous iron chemistry, as well as by quantitative atomic force microscopy. Isotopic mapping techniques show that Fe(II) readily adsorbs to (001) and (012) surfaces in the absence of oxalate, but when oxalate is present selective dissolution of the (001) surface prevails and 57Fe deposition via recrystallization is not observed. Comparison between particle microtopographies following reaction with Fe(II), oxalate, and Fe(II)-oxalate show substantially different behavior, consistent with distinct mechanisms of interaction with hematite surfaces. The extensive characterization conducted on the coupled solution/solid dynamics in this system provides new insight for distinguishing crystal growth, dissolution, and recrystallization processes.

Taylor, Sandra D. [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2021

Rapid 3D nanoscale coherent imaging via physics-aware deep learning

Phase retrieval, the problem of recovering lost phase information from measured intensity alone, is an inverse problem that is widely faced in various imaging modalities ranging from astronomy to nanoscale imaging. The current process of phase recovery is iterative in nature. As a result, the image formation is time consuming and computationally expensive, precluding real-time imaging. Here, we use 3D nanoscale X-ray imaging as a representative example to develop a deep learning model to address this phase retrieval problem. We introduce 3D-CDI-NN, a deep convolutional neural network and differential programing framework trained to predict 3D structure and strain, solely from input 3D X-ray coherent scattering data. Our networks are designed to be “physics-aware” in multiple aspects; in that the physics of the X-ray scattering process is explicitly enforced in the training of the network, and the training data are drawn from atomistic simulations that are representative of the physics of the material. We further refine the neural network prediction through a physics-based optimization procedure to enable maximum accuracy at lowest computational cost. 3D-CDI-NN can invert a 3D coherent diffraction pattern to real-space structure and strain hundreds of times faster than traditional iterative phase retrieval methods. Our integrated machine learning and differential programing solution to the phase retrieval problem is broadly applicable across inverse problems in other application areas.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Interplay of folded domains and the disordered low-complexity domain in mediating hnRNPA1 phase separation

Abstract Liquid–liquid phase separation underlies the membrane-less compartmentalization of cells. Intrinsically disordered low-complexity domains (LCDs) often mediate phase separation, but how their phase behavior is modulated by folded domains is incompletely understood. Here, we interrogate the interplay between folded and disordered domains of the RNA-binding protein hnRNPA1. The LCD of hnRNPA1 is sufficient for mediating phase separation in vitro. However, we show that the folded RRM domains and a folded solubility-tag modify the phase behavior, even in the absence of RNA. Notably, the presence of the folded domains reverses the salt dependence of the driving force for phase separation relative to the LCD alone. Small-angle X-ray scattering experiments and coarse-grained MD simulations show that the LCD interacts transiently with the RRMs and/or the solubility-tag in a salt-sensitive manner, providing a mechanistic explanation for the observed salt-dependent phase separation. These data point to two effects from the folded domains: (i) electrostatically-mediated interactions that compact hnRNPA1 and contribute to phase separation and (ii) increased solubility at higher ionic strengths mediated by the folded domains. The interplay between disordered and folded domains can modify the dependence of phase behavior on solution conditions and can obscure signatures of physicochemical interactions underlying phase separation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1975

Exhaust plume impingement of chemically reacting gas-particle flows

A series of computer codes has been developed to predict gas-particle flows and resulting impingement forces, moments and heating rates to surfaces immersed in the flow. The gas-particle flow solution is coupled via heat transfer and drag between the phases with chemical effects included in the gas phase. The flow solution and impingement calculations are discussed. Analytical results are compared with test data obtained to evaluate gas-particle effects on the Space Shuttle thermal protection system during the staging maneuver.

Smith, S. D.↗