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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Selectively extracting lithium from single and mixed cathode materials

With the burgeoning reliance on lithium-ion batteries for sustainable energy solutions and electric transportation, the environmental and resource management associated with battery disposal are increasingly critical. Addressing these challenges necessitates innovative recycling techniques that recover valuable battery components, particularly lithium. This research introduces a universal, eco-friendly approach tailored for the efficient selective extraction of lithium from both single and mixed cathode materials, achieving impressive selective leaching efficiencies of lithium (99.51 % for LFP, 90 % for NMC, and 97.24 % for mixed cathode). Surprisingly, leaching efficiency of lithium from NMC can be significantly improved by introducing LFP since LFP can remove the dense transition-metal salts on the surface of NMC. The extracted lithium is recovered as lithium carbonate with battery-grade purity. This study also highlights the reuse of formic acid and the adoption of oxygen as an oxidizing agent to prevent wastewater production. Therefore, this method provides a robust foundation for sustainable lithium battery recycling.

economically and environmentally feasible↗
DOE OSTI2024

Speeding up and reducing memory usage for scientific machine learning via mixed precision

Scientific machine learning (SciML) has emerged as a versatile approach to address complex computational science and engineering problems. Within this field, physics-informed neural networks (PINNs) and deep operator networks (DeepONets) stand out as the leading techniques for solving partial differential equations by incorporating both physical equations and experimental data. However, training PINNs and DeepONets require significant computational resources, including long computational times and large amounts of memory. In search of computational efficiency, training neural networks using half precision (float16) rather than the conventional single (float32) or double (float64) precision has gained substantial interest, given the inherent benefits of reduced computational time and memory consumed. However, we find that float16 cannot be applied to SciML methods, because of gradient divergence at the start of training, weight updates going to zero, and the inability to converge to a local minima. To overcome these limitations, we explore mixed precision, which is an approach that combines the float16 and float32 numerical formats to reduce memory usage and increase computational speed. Our experiments showcase that mixed precision training not only substantially decreases training times and memory demands but also maintains model accuracy. Here, we also reinforce our empirical observations with a theoretical analysis. The research has broad implications for SciML in various computational applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Implications of real-gas behavior on refractive index calculations for optical diagnostics of fuel–air mixing at high pressures

Three models to compute the refractive index of gaseous mixtures at real gas conditions are presented with the purpose to improve the accuracy of state relationships between refractive index and thermodynamic properties. Models are compared with experimental data to determine one that is applicable to high pressure mixtures with non-ideal thermodynamic behavior near or above a fluids’ critical point. The optimal model is applied to analyze adiabatic thermal mixing of fuel and air at typical diesel engine conditions. Our results show that the ideal gas mixture law is appropriate in the vapor region, assuming it is known, for example, from experimental measurements. Finally, the model is applied for binary fuel-air mixing at supercritical conditions to demonstrate its full potential.

02 PETROLEUM↗
DOE OSTI2023

Numerical modeling of hydrogen mixing in a direct-injection engine fueled with gaseous hydrogen

Hydrogen is considered as one of the most promising options to achieve effective decarbonization of the energy and transportation sectors. As such, it has recently been receiving increasing attention because of its promising potential as an energy carrier for advanced energy and propulsion systems. With a focus on internal combustion engines, direct injection (DI) of gaseous hydrogen during the compression stroke offers great potential for high engine efficiency and specific power while reducing the risk of backfiring and pre-ignition issues. Therefore, many experimental and numerical efforts have recently been dedicated to understanding the physical and chemical behaviors of hydrogen in engine during mixing and combustion. This study focuses on computational fluid dynamics (CFD) modeling of the hydrogen DI process in a hydrogen optical research engine. Under the conditions studied, gaseous hydrogen is injected into the combustion chamber via a centrally located single-hole injector at a pressure of 100 bar. Two configurations, namely low-and high-tumble, are investigated to understand the impact of different in-cylinder flow patterns on the fuel-air mixture preparation. Simulations are carried out using the commercial CFD software CONVERGE. Here, the in-cylinder turbulence is modeled with an unsteady Reynolds-averaged Navier-Stokes (URANS) formulation closed by the renormalization group (RNG) k-ε model. Several numerical methods and model constants, including but not limited to turbulent Schmidt number, are evaluated. The numerical results are systematically compared against experimental measurements of velocity and hydrogen concentration fields on the vertical center plane to assess the performance of the CFD model, unveil the physics of hydrogen mixing, and establish best practices for modeling hydrogen DI under relatively high injection pressure conditions.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Alternative mixed integer linear programming optimization for joint job scheduling and data allocation in grid computing

This paper presents a novel approach to the joint optimization of job scheduling and data allocation in grid computing environments. We formulate this joint optimization problem as a mixed integer quadratically constrained program. To tackle the nonlinearity in the constraint, we alternatively fix a subset of decision variables and optimize the remaining ones via Mixed Integer Linear Programming (MILP). We solve the MILP problem at each iteration via an off-the-shelf MILP solver. Our experimental results show that our method significantly outperforms existing heuristic methods, employing either independent optimization or joint optimization strategies. We have also verified the generalization ability of our method over grid environments with various sizes and its high robustness to the algorithm setting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Heat transfer and pseudo phase transition for low-Reynolds, mixed-convection channel flow in the supercritical thermodynamic regime

Fluids at supercritical thermodynamic conditions are inherently complex due to the large variations in thermodynamic and transport properties. Multiple recent numerical and experimental investigations indicate ongoing interest for these fluids, especially supercritical CO and supercritical water, for a variety of applications. The potential heat transfer benefits in this regime are directly influenced by the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. Limited studies have been conducted for low-Reynolds/intermediate-Rayleigh numbers mixed-convection channel flow of supercritical water, which is the focus of this study. To investigate the thermally driven hydrodynamic instabilities in this regime, we use a high-order fully-implicit numerical method. As expected, in this channel configuration and flow regime, a competition arises between the forced and the natural convection. Buoyancy, driven by the thermal gradient at the wall, pushes the fluid upwards in the channel, while inertial forces drive the fluid from inlet to outlet. We observe significant differences in the heat transfer coefficient between the top and bottom walls of the channel flow, due to natural convection, and unstable plumes. We further quantify the buoyancy forces along the channel flow through evaluation of the Richardson number. Simulations show that with a higher negative Richardson number, there are more unstable structures along the channel, resulting in enhanced mixing. Furthermore, we demonstrate the existence of gas-like, liquid-like, and the possibility of pseudo-two-phase regimes in the supercritical fluid. The pseudo-two-phase regime occurs when the range of fluid temperatures is crossing the pseudo-critical line, also known as the Widom line. The density of the fluid varies significantly near the Widom line, and further influences the natural convection and heat transfer in the flow.

42 ENGINEERING↗
DOE OSTI2025

Density functional theory calculations of the mixing enthalpy of ternary uranium carbide compounds

The high melting point of uranium-zirconium carbides (U,Zr)C makes them an ideal fuel for nuclear thermal propulsion (NTP) reactors. Gaps remain in the current understanding of the U-Zr-C system due to the difficulty of conducting thermodynamic experiments at NTP operation conditions. Density functional theory calculations using the Hubbard U model (DFT+U) were performed using orbital matrix occupation (OMC) to obtain the mixing enthalpy for UC and ZrC for (U,Zr)C ternary compounds. Similarly, DFT+U calculations were also carried out for the (U,Nb)C and (U,Ta)C systems. In conclusion, the DFT results are envisioned to be used in thermodynamic assessments of the uranium carbide systems based on the CALPHAD approach to supplement the lack of experimental data for the mixing thermodynamics.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The j and k dependencies of the line coupling and line mixing effects: Theoretical studies of the relaxation matrices of N 2 -broadened CH 3 D

Line coupling and line mixing effects in parallel and perpendicular bands of CH 3 D perturbed by N 2 have been studied. The work focuses on exhibiting the j and k dependencies of these two processes. The calculations were based on a previously reported anisotropic intermolecular potential including both the long-range multipole, induction, and dispersion forces and a short-range atom-atom model. Throughout this work, it is shown that components with L 1 = 3 of the atom-atom model are dominant contributions to the diffusion operator. As a consequence, in comparison with other molecular systems such as the CH 3 Cl-N 2 and CH 3 I-N 2 , theoretically predicted line coupling and line mixing effects exhibit completely new j and k dependencies. In general, the theoretically calculated halfwidths and intra-doublets’ off-diagonal elements of the relaxation matrix are in reasonable agreement with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A mixed formulation of the plane-stress problem to facilitate reuse of constitutive models in finite-element programs

Here, the plane-stress assumption can be challenging to support in a finite element program because it traditionally requires separate implementations of constitutive models than those intended for three-dimensional or two-dimensional plane-strain simulations. As a solution to this issue, this paper presents a method to solve the plane-stress problem using a mixed formulation. In this formulation, the out-of-plane strain is treated as a field variable that is solved for in addition to the standard in-plane displacement variables, in a manner that weakly enforces the condition that the out-of-plane stress is zero. The proposed formulation is non-intrusive, requiring no modifications to the constitutive models in contrast to the conventional plane-stress formulation. The proposed mixed formulation has been benchmarked against analytical solutions and numerical solutions, with good performance and accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Transformation of a ceramic precursor to a biomedical (metallic) alloy: Part I – sinterability of Ta 2 O 5 and TiO 2 mixed oxides

Mixed Ta 2 O 5 – TiO 2 binary system was studied by a combination of differential thermal analysis (DTA), scanning electron microscopy-energy dispersive spectrometry (SEM-EDS), X-ray diffraction (XRD) and in situ high temperature X-ray diffraction (HT-XRD) techniques. Different compositions of the mixed oxide powders were fabricated by ball–milling the powdered compositions, pelletizing the homogenized composite powders, and heating the green pellets in air at different temperatures for fixed time intervals. The sintered pellets were evaluated and characterized with respect to porosity, morphology, and phase distribution. DTA runs of the un-sintered powders indicated the onset temperatures for both exothermic and endothermic changes in the binary system. Significant amount of sintering was observed to take place at temperatures higher than 900 °C. Both room and high temperature X-ray diffraction patterns exhibited consistency in phase formation. A ternary compound (TaTiO 4 ) and a ternary solid solution (Ti 0.33 Ta 0.67 O 2 ) were observed to form in both room and high temperatures in addition to the respective binary phases (Ta 2 O 5 and TiO 2 ). A sintering temperature in the range 900–1000 °C was observed to be adequate to achieve the requisite mechanical strength and optimum internal porosity (40–48%) for subsequent electrochemical polarization experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of break geometry and orientation on helium-air mixing in simulated reactor cavities of high temperature gas reactors

Here, this study experimentally examined the spatial and temporal variations in air and helium concentrations and temperature fields within simulated reactor cavities of a High Temperature Gas Reactor (HTGR) following helium discharge into an initially air-filled reactor cavity system. Detailed temperature maps were generated using a combination of fiber optics temperature sensor and multiple thermocouple probes within the simulated reactor cavities. The research scenario involved a hypothetical small pipe break in the Reactor Pressure Vessel, resulting in the release of high-temperature helium into the surrounding cavity. A scaled multi-compartment experimental facility, modeled after the General Atomics Modular High Temperature Gas Reactor (GA-MHTGR) design, was constructed for helium and air mixing experiments. Oxygen sensors and thermocouple probes were installed in all five cavities to measure the concentrations of oxygen (or helium) and the temperature distributions of the gas mixture. The experimental findings highlighted the significant impact of the injected helium jet velocity on the gas mixing process and demonstrated how the direction of the helium jet influences the air-helium temperature profiles within the cavities.

Air-ingress↗
DOE OSTI2023

Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba 6 Co 6 U 0·9 1S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5

Mixed anion compounds have exhibited interesting structures and properties that differ from compounds only incorporating a single anion in their composition. Unfortunately, difficulties in the synthetic methods used to obtain these materials has slowed the evolution of this field, prompting investigations into alternate synthetic pathways to these materials. Our recently establish Boron-Chalcogen Mixture (BCM) method, which was originally developed for the synthesis of pure actinide chalcogenides from oxides, has been adapted to achieve the partial oxide to sulfide conversion of Ba 2 MUO 6 (M = Co, Zn) which resulted in two new uranium (IV/V) oxysulfide compounds, Ba 6 Co 6 U 0·91 S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5 These compounds crystallize in the tetragonal crystal system adopting the space group I4/mcm. Finally, their syntheses, crystal structures, and trends observed in the pursuit of these new mixed anion compounds are reported.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Direct numerical simulations of three-component Rayleigh–Taylor mixing and an improved model for multicomponent reacting mixtures

We present direct numerical simulations of a three-layer Rayleigh–Taylor instability (RTI) problem with a configuration based on the experiments of Suchandra & Ranjan ( J. Fluid Mech. , vol. 974, 2023, A35) and Jacobs & Dalziel ( J. Fluid Mech. , vol. 542, 2005, pp. 251–279). The problem consists of a layer of light fluid between two layers of heavy fluid with an Atwood number of 0.3. These simulations are first validated through comparison with available experimental data. The validated simulations are then utilized to analyse statistics in this three-component flow. First, length scales are examined utilizing spectra and two-point spatial correlations of velocity and species concentration fluctuations. Next, joint probability density functions (p.d.f.s) of species concentration are compared against several model p.d.f.s representing generalizations of the bivariate beta distribution. Notably, the joint p.d.f.s do not appear to be accurately described by a Dirichlet distribution, indicating the marginal distributions do not conform to a beta distribution. Finally, similarity of the present configuration to three-component mixing found in inertial confinement fusion (ICF) applications is exploited to develop and validate an improved model for the impact of multicomponent mixing on thermonuclear (TN) reaction rates. A single time instant from the present simulations is chosen for a TN burn calculation under the hypothetical assumption of ICF materials and temperatures. Total TN output from this second calculation is then compared against the prediction of the improved model. The new model is found to accurately predict TN reaction rates in both premixed and non-premixed configurations.

42 ENGINEERING↗
DOE OSTI2022

Using the Black Carbon Particle Mixing State to Characterize the Lifecycle of Biomass Burning Aerosols

The lifecycle of black carbon (BC)-containing particles from biomass burns is examined using aircraft and surface observations of BC mixing state for plume ages from ~15 minutes to 10 days. Because BC is non-volatile and chemically inert, changes in the mixing state of BC-containing particles are driven solely by changes in particle coating, which is mainly secondary organic aerosol (SOA). The coating mass initially increases rapidly (k = 0.84 hr-1), then remains growth relatively constant for 1 to 2 days as plume dilution no longer supports further growth, then decreases slowly until only ~30 % of the maximum coating mass remains after 10 days, (kloss = 0.011 hr-1). The mass ratio of coating-to-core for a BC-containing particle with a 100 nm mass- equivalent diameter BC core reaches a maximum of ~20 after a few hours and drops to ~5 after 10 days of aging. The initial increase in coating mass can be used to determine SOA formation rates. The slow loss of coating material, not captured in global models, comprises the dominant fraction of the lifecycle of these particles. Coating-to-core mass ratios of BC particles in the stratosphere are much greater than those in the free troposphere indicating a different lifecycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Effects of Particle Mixing and Gravitational Settling on Charge Transport in Carbon Flow-Electrode Cells

Flowable carbon slurries are actively studied and under development for charge transport in various electrochemical systems including flow capacitors, capacitive deionization cells, semi-solid flow batteries, and lithium extraction. However, much less is known about in operando slurry flow dynamics and their corresponding effect on charge transport. We performed an experimental study of mixing and settling dynamics of slurry electrodes within an electrochemical flow cell during continuous operations. The electrochemical cell consisted of two horizontal co-flowing channels, separated by a cation-exchange membrane (CEM). Here we used high-speed optical imaging of planes parallel to gravity and simultaneous electrochemical measurements. At low flow rates, dense yet dynamic particle beds formed on the bottom electrode in each channel, which unexpectedly yielded the highest currents. This approach enables the operation of the flow cell at low system-average particle concentrations while leveraging gravity-driven particle settling to locally enhance carbon concentrations precisely at the current collector sites. Conversely, high flow rates were characterized by thin particle beds and well-mixed particle flows. In the latter case, the electrodes in closest proximity (located on either side of the CEM) achieved a current higher than the other electrode pairs. The observations have implications for slurry control and electrode designs in electrochemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Enhanced Urea Oxidation Electrocatalytic Activity by Synergistic Cobalt and Nickel Mixed Oxides

In this study, exploring reactive and selective Ni-based electrocatalysts for the urea oxidation reaction (UOR) is crucial for developing urea-related energy conversion technologies. Herein, synergistic interactions in Ni/Co mixed oxides/hydroxides enhanced the UOR with low onset potential, fast reaction kinetics, and good selectivity against oxygen evolution reaction (OER). Our electrochemical measurements and theoretical calculations signified the collaborative interaction of Ni/Co mixed oxide/hydroxide heterostructures to enhance UOR activity. Our results showed that Ni 3+ species, formed at high anodic potential, produced a high anodic current primarily from unwanted OER. Instead, the Ni/Co heterostructures with dominant Ni 2+ and Co 3+ species remained stable at low anodic potential and exhibited anodic current exclusively attributed to UOR. This work highlights the importance of tuning valence charges for designing high-performance and selective UOR electrocatalysts to benefit the environmental remediation of urea runoff and enable urea electrolysis for hydrogen production by replacing conventional OER with UOR at the anode.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-Temperature 2D Optical Relaxation Visualizes Enhanced Oxygen Exchange Kinetics at Metal-Mixed Conducting Oxide Interfaces

Solid-state heterointerfaces are of interest for emergent local behavior that is distinct from either bulk parent compound. One technologically relevant example is the case of mixed ionic/electronic conductor (MIEC)–metal interfaces, which play an important role in electrochemistry. Metal–MIEC composite electrodes can demonstrate improved catalytic activity vs single-phase MIECs, improving fuel cell efficiency. Similarly, MIEC surface reaction kinetics are often evaluated using techniques that place metal current collectors in contact with the surface under evaluation, potentially altering the response vs the native surface. Here, techniques enabling direct and local in situ observation of the behavior at and around such heterointerfaces are needed. Here, we develop a spatially resolved optical transmission relaxation (2D-OTR) method providing continuous evaluation of local, high-temperature, controlled atmosphere defect kinetics across a ~1 cm2 sample area simultaneously in a contact-free manner. We apply it to observe the spatial variance of oxygen incorporation and evolution rates at ~525–620 °C, in response to step changes in oxygen partial pressure, on MIEC SrTi 0.65 Fe 0.35 O 3–x films as a function of distance from porous Pt and Au layers. Using this model geometry, we find significant enhancements in kinetics adjacent to the metals that decay over a few millimeter distance. To extract kinetic parameters, we fit the short-term optical data (initial portion of relaxations) with an exponential decay function appropriate for surface-exchange-limited kinetics, yielding apparent surface exchange coefficients (k chem ) with spatial resolution, decreasing with distance from the metal. To understand the kinetic processes governing the complete (long-term) optical relaxations, we performed COMSOL simulations, which demonstrated that a combination of laterally varying k chem and in-plane diffusion controls the observed kinetics over the full time range. Further support for spatially varying kchem comes from demonstrations of changing surface and bulk chemistry vs distance from the metal–MIEC interface, by X-ray photoelectron and optical absorption spectroscopies, respectively. Although microporous Pt and Au are not excellent electrodes in isolation, both metals exert a synergistic effect on the oxygen surface exchange rate in the presence of the mixed conducting film.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Aerosol Composition, Mixing State, and Phase State of Free Tropospheric Particles and Their Role in Ice Cloud Formation

The prediction of ice cloud formation in the atmosphere remains challenging. Free tropospheric aerosols can act as ice nucleating particles (INPs), affecting cloud properties and precipitation. The physicochemical properties of free tropospheric particles are modified upon long-range transport by different atmospheric processes. These modifications affect the ice formation potential of individual particles. We investigated free tropospheric particles collected at the remote Pico Mountain Observatory at 2225m a.s.l. in the North Atlantic Ocean using multimodal microspectroscopy and chemical imaging techniques. We probed their ice nucleation activity using an ice nucleation stage interfaced with an environmental scanning electron microscope. Retroplume analysis, chemical imaging, and micro-spectroscopy analysis indicated that the size-resolved chemical composition, mixing state, and phase state of the articles with similar aging times but different transport patterns were substantially different. Relative humidity-dependent glass transition temperatures estimated from meteorological conditions were consistent with the observed organic component of the particles' phase. More viscous (solid and semi-solid-like) particles are more ice active in deposition mode at temperature ranging from 205-220 K than those less viscous particles. Finally, this study provides a better understanding of the phase and mixing state of long range transported free tropospheric aerosols and their role in ice cloud formation.

54 ENVIRONMENTAL SCIENCES↗