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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Monte Carlo simulation of charged particles upstream of the earth's bow shock

A simple model of the earth's bow shock is presented and compared with ISEE-1 observations of diffuse ions upstream of the shock. Ion behavior is modeled in a test particle simulation using Monte Carlo techniques for a plane parallel shock at which cold solar wind ions are heated sufficiently to allow diffusion back upstream. Fitting of the model to the observations indicates that the diffusion coefficient must increase faster than linearly with velocity, and provides an upper limit to the acceleration efficiency defined as the proportion of incoming solar wind ions accelerated and observed upstream. Results suggest that astrophysical shocks are capable of accelerating ions directly from the thermal plasma without the need for a distinct preenergizing injection stage.

Ellison, D. C.↗
DOE OSTI2024

Vacancy diffusion barrier spectrum and diffusion correlation in multicomponent alloys

Vacancy diffusion serves a crucial role in many important kinetic behaviors and properties of multicomponent alloys. Essential questions, however, persist regarding how chemical complexity affects diffusion and what unique characteristics, if any, set these alloys apart from traditional metals. Using neural network kinetics model, we study vacancy diffusion in NbMoTa alloy across a broad temperature range (2600 to 800 K). Unlike pure metals, the two key diffusion parameters—diffusion correlation factor f and activation energy ΔG m —are not constant in alloys, but instead substantially decrease with decreasing temperature. This temperature dependence arises from a reduced number of active vacancy jump pathways at lower temperatures, leading to more correlated diffusion. Upon examining vacancy diffusion throughout the entire compositional space of the Nb-Mo-Ta system, we discover that the slowest vacancy diffusion surprisingly occurs in the non-equimolar region, rather than the equimolar concentration where the configurational entropy is highest. The diffusion barrier spectrum, characterizing the diffusion energy landscape, is an intrinsic material characteristic, which controls both f and ΔG m and, thereby, the diffusivity. Lastly, we find that the vacancy diffusion rate drops noticeably in the presence of local chemical order in the NbMoTa system, particularly for MoTa alloys with long-range B2 order.

Defects↗
NASA NTRS1999

Control of Meridional Flow by a Non-Uniform Rotational Magnetic Field

The diffusive mass transfer of species during crystal growth in vertical ampoules is significantly affected by fluid flow in the liquid mother phase (melt). For electrically conductive melts, an elegant way of remotely inducing and controlling this flow is by utilizing a uniform rotational magnetic field (RMF) in the transverse direction. It induces an azimuthal flow which tends to homogenize the thermal and solutal fields. The rotating field also reduces the diffusion boundary layer, stabilizes temperature fluctuations, and promotes better overall crystal growth. For moderate strengths of the applied magnetic field (2-20 m Tesla) with frequencies of up to 400 Hz, the induced secondary meridional flow becomes significant. It typically consists of one roll at the bottom of the liquid column and a second roll (vortex) at the top. The flow along the centerline (ampoule axis) is directed from the growing solid (interface) towards the liquid (melt). In case of convex interfaces (e.g. in floating zone crystal growth) such flow behavior is beneficial since it suppresses diffusion at the center. However, for concave interfaces (e.g. vertical Bridgman crystal growth) such a flow tends to exacerbate the situation in making the interface shape more concave. It would be beneficial to have some control of this meridional flow- for example, a single recirculating cell with controllable direction and flow magnitude will make this technique even more attractive for crystal growth. Such flow control is a possibility if a non-uniform PNE field is utilized for this purpose. Although this idea has been proposed earlier, it has not been conclusively demonstrated so far. In this work, we derive the governing equations for the fluid dynamics for such a system and obtain solutions for a few important cases. Results from parallel experimental measurements of fluid flow in a mercury column subjected to non-uniform RMF will also be presented.

Mazuruk, Konstantin↗
DOE OSTI2020

Merging of transport theory with the time-dependent Hartree-Fock approach: Multinucleon transfer in U + U collisions

Multinucleon transfer mechanism in the collision of 238 U + 238 U system is investigated at E c.m. = 833 MeV in the framework of the quantal diffusion description based on the stochastic mean-field approach. Double cross sections σ (N, Z ) as a function of the neutron and proton numbers, the cross sections σ (Z ) and σ (A) as a function of the atomic numbers and the mass numbers are calculated for production of the primary fragments. The calculation indicates the 238 U + 238 U system may be located at an unstable equilibrium state at the potential energy surface with a slightly negative curvature along the β stability line on the (N, Z ) plane. Here, this behavior may lead to rather large diffusion along the β stability direction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Isothermal and Cyclic Oxidation of Haynes 282 Processed by Electron Beam Melting (EBM) and Laser Powder Bed Fusion (LPBF) in Dry Air at 800 and 950°C

Here, the isothermal and cyclic oxidation behavior of Haynes 282 (H282) processed by laser powder bed fusion and electron beam melting was compared to its cast counterpart during exposures in air at 800 and 950°C. The specific microstructure of the AM alloys compared to coarse-grain cast 282 resulted in differences in oxidation rates, internal oxidation and spallation behavior. At 800°C, faster Ti diffusion to the surface due to the smaller grain size of the AM alloys led to Ti doping of the Cr 2 O 3 scale and faster oxidation rates. The higher density of grain boundaries also resulted in more pronounced internal oxidation. At 950°C, a duplex Cr 2 O 3 scale was observed with a dense inner layer and porous cracked outer layer with embedded TiO 2 particles. The impact of the external and internal oxide compositions and oxidation-induced elemental depletions on the oxidation lifetime, creep properties and spallation behavior is discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Kinetics of Diffusional Droplet Growth in a Liquid/Liquid Two-Phase System

We address the problem of diffusional interactions in a finite sized cluster of spherical particles for volume fractions, V(sub v) in the range 0-0.01. We determined the quasi-static monopole diffusion solution for n particles distributed at random in a continuous matrix. A global mass conservation condition is employed, obviating the need for any external boundary condition. The numerical results provide the instantaneous (snapshot) growth or shrinkage rate of each particle, precluding the need for extensive time-dependent computations. The close connection between these snapshot results and the coarsegrained kinetic constants are discussed. A square-root dependence of the deviations of the rate constants from their zero volume fraction value is found for the higher V(sub v) investigated. This behavior is consistent with predictions from diffusion Debye-Huckel screening theory. By contrast, a cube-root dependence, reported in earlier numerical studies, is found for the lower V(sub v) investigated. The roll-over region of the volume fraction where the two asymptotics merge depends on the number of particles, n, alone. A theoretical estimate for the roll-over point predicts that the corresponding V(sub v) varies as n(sup -2), in good agreement with the numerical results.

Glicksman, M. E.↗
DOE OSTI2021

Fundamental Studies of Tritium Formation and Diffusivity in Pure and Defective Zircaloy-4 Getters

Zirconium (Zr) and its alloys are used as fuel cladding in nuclear reactors. These materials have their low absorption cross-section for thermal neutrons and have good mechanical and thermal properties. In addition, they are used as tritium getters in tritium-producing burnable absorber rods (TPBARs), in the form of nickel-plated Zircaloy-4 tubes. To produce 3 H, the breading blankets such as lithium aluminate are irradiated in pressurized water. 3 H produced in this process is captured by the getter and 3 H reacts chemically with Zr to form metal hydride (ZrTx). The precipitation of metal hydride results in not only the volume increase and hydrogen embrittlement of zircaloy but also changes in getter’s chemical properties. This degrades the getter’s performance. Therefore, understanding the behavior of 3 H (such as diffusion and solubility) in zircaloy is important to understand getter performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1973

O(minus 2) grain boundary diffusion and grain growth in pure dense MgO

Grain growth behavior in fully dense compacts of MgO of very high purity was studied, and the results compared with other similar behaving materials. The activation energy for the intrinsic self-diffusion of Mg(2minus) is discussed along with the grain boundary diffusion of O(2minus). Grain boundary diffusion of O(2minus) is proposed as the controlling mechanism for grain growth.

Kapadia, C. M.↗
DOE OSTI2023

U-rich U-Mo Solidus, Liquidus, Enthalpy, and Thermal Diffusivity

Several material properties have been studied as a function of composition as part of the USHPRR effort to use U-10Mo for LEU monolithic fuel foils, with special attention to areas where simulation outcomes can be improved. The liquidus and solidus phase boundaries are important for engineering design of processing parameters and for predicting the degree of microsegregation within initial castings. The numerous phase diagram constructions available in the literature differ significantly in their solid/liquid boundary definitions, therefore, an experimental strategy was employed in order to resolve some of the discord. That strategy focuses not on proving any singular point, but instead to provide data with highly characterized uncertainty. The data presented here is the most consistent with the U-rich liquidus and solidus boundaries provided by H. Okamoto (2012), Berche et al. (2011), and Mardon et al. (1959). The recently suggested change in the peritectic reaction temperature (to 1302 K) suggested by Berchè and adopted by Okamoto is also supported, but with lower confidence. The enthalpy of fusion is a basic characteristic of the solidification reaction property for which is required for both research-oriented predictions of behavior and development of applied design strategies for casting engineering. It has been determined that an admixture model for the heat of fusion between U BCC and Mo BCC is a reasonable assumption within the composition region of interest, though limitations of the measurement accuracy impacts the ability to support any trends more detailed than this baseline behavior. A limited number of thermal diffusivity measurements were also performed into the gamma region to provide additional information for solidification modeling and simulations as well as a check on the component properties of thermal conductivity, density, and heat capacity.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Electrochemical studies of thin films of conducting polymers and conducting polymer composites deposited on metal and semiconductor electrodes

Electrochemical studies indicate that poly(Isothianaphthene) or PITN, can be p-doped only. Electrochemical properties of PITN and Nafion-PITN in acetonitrile solutions containing tetra-phenyl Phosphonium chloride as supporting electrolyte are compared. In both cases, the electrochemical behavior of thin films are different from that of thick films. In addition, Nafion does not seem to alter the electrochemical properties of PITN. Cyclic voltammetric and chronocoulometric measurements were made to compute the diffusion coefficient of the counter ions. Electrochemical behavior of both PITN and Nafion-PITN in acetonitrile solution containing different counter ions are described. PITN, when electrochemically deposited, apparently neither passivates surface states present nor forms ohmic contacts with p-Si or p(+)Si single-crystal electrodes.

Nagasubramanian, G.↗
DOE OSTI2022

Frequency-domain vs time-domain SP{sub N} equations to simulate neutron noise

Inside the reactor core mechanical vibrations of fuel assemblies can produce high fluctuations around a steady-state configuration, known as neutron noise. This effect can cause the triggering of power reduction measures. Classically, diffusion theory has been used to simulate this behavior. However, this equation has some limitations if the materials of the reactor have strong variations. In this work, we use the diffusive time-dependent simplified spherical harmonics equations that improve the previous results without the necessity of using high computational requirements. In particular, two types of analyses with these equations (SP{sub 3}) are made: a frequency-domain and a time-domain. A numerical neutron noise benchmark tests the methodology and compare both formulations. First, numerical results show a good agreement between the amplitudes and phases of the SP3 equations computed with the frequency-domain and time-domain. Therefore, as the frequency-domain computation only requires to solve a linear system, it is a recommendable option for neutron noise computations. Second, one can conclude that for this type of nuclear systems, where the assemblies are not homogenized, the SP{sub 3} approximation results improve considerably the accuracy of the diffusion theory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRSDate not supplied

Experimental and CFD Investigation of the Titled Jet Behavior in the Zero Boil-Off Tank (ZBOT) Experiment

Screens are used in cryogenic storage tanks to diffuse the incoming gas or liquid injection/flow into the tank. Meshed screens were also used in the jet mixing pressure control tests of the Zero Boil-Off Tank (ZBOT) Experiment which was recently performed aboard the International Space Station (ISS). The ZBOT pressure control studies used a liquid jet that was intended to be aligned with the longitudinal axis of the tank. A cartridge consisting of a honeycomb flow straightener and two screen diffusers, one upstream of the honeycomb, and one downstream, were designed to obtain the desired velocity profile in a manner that would be consistent in all the tests and could also be used as an input to the CFD simulations. Unfortunately, during the flight operations, the Digital Particle Image Velocimetry (DPIV) measurements indicated that the jet actually exited the nozzle at an angle to the main axis. This unexpected tilt affected the motion and deformation of the ullage during the pressure control tests, influencing the initial pressure drops. Upon disassembling the experiment hardware, it was discovered that the screen diffuser upstream of the honeycomb was clogged with debris. Since this behavior is important, not only to the follow-on ZBOT-NC experiment, but also to the operation of cryogenics storage tanks in general, a series of ground-based experiments and parametric CFD model simulations were performed to understand and characterize the tilted flow in terms of the clogged area of the upstream screen and the jet velocity. The experimental and CFD results surprisingly and non-intuitively showed that although the modification of the flow originated from the clogging of the upstream screen, the presence of the downstream unclogged screen was also necessary to produce the tilted jet. Two different CFD models were used for the numerical simulations, and only the one using a porous media formulation to capture the screen pressure drop was able to produce the correct tilting behavior. Parametric runs with the porous media CFD model were used to characterize the jet tilt in terms of the blockage area and jet velocity for both the future ZBOT-NC Experiment and other propellant tank applications. Supported by NASA Biological & Physical Sciences (BPS) Division, Physical Sciences Research Program, NASA HQ, USA.

Cryogenic Fluid Management↗
DOE OSTI2023

Property Measurements of NaCl-UCl 3 and LiF-NaF-KF Molten Salts Doped with Surrogate Fission Products

Knowing thermophysical and thermochemical property values of salts over the expected range of operating temperatures is essential to modeling and simulation efforts that support the commercialization of molten salt reactor (MSR) technologies. Salt properties being measured at Argonne include thermal transitions, phase behavior, heat capacity, density, surface tension, volumetric thermal expansion, thermal diffusivity, thermal conductivity, and viscosity. The properties of several salts of interest including NaCl-UCl 3 and LiF-NaF-KF (FLiNaK) have been measured at Argonne and reported previously. These property measurements are suitable for use in evaluating reactor performance during startup and the early operating life of the reactor. The physical and chemical behavior of the fuel salt is altered by the buildup of fission products and the resulting changes in heat transfer and other properties must be understood by reactor developers. This report summarizes melting behavior, heat capacity, and thermal diffusivity values that were measured for mixtures of FLiNaK and NaCl-UCl 3 salts that have been doped with surrogate fission products. Additional heat capacity measurements were also performed on a separate mixture of FLiNaK without dopants. Measured properties are suitable for incorporation into the Molten Salt Thermal Properties Database–Thermochemical (MSTDB–TC) and the Molten Salt Thermal Properties Database–Thermophysical (MSTDB–TP) to support the development of MSRs. Salts were prepared by doping eutectic mixtures of NaCl-UCl 3 and FLiNaK with surrogate fission products. These salts were prepared for use in salt spill experiments being performed at Argonne and were subsequently used for thermal property measurements. Thermal transitions and heat capacities were measured by using differential scanning calorimetry (DSC) and thermal diffusivity was measured by using laser flash analysis (LFA) at temperatures spanning the typical MSR operating range. The measured property values of the doped salts were compared to measured property values of salts without fission products to quantify the effects of the doped fission products.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Highly Reversible Lithiation of Additive Free T‐Nb 2 O 5 for a Quarter of a Million Cycles

Abstract Fast energy storage via intercalation requires quick ionic diffusion and often results in pseudocapacitive behavior. The cycling stability of such energy storage materials remains understudied despite the relevance to lifetime cost. Orthorhombic niobium oxide (T‐Nb 2 O 5 ) is a rapid ion intercalation material with a theoretical capacity of 201.7 mAh g −1 (Li 2 Nb 2 O 5 ) and good cycling stability due to the minimal unit cell strain during (de)intercalation. Prior reports of T‐Nb 2 O 5 cycling between 1.3–3.1 V versus Li/Li + noted a 50% loss in capacity after 10 000 cycles. Here, cyclic voltammetry is used to identify the role of the voltage window, state of charge, and potentiostatic holds on the cycling stability of mesoporous T‐Nb 2 O 5 thin films. Films cycled between 1.2–3.0 V versus Li/Li + without voltage holds (Li 1.1 Nb 2 O 5 ) exhibited extreme cycling stability with 90.8% capacity retention after 0.25 million cycles without detectable morphological/crystallographic changes. In contrast, the inclusion of 60 s voltage holds (Li 2.18 Nb 2 O 5 ) led to rapid capacity loss with 61.6% retention after 10 000 cycles with corresponding X‐ray diffraction evidence of amorphization. Cycling with other limited voltage windows identifies that most crystallographic degradation occurs at higher extents of lithiation. These results reveal remarkable stability over limited conditions and suggest that T‐Nb 2 O 5 amorphization is associated with high extents of lithiation.

25 ENERGY STORAGE↗
DOE OSTI2020

Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting

Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2023

Observation of impurity accumulation and its compatibility with high plasma performance in W7-X

At the W7-X stellarator, the bolometer system has measured an intensive radiation zone in the inner plasma region (at a normalized radius $ρ$ ~ 0.3–0.4) in the hydrogen plasma generated by electron cyclotron resonance heating; it differs from the normal plasma radiation distribution with an edge-localized emission zone. Spectroscopic diagnostics have recorded high-Z elements such as iron. This phenomenon happens in the plasma phases after gas supply turn-off, which results in all impurity relevant diagnostic signals increasing for several seconds. Despite the enhancement of the core radiation, the plasma energy confinement is improved. A transport analysis shows that this impurity radiation behavior is associated with a low diffusion coefficient ($D$~ 0.02 m 2 s -1 ) and a reversal of the convection around the radial position of the emission peak, which, under normal conditions, separates the zones of outward convection in the central (|$V$| ~ 0.1 m s -1 ) and inward convection in the outer region (|$V$| ~ 0.3 m s -1 ). An impurity accumulation around this radial position has been identified. The transport coefficients obtained are comparable with the theoretical predictions of collisional impurity transport. In the plasma phases studied, both impurity and energy confinement are enhanced. The mechanism responsible for the improvement is believed to be a reduction of micro-instabilities associated with the observed steepening of the density profile, initiated by a low edge plasma density (<1.0 × 10 19 m -3 ) after switching off the gas fueling. The normalized temperature and density gradients fulfil the condition for the suppression of ITG turbulence.

suppression of ITG turbulence↗
DOE OSTI2025

From disorganized data to emergent dynamic models: Questionnaires to partial differential equations

Starting with sets of disorganized observations of spatially varying and temporally evolving systems, obtained at different (also disorganized) sets of parameters, we demonstrate the data-driven derivation of parameter dependent, evolutionary partial differential equation (PDE) models capable of generating the data. This tensor type of data is reminiscent of shuffled (multidimensional) puzzle tiles. The independent variables for the evolution equations (their “space” and “time”) as well as their effective parameters are all emergent , i.e. determined in a data-driven way from our disorganized observations of behavior in them. We use a diffusion map based questionnaire approach to build a smooth parametrization of our emergent space/time/parameter space for the data. This approach iteratively processes the data by successively observing them on the “space,” the “time” and the “parameter” axes of a tensor. Once the data become organized, we use machine learning (here, neural networks) to approximate the operators governing the evolution equations in this emergent space. Our illustrative examples are based (i) on a simple advection–diffusion model; (ii) on a previously developed vertex-plus-signaling model of Drosophila embryonic development; and (iii) on two complex dynamic network models (one neuronal and one coupled oscillator model) for which no obvious smooth embedding geometry is known a priori. This allows us to discuss features of the process like symmetry breaking, translational invariance, and autonomousness of the emergent PDE model, as well as its interpretability.

generative models↗