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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Recovery of lithium and cobalt from waste lithium ion batteries of mobile phone

Graphical abstract: Recovery of valuable metals from scrap batteries of mobile phone. - Highlights: • Recovery of Co and Li from spent LIBs was performed by hydrometallurgical route. • Under the optimum condition, 99.1% of lithium and 70.0% of cobalt were leached. • The mechanism of the dissolution of lithium and cobalt was studied. • Activation energy for lithium and cobalt were found to be 32.4 kJ/mol and 59.81 kJ/mol, respectively. • After metal recovery, residue was washed before disposal to the environment. - Abstract: In view of the stringent environmental regulations, availability of limited natural resources and ever increasing need of alternative energy critical elements, an environmental eco-friendly leaching process is reported for the recovery of lithium and cobalt from the cathode active materials of spent lithium-ion batteries of mobile phones. The experiments were carried out to optimize the process parameters for the recovery of lithium and cobalt by varying the concentration of leachant, pulp density, reductant volume and temperature. Leaching with 2 M sulfuric acid with the addition of 5% H{sub 2}O{sub 2} (v/v) at a pulp density of 100 g/L and 75 °C resulted in the recovery of 99.1% lithium and 70.0% cobalt in 60 min. H{sub 2}O{sub 2} in sulfuric acid solution acts as an effective reducing agent, which enhance the percentage leaching of metals. Leaching kinetics of lithium in sulfuric acid fitted well to the chemical controlled reaction model i.e. 1 − (1 − X){sup 1/3} = k{sub c}t. Leaching kinetics of cobalt fitted well to the model ‘ash diffusion control dense constant sizes spherical particles’ i.e. 1 − 3(1 − X){sup 2/3} + 2(1 − X) = k{sub c}t. Metals could subsequently be separated selectively from the leach liquor by solvent extraction process to produce their salts by crystallization process from the purified solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Prediction of Bi 2 Te 3 -Sb 2 Te 3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Bismuth telluride (Bi 2 Te 3 ) and its alloys with antimony telluride (Sb 2 Te 3 ) have long been considered to be the best room-temperature bulk thermoelectric (TE) materials. In recent decades, proof-of-concept demonstrations on Bi 2 Te 3 -Sb 2 Te 3 nanostructures have shown high TE performance due to reduction in lattice thermal conductivities. Particularly, ultra-low thermal conductivities have been observed in Bi 2 Te 3 -Sb 2 Te 3 1D superlattices, leading to thermoelectric figures of merit (ZT) as high as 2.4. In contrast, very few computational studies have been performed to provide insight into the phonon transport across these nanostructures. In this work, we use non-equilibrium molecular dynamics simulations with previously developed force fields to simulate thermal transport across Bi 2 Te 3 -Sb 2 Te 3 interfaces and superlattices. We first calculate the thermal conductance associated with a Bi 2 Te 3 -Sb 2 Te 3 interface across a temperature range of 200–400 K. Furthermore, the values are also compared with thermal conductances calculated by a modified Landauer transport formalism using phonon transmission coefficients obtained from the diffuse mismatch model. Our results show that inelastic scattering processes contribute to an increase in interfacial thermal conductance at higher temperatures. Finally, we calculate the thermal conductivities of Bi 2 Te 3 -Sb 2 Te 3 superlattices with varying period lengths from 2 to 18 nm. A minimum thermal conductivity of 0.27 W/mK is observed at a period length of 4 nm, which is attributed to the competition between incoherent and coherent phonon transport regimes. In comparison with previous experimental measurements in the literature, our results show good agreement with respect to the range of thermal conductivity values and the period length corresponding to the minimum superlattice thermal conductivity.

42 ENGINEERING↗
DOE OSTI2020

Soil Respiration Response to Rainfall Modulated by Plant Phenology in a Montane Meadow, East River, Colorado, USA

Soil respiration is a primary component of the terrestrial carbon cycle. However, predicting the response of soil respiration to climate change remains a challenge due to the complex interactions between environmental drivers, especially plant phenology, temperature, and soil moisture. In this study, we use a 1-D diffusion-reaction model to calculate depth-resolved CO 2 production rates from soil CO 2 concentrations and surface efflux observations in a subalpine meadow in the East River watershed, CO. Modeled rates are compared to in situ soil temperature and moisture conditions and MODIS satellite enhanced vegetation index (EVI) representing plant phenology across three hydrologically distinct growing seasons from 2016-2018. While soil respiration correlated with temperature on diel timescales (p<0.05), seasonal variability was dominated by soil moisture and plant phenology (p<0.05). We observed significant respiration increases in response to precipitation events; however, magnitude and duration were significantly higher in 2017 than 2016 despite similar wetting characteristics. Based on MODIS EVI, we suggest the respiration response to rainfall is controlled by plant phenology, which in turn reflects the capacity of plants to respond to precipitation via increased photosynthesis and autotrophic respiration, behavior that is not captured in typical soil respiration pulse models. Projected changes in montane climate such as earlier snowmelt and prolonged fore-summer drought may decrease soil respiration fluxes by decreasing the overlap between peak productivity and the summer monsoon. Lastly, we observed significant late-season CO 2 fluxes from the deep sub-soil (>165 cm) that support growing evidence for the importance of sub-soil processes in driving integrated respiration fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Using Radiogenic Noble Gas Nuclides to Identify and Characterize Rock Fracturing

Abstract Fracture‐released radiogenic noble gas nuclides are used to identify locations and constrain the volume of new fracture creation during subsurface detonations. Real‐time, in situ noble gases and reactive gases were monitored using a field‐deployed mass spectrometer and automated sampling system in a multilevel borehole array. Released gases were measured after two different detonations having distinct energy, pressure, and gas volume characteristics. Explosive‐derived gases (N 2 O, CO 2 ) and excess radiogenic 4 He and 40 Ar above atmospheric background are used to identify locations of gas transport and new fracture creation after each detonation. Fracture‐released radiogenic 4 He is used to constrain the volume of newly created fractures with a model of helium release from fracturing. Explosive by‐product gas was observed in multiple locations both near and distal to the shot locations for both detonations. Radiogenic 4 He and 40 Ar release from rock damage was observed in locations near the detonation after the second, more powerful detonation. Observed 4 He response is consistent with a model of diffusive release from newly created fractures. Volume of new fractures estimated from the 4 He release ranges from 1 to 5 m 2 with apertures ranging from 0.1 to 1 m. Our results provide evidence that radiogenic noble gases released during fracture creation can be identified at the field scale in real time and used to identify timing and location of fracture creation during deformation events. This technique could be useful in subsurface science and engineering problems where the location and amount of newly created rock fracturing is of interest including fault rupture, mine safety, subsurface detonation monitoring and reservoir stimulation.

58 GEOSCIENCES↗
DOE OSTI2020

Electron acceleration in laboratory-produced turbulent collisionless shocks

Astrophysical collisionless shocks are among the most powerful particle accelerators in the Universe. Generated by violent interactions of supersonic plasma flows with the interstellar medium, supernova remnant shocks are observed to amplify magnetic fields and accelerate electrons and protons to highly relativistic speeds. In the well-established model of diffusive shock acceleration, relativistic particles are accelerated by repeated shock crossings. However, this requires a separate mechanism that pre-accelerates particles to enable shock crossing. This is known as the ‘injection problem’, which is particularly relevant for electrons, and remains one of the most important puzzles in shock acceleration. In most astrophysical shocks, the details of the shock structure cannot be directly resolved, making it challenging to identify the injection mechanism. In this letter we report results from laser-driven plasma flow experiments, and related simulations, that probe the formation of turbulent collisionless shocks in conditions relevant to young supernova remnants. We show that electrons can be effectively accelerated in a first-order Fermi process by small-scale turbulence produced within the shock transition to relativistic non-thermal energies, helping overcome the injection problem. Our observations provide new insight into electron injection at shocks and open the way for controlled laboratory studies of the physics underlying cosmic accelerators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Structural differences between human and mouse neurons and their implementation in generative AIs

Mouse and human brains have different functions that depend on their neuronal networks. We analyzed nanometer-scale three-dimensional structures of brain tissues of the mouse medial prefrontal cortex and compared them with structures of the human anterior cingulate cortex. The obtained results indicated that mouse neuronal somata are smaller and neurites are thinner than those of human neurons. We implemented these characteristics of mouse neurons in convolutional layers of a generative adversarial network (GAN) and a denoising diffusion implicit model (DDIM), which were then subjected to image generation tasks using photo datasets of cat faces, cheese, human faces, birds, and automobiles. The mouse-mimetic GAN outperformed a standard GAN in the image generation task using the cat faces and cheese photo datasets, but underperformed for human faces and birds. The mouse-mimetic DDIM gave similar results, suggesting that the nature of the datasets affected the results. Analyses of the five datasets indicated differences in their image entropy, which should influence the number of parameters required for image generation. The preferences of the mouse-mimetic AIs coincided with the impressions commonly associated with mice. The relationship between the neuronal network and brain function should be investigated by implementing other biological findings in artificial neural networks.

generative AI↗
DOE OSTI2014

Real-time observation of nanoscale topological transitions in epitaxial PbTe/CdTe heterostructures

The almost completely immiscible PbTe/CdTe heterostructure has recently become a prototype system for self-organized quantum dot formation based on solid-state phase separation. Here, we study by real-time transmission electron microscopy the topological transformations of two-dimensional PbTe-epilayers into, first, a quasi-one-dimensional percolation network and subsequently into zero-dimensional quantum dots. Finally, the dot size distribution coarsens by Ostwald ripening. The whole transformation sequence occurs during all stages in the fully coherent solid state by bulk diffusion. A model based on the numerical solution of the Cahn-Hilliard equation reproduces all relevant morphological and dynamic aspects of the experiments, demonstrating that this standard continuum approach applies to coherent solids down to nanometer dimensions. As the Cahn-Hilliard equation does not depend on atomistic details, the observed morphological transformations are general features of the model. To confirm the topological nature of the observed shape transitions, we developed a parameter-free geometric model. This, together with the Cahn-Hilliard approach, is in qualitative agreement with the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Preliminary investigation of the effects of lower hybrid power on asymmetric behaviors in the scrape-off layer in experimental advanced superconducting tokamak

The striations in front of the lower hybrid (LH) launcher have been observed during LH injection by a visible video camera in the Experimental Advanced Superconducting Tokamak. Edge density at the top of the LH launcher tends to be much larger in reversed magnetic field (B{sub t}) than that in the normal B{sub t}. To study the mechanisms of the observations, the diffusive-convective model is employed. Simulations show that the LH power makes the density in scrape-off layer asymmetric in poloidal direction with five density peaks. The locations of the striations are approximately in agreement with the locations of the density peaks in different directions of B{sub t}. Higher LH power strengths the asymmetry of the density and leads to a bad coupling which is in conflict with the experimental results showing a good coupling with a higher power. Furthermore, an ionization term is introduced into this model and the increase of edge density with LH power can be qualitatively explained. The simulations also show that the density peaks in front of the waveguides become clearer when taking into account gas puffing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Dynamic density functional theory with hydrodynamic interactions and fluctuations

We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic Density Functional Theory (DDFT) [M. Rex and H. Löwen, “Dynamical density functional theory with hydrodynamic interactions and colloids in unstable traps,” Phys. Rev. Lett. 101(14), 148302 (2008)], and, at the same time, it also describes the microscopic fluctuations around the mean behavior. We suggest separating the ideal (non-interacting) contribution from additional corrections due to pairwise interactions. We find that, for an incompressible fluid and in the absence of direct interactions, the mean concentration follows Fick's law just as for uncorrelated walkers. At the same time, the nature of the stochastic terms in fluctuating DDFT is shown to be distinctly different for hydrodynamically-correlated and uncorrelated walkers. This leads to striking differences in the behavior of the fluctuations around Fick's law, even in the absence of pairwise interactions. We connect our own prior work [A. Donev, T. G. Fai, and E. Vanden-Eijnden, “A reversible mesoscopic model of diffusion in liquids: from giant fluctuations to Fick's law,” J. Stat. Mech.: Theory Exp. (2014) P04004] on fluctuating hydrodynamics of diffusion in liquids to the DDFT literature, and demonstrate that the fluid cannot easily be eliminated from consideration if one wants to describe the collective diffusion in colloidal suspensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Near-surface depletion of antimony during the growth of GaAsSb and GaAs/GaAsSb nanowires

The near-surface reduction of the Sb mole fraction during the growth of GaAsSb nanowires (NWs) and GaAs NWs with GaAsSb inserts has been studied using quantitative high-angle annular dark field scanning transmission electron microscopy (STEM). A model for diffusion of Sb in the hexagonal NWs was developed and employed in combination with the quantitative STEM analysis. GaAsSb NWs grown by Ga-assisted molecular beam epitaxy (MBE) and GaAs/GaAsSb NWs grown by Ga- and Au-assisted MBE were investigated. At the high temperatures employed in the NW growth, As-Sb exchange at and outward diffusion of Sb towards the surface take place, resulting in reduction of the Sb concentration at and near the surface in the GaAsSb NWs and the GaAsSb inserts. In GaAsSb NWs, an increasing near-surface depletion of Sb was observed towards the bottom of the NW due to longer exposure to the As beam flux. In GaAsSb inserts, an increasing change in the Sb concentration profile was observed with increasing post-insert axial GaAs growth time, resulting from a combined effect of radial GaAs overgrowth and diffusion of Sb. The effect of growth temperature on the diffusion of Sb in the GaAsSb inserts was identified. The consequences of these findings for growth optimization and the optoelectronic properties of GaAsSb are discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Repetitive formation and decay of current sheets in magnetic loops: An origin of diverse magnetic structures

In this work, evolution of an incompressible, thermally homogeneous, infinitely conducting, viscous magnetofluid is numerically explored as the fluid undergoes repeated events of magnetic reconnection. The initial magnetic field is constructed by a superposition of two linear force-free fields and has similar morphology as the magnetic loops observed in the solar corona. The results are presented for computations with three distinct sets of footpoint geometries. To onset reconnection, we rely on numerical model magnetic diffusivity, in the spirit of implicit large eddy simulation. It is generally expected that in a high Lundquist number fluid, repeated magnetic reconnections are ubiquitous and hence can lead to a host of magnetic structures with considerable observational importance. In particular, the simulations presented here illustrate formations of magnetic islands, rotating magnetic helices and rising flux ropes—depending on the initial footpoint geometry but through the common process of repeated magnetic reconnections. Further, we observe the development of extended current sheets in two case studies, where the footpoint reconnections generate favorable dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Magnetization switching of a metallic nanomagnet via current-induced surface spin-polarization of an underlying topological insulator

We consider a thermally stable, metallic nanoscale ferromagnet (FM) subject to spin-polarized current injection and exchange coupling from the spin-helically locked surface states of a topological insulator (TI) to evaluate possible non-volatile memory applications. We consider parallel transport in the TI and the metallic FM, and focus on the efficiency of magnetization switching as a function of transport between the TI and the FM. Transport is modeled as diffusive in the TI beneath the FM, consistent with the mobility in the TI at room temperature, and in the FM, which essentially serves as a constant potential region albeit spin-dependent except in the low conductivity, diffusive limit. Thus, it can be captured by drift-diffusion simulation, which allows for ready interpretation of the results. We calculate switching time and energy consumed per write operation using self-consistent transport, spin-transfer-torque (STT), and magnetization dynamics calculations. Calculated switching energies and times compare favorably to conventional spin-torque memory schemes for substantial interlayer conductivity. Nevertheless, we find that shunting of current from the TI to a metallic nanomagnet can substantially limit efficiency. Exacerbating the problem, STT from the TI effectively increases the TI resistivity. We show that for optimum performance, the sheet resistivity of the FM layer should be comparable to or larger than that of the TI surface layer. Thus, the effective conductivity of the FM layer becomes a critical design consideration for TI-based non-volatile memory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Low-frequency noise properties in Pt-indium gallium zinc oxide Schottky diodes

The low-frequency noise properties of Pt-indium gallium zinc oxide (IGZO) Schottky diodes at different forward biases are investigated. The IGZO layer and Pt contact were deposited by RF sputtering at room temperature. The diode showed an ideality factor of 1.2 and a barrier height of 0.94 eV. The current noise spectral density exhibited 1/f behavior at low frequencies. The analysis of the current dependency of the noise spectral density revealed that for the as-deposited diode, the noise followed Luo's mobility and diffusivity fluctuation model in the thermionic-emission-limited region and Hooge's empirical theory in the series-resistance-limited region. A low Hooge's constant of 1.4 × 10{sup −9} was found in the space-charge region. In the series-resistance-limited region, the Hooge's constant was 2.2 × 10{sup −5}. After annealing, the diode showed degradation in the electrical performance. The interface-trap-induced noise dominated the noise spectrum. By using the random walk model, the interface-trap density was obtained to be 3.6 × 10{sup 15 }eV{sup −1 }cm{sup −2}. This work provides a quantitative approach to analyze the properties of Pt-IGZO interfacial layers. These low noise properties are a prerequisite to the use of IGZO Schottky diodes in switch elements in memory devices, photosensors, and mixer diodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Mixing model with multi-particle interactions for Lagrangian simulations of turbulent mixing

We report on the numerical study of the mixing volume model (MVM) for molecular diffusion in Lagrangian simulations of turbulent mixing problems. The MVM is based on the multi-particle interaction in a finite volume (mixing volume). A priori test of the MVM, based on the direct numerical simulations of planar jets, is conducted in the turbulent region and the interfacial layer between the turbulent and non-turbulent fluids. The results show that the MVM predicts well the mean effects of the molecular diffusion under various numerical and flow parameters. The number of the mixing particles should be large for predicting a value of the molecular diffusion term positively correlated to the exact value. The size of the mixing volume relative to the Kolmogorov scale η is important in the performance of the MVM. The scalar transfer across the turbulent/non-turbulent interface is well captured by the MVM especially with the small mixing volume. Furthermore, the MVM with multiple mixing particles is tested in the hybrid implicit large-eddy-simulation/Lagrangian-particle-simulation (LES–LPS) of the planar jet with the characteristic length of the mixing volume of O(100η). Despite the large mixing volume, the MVM works well and decays the scalar variance in a rate close to the reference LES. The statistics in the LPS are very robust to the number of the particles used in the simulations and the computational grid size of the LES. Both in the turbulent core region and the intermittent region, the LPS predicts a scalar field well correlated to the LES.

42 ENGINEERING↗
DOE OSTI2019

Linear-scaling ab initio simulations of spin diffusion in rotating solids

We investigated the utility of locally restricting the basis sets involved in low-order correlations in Liouville space (LCL) calculations of spin diffusion. Using well-known classical models of spin diffusion, we describe a rationale for selecting the optimal basis set for such calculations. We then show that the use of these locally restricted basis sets provides the same computational accuracy as the full LCL set while reducing the computational time by several orders of magnitude. Speeding up the calculations also enables us to use higher maximum spin orders and increase the computational accuracy. Here, unlike exact and full LCL calculations, locally restricted LCL calculations scale linearly with the system size and should thus enable the ab initio study of spin diffusion in spin systems containing several thousand spins.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Parallel algorithms for hyperdynamics and local hyperdynamics

Hyperdynamics (HD) is a method for accelerating the timescale of standard molecular dynamics (MD). It can be used for simulations of systems with an energy potential landscape that is a collection of basins, separated by barriers, where transitions between basins are infrequent. HD enables the system to escape from a basin more quickly while enabling a statistically accurate renormalization of the simulation time, thus effectively boosting the timescale of the simulation. In [Kim, Perez, Voter, J Chem Phys, 139:144110, 2013)1, a local version of HD was formulated, which exploits the intrinsic locality characteristic typical of most systems to mitigate the poor scaling properties of standard HD as the system size is increased. In this paper, we discuss how both HD and local HD can be formulated to run efficiently in parallel. We have implemented these ideas in the LAMMPS MD code, which means HD can be used with any interatomic potential LAMMPS supports. Together, these parallel methods allow simulations of any size to achieve the time acceleration offered by HD (which can be orders of magnitude), at a cost 3-5x that of standard MD. As examples, we performed two simulations of a million-atom system to model the diffusion and clustering of Pt adatoms on a large patch of Pt(100) surface for 80 and 160 μs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions

We characterize a concentrated 7.3 m CaCl 2 solution, combining neutron diffraction with chloride isotopic substitution (Cl-NDIS) in null water and molecular dynamics (MD) simulations. We elucidate the solution structure, thermodynamic properties, and extent of ion pairing previously suggested as concentration-dependent and often not observed at lower concentrations. Our Cl-NDIS measurements designate the solvent-shared ion pairing as dominant and the contact ion pairing (CIP) as insignificant even under conditions close to the solubility limit. The MD models parameterized against neutron diffraction with calcium isotopic substitution (Ca-NDIS) overestimate CIP despite successfully reproducing most of the Cl-NDIS signal. This drawback originates from the fact that Ca 2+ –Cl - interactions were primarily “hidden” in the Ca-NDIS signal due to overlapping with Ca 2+ –O w and Ca 2+ –H w contributions to the total scattering. Contrary, MD models with moderate CIP and possessing generally good performance at high concentrations fail to reproduce the NDIS measurements accurately. Therefore, the electronic polarization, introduced in most of the recent MD models via scaling ionic charges, resolves some but not all parameterization drawbacks. We conclude that despite improving the quality of MD models “on average,” the question “which model is the best” has not been answered but replaced by the question “which model is better for a given research.” An overall “good” model can still be inappropriate or, in some instances, “bad” and, unfortunately, produce erroneous results. Additionally, the accurate interpretation of several NDIS datasets, complemented by MD simulations, can prevent such mistakes and help identify the strengths, weaknesses, and convenient applications for corresponding computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗