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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Impurity induced confinement effects in size-separated Mn-doped CsPbCl 3 nanocrystals

Beyond quantum confinement, impurity doping of semiconductor nanocrystals (NCs) offers a degree of control over their optical and electronic properties, which are of interest for potential applications. Manganese (Mn)-doped CsPbCl 3 NCs, for example, show synergistic effects in the visible, with large enhancements in both blue (exciton) and red (dopant) emission over a narrow range of dopant concentration. Although Mn concentration is the primary parameter, NC size offers an additional degree of control over the number of dopants per NC. Size-resolved CsPbCl 3 NCs prepared in the limit of strong Mn doping highlight the emergence of defective NCs with deviations from anticipated confinement trends. In conclusion, the transition correlates with a redshift and increase in the amplitude of dopant emission, and we discuss these observations in the context of atomistic simulations of Ruddlesden-Popper defects in CsPbCl 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-Scale Tracking of Topological Defect Motion and Incommensurate Charge Order Melting

Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural distortions. Incommensurate charge order is readily stabilized in manganese oxides, where it is associated with anomalous electronic and magnetic properties, but its nanoscale structural inhomogeneity complicates precise characterization and understanding of its relationship with competing phases. Leveraging atomic-resolution variable-temperature cryogenic scanning transmission electron microscopy, we characterize the thermal evolution of charge order as it transforms from its ground state in a model manganite system. We find that mobile networks of discommensurations and dislocations generate phase inhomogeneity and induce global incommensurability in an otherwise lattice-locked modulation. Driving the order to melt at high temperatures, the discommensuration density grows, and regions of order locally decouple from the lattice periodicity. Published by the American Physical Society 2025

Schnitzer, Noah (ORCID:0000000210421146)↗
DOE OSTI2022

Effects of magnetic and non-magnetic doping on the vortex lattice in MgB 2

Using small-angle neutron scattering we have studied the vortex lattice in superconducting MgB 2 , doped with either manganese or carbon to achieve a similar suppression of the critical temperature. Measurements were performed with the magnetic field applied along the c-axis, where the vortex lattice in pure MgB 2 is known to undergo a field-and temperature-driven 30° rotation transition. For Mn-doping, the vortex lat- tice phase diagram remains qualitatively similar to that of pure MgB 2 , indicating only a modest effect on the vortex-vortex interaction. In contrast, the vortex lattice rotation transition is completely suppressed in the C-doped case, likely due to a change in the electronic structure which affects the two-band/two-gap nature of superconductivity in MgB 2 . The vortex lattice longitudinal correlation length shows the opposite behavior, remaining roughly unchanged between pure and C-doped MgB 2 while it is significantly reduced in the Mn-doped case. However, the extensive vortex lattice metastability and related activated behavior, observed in conjunction with the vortex lattice transition in pure MgB 2 , is also seen in the Mn doped sample. This shows that the vortex lattice disordering is not associated with a substantially increased vortex pinning.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dispersive X-ray absorption spectroscopy using independent grazing-incidence focusing and convexly bent Bragg-crystal dispersing optics

We present a modular instrument for dispersive X-ray absorption spectroscopy (DXAS) developed for the Advanced Spectroscopy Beamline at Sector 25 of the Advanced Photon Source. The setup employs a double-multilayer monochromator to provide X-rays with a broad energy bandwidth, Kirkpatrick–Baez mirrors for focusing, a convexly bent Bragg-crystal polychromator for energy dispersion, and a pixel-array detector to resolve all X-ray energies and collect their intensity simultaneously, thereby enabling acquisition of a full X-ray absorption spectrum in a single shot. The use of separate optics for X-ray focusing and energy dispersion provides high spatial resolution and avoids chromatic aberrations inherent in focusing bent-crystal optics, and a modular design makes implementation of the technique at other beamlines possible without requiring modifications to the upstream beamline configurations. Theoretical calculations are performed to determine optimal instrument operating parameters and demonstrate that an energy resolution better than the K-edge core-hole lifetime broadening can be maintained while providing a sufficient bandwidth for X-ray absorption near-edge structure spectroscopy through the full operating range of 5–11 keV. Additionally, instrument design, data analysis methods, and initial DXAS results on lithium–manganese–nickel oxide laminates are presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Metalloprotein catalysis: structural and mechanistic insights into oxidoreductases from neutron protein crystallography

Metalloproteins catalyze a range of reactions, with enhanced chemical functionality due to their metal cofactor. The reaction mechanisms of metalloproteins have been experimentally characterized by spectroscopy, macromolecular crystallography and cryo-electron microscopy. An important caveat in structural studies of metalloproteins remains the artefacts that can be introduced by radiation damage. Photoreduction, radiolysis and ionization deriving from the electromagnetic beam used to probe the structure complicate structural and mechanistic interpretation. Neutron protein diffraction remains the only structural probe that leaves protein samples devoid of radiation damage, even when data are collected at room temperature. Additionally, neutron protein crystallography provides information on the positions of light atoms such as hydrogen and deuterium, allowing the characterization of protonation states and hydrogen-bonding networks. Neutron protein crystallography has further been used in conjunction with experimental and computational techniques to gain insight into the structures and reaction mechanisms of several transition-state metal oxidoreductases with iron, copper and manganese cofactors. Here, the contribution of neutron protein crystallography towards elucidating the reaction mechanism of metalloproteins is reviewed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Active Reconditioning of Retired Lithium-ion Battery Packs from Electric Vehicles for Second Life Applications

Utilizing the remaining capacity in retired lithium-ion (Li-ion) batteries from electric vehicles (EVs) for second-life applications has shown economic and environmental benefits. However, achieving homogeneity among the capacities of cells before their second life is critical to exploit the benefits. This article proposes a new active reconditioning approach with the potential to make short-term reconditioning of batteries before second life feasible. A control objective map determines each cell's state-of-charge (SOC) operating window based on its capacity relative to other cells. The SOC reference translates into distinct differential currents through the cells, wherein the higher-capacity cells undergo more frequent and deep charge and discharge cycles than their lower-capacity counterparts. The proposed solution achieves capacity homogeneity within the battery pack with low reconditioning time and minimal fade in the overall pack capacity. The feasibility of the reconditioning approach under varying load and environmental conditions is assessed through simulations, encompassing factors such as the number of cycles per day, depth-of-discharge, battery pack temperature, and cell resting time at different SOCs. Furthermore, the simulation model employs a battery pack with sixteen series-connected 75 Ah Kokam lithium nickel manganese cobalt oxide (NMC) cells with a 3.6% initial capacity imbalance. A reconditioning time of 1.3 months is achieved with a final capacity imbalance of 0.1% and an overall capacity fade of 0.005%, thereby confirming the viability of the reconditioning process. Moreover, experimental validation using eight retired battery cells from a Nissan Leaf demonstrates a substantial decrease in the capacity imbalance of cells from 9.4% to 2.15% within 78 days, effectively affirming the efficacy of the proposed reconditioning scheme.

25 ENERGY STORAGE↗
DOE OSTI2020

Mesoscale Effects of Composition and Calendering in Lithium-Ion Battery Composite Electrodes

Macrohomogeneous battery models are widely used to predict battery performance, necessarily relying on effective electrode properties, such as specific surface area, tortuosity, and electrical conductivity. While these properties are typically estimated using ideal effective medium theories, in practice they exhibit highly non-ideal behaviors arising from their complex mesostructures. In this paper, we computationally reconstruct electrodes from X-ray computed tomography of 16 nickel–manganese–cobalt-oxide electrodes, manufactured using various material recipes and calendering pressures. Due to imaging limitations, a synthetic conductive binder domain (CBD) consisting of binder and conductive carbon is added to the reconstructions using a binder bridge algorithm. Reconstructed particle surface areas are significantly smaller than standard approximations predicted, as the majority of the particle surface area is covered by CBD, affecting electrochemical reaction availability. Finite element effective property simulations are performed on 320 large electrode subdomains to analyze trends and heterogeneity across the electrodes. Significant anisotropy of up to 27% in tortuosity and 47% in effective conductivity is observed. Electrical conductivity increases up to 7.5× with particle lithiation. We compare the results to traditional Bruggeman approximations and offer improved alternatives for use in cell-scale modeling, with Bruggeman exponents ranging from 1.62 to 1.72 rather than the theoretical value of 1.5. We also conclude that the CBD phase alone, rather than the entire solid phase, should be used to estimate effective electronic conductivity. This study provides insight into mesoscale transport phenomena and results in improved effective property approximations founded on realistic, image-based morphologies.

25 ENERGY STORAGE↗
DOE OSTI2022

A Simplified Numerical Approach to Characterize the Thermal Response of a Moving Bed Solar Reactor

Abstract Concentrated solar thermochemical storage in the form of a zero-emission fuel is a promising option to produce long-duration energy storage. Solar fuel is produced using a cavity reactor that captures concentrated solar radiation from a solar field of heliostats. In this paper, heat transfer model of a tubular plug-flow reactor designed and manufactured for a solar fuel production is presented. Experimental data collected from a fixed bed tubular reactor testing are used for model comparison. The system consists of an externally heated tube with counter-current flowing gas and moving solid particles as the heated media. The proposed model simulates the dynamic behavior of temperature profiles of the tube wall, gas, and particles under various gas flowrates and residence times. The heat transfer between gas–wall, solid particle–wall, and gas–solid particle is numerically studied. The model results are compared with the results of experiments done using a 4 kW furnace with a 150 mm heating zone surrounding a horizontal alumina tube (reactor) with 50.8 mm outer diameter and thickness of 3.175 mm. Solid fixed particles of magnesium manganese oxide (MgMn2O4) with the size of 1 mm are packed within the length of 250 mm at the center of the tube length. Simulation results are assessed with respect to fixed bed experimental data for four different gas flowrates, namely, 5, 10, 15, and 20 standard liters per minute of air, and furnace temperatures in the range of 200–1200 °C. The simulation results showed good agreement with maximum steady state error that is less than 6% of those obtained from the experiments for all runs. The proposed model can be implemented as a low-order physical model for the control of temperature inside plug-flow reactors for thermochemical energy storage applications.

Engineering↗
DOE OSTI2023

Experimental Performance of a Nonlinear Control Strategy to Regulate Temperature of a High-Temperature Solar Reactor

Abstract Despite the significant potential of solar thermochemical process technology for storing solar energy as solid-state solar fuel, several challenges have made its industrial application difficult. It is important to note that solar energy has a transient nature that causes instability and reduces process efficiency. Therefore, it is crucial to implement a robust control system to regulate the process temperature and tackle the shortage of incoming solar energy during cloudy weather. In our previous works, different model-based control strategies were developed namely a proportional integral derivative controller (PID) with gain scheduling and adaptive model predictive control (MPC). These methods were tested numerically to regulate the temperature inside a high-temperature tubular solar reactor. In this work, the proposed control strategies were experimentally tested under various operation conditions. The controllers were challenged to track different setpoints (500 °C, 1000 °C, and 1450 °C) with different amounts of gas/particle flowrates. Additionally, the flow controller was tested to regulate the reactor temperature under a cloudy weather scenario. The ultimate goal was to produce 5 kg of reduced solar fuel magnesium manganese oxide (MgMn2O4) successfully, and the controllers were able to track the required process temperature and reject disturbances despite the system's strong nonlinearity. The experimental results showed a maximum error in the temperature setpoint of less than 0.5% (6 °C), and the MPC controller demonstrated superior performance in reducing the control effort and rejecting disturbances.

Energy & Fuels↗
DOE OSTI2026

A dual membrane-adsorption evaporator for solar-powered lithium extraction from complex brines

A reliable supply of lithium is required to meet the increased demand for batteries over the coming decades. In this work, we demonstrated the potential to effectively extract lithium from brines by coupling solar-powered evaporation, adsorption, and membrane technologies together. We first synthesized a three-dimensional adsorptive evaporator by coating a lithium manganese oxide material onto a cotton stick using an easily scalable, one-step method. An osmotic membrane was then installed at the root of the evaporator to enhance the lithium to magnesium selectivity, prevent scaling caused by divalent cations, and thus further increase the water evaporation flux. The operation of the dual membrane-adsorption evaporator is entirely driven by osmosis and capillary force, demanding no extra energy input. The integration of the osmotic membrane was found to increase the lithium to magnesium selectivity over 10-fold to higher than 40. The dual process also produced high lithium to calcium selectivity and proved to sustain long-term stability by self-managing its internal osmotic pressure. Last, a test was done in three simulated brine solutions with varied brine chemistry and the evaporation rate stayed high and consistent throughout the long-term test. This illustrates that this technology can be used in varied brine solutions throughout the world providing efficient lithium capture and separation from competing divalent cations.

Eskafi, Aydin F. [University of California, Berkel↗
DOE OSTI2020

Making ultrastrong steel tough by grain-boundary delamination

Developing ultrahigh-strength steels that are ductile, fracture resistant, and cost effective would be attractive for a variety of structural applications. We show that improved fracture resistance in a steel with an ultrahigh yield strength of nearly 2 gigapascals can be achieved by activating delamination toughening coupled with transformation-induced plasticity. Delamination toughening associated with intensive but controlled cracking at manganese-enriched prior-austenite grain boundaries normal to the primary fracture surface dramatically improves the overall fracture resistance. As a result, fracture under plane-strain conditions is automatically transformed into a series of fracture processes in “parallel” plane-stress conditions through the thickness. The present “high-strength induced multidelamination” strategy offers a different pathway to develop engineering materials with ultrahigh strength and superior toughness at economical materials cost.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic-scale visualization of topological spin textures in the chiral magnet MnGe

Peeking into magnetic textures Topological spin textures hold promise as robust carriers of information and have been observed in bulk materials with a specific crystal structure. One of these materials, manganese germanide (MnGe), exhibits unusual textures in bulk form. Repicky et al . used spin-polarized scanning tunneling microscopy to study surface magnetism in thin films of MnGe. Achieving high spatial resolution, the researchers observed stripe-like features consistent with a helical state. In regions where the film was slightly curved due to strain, the intersection of domain walls led to characteristic closed patterns that could be manipulated with current/voltage pulses. —JS

Science & Technology - Other Topics↗
DOE OSTI2022

Topological magnon band structure of emergent Landau levels in a skyrmion lattice

We report the motion of a spin excitation across topologically nontrivial magnetic order exhibits a deflection that is analogous to the effect of the Lorentz force on an electrically charged particle in an orbital magnetic field. We used polarized inelastic neutron scattering to investigate the propagation of magnons (i.e., bosonic collective spin excitations) in a lattice of skyrmion tubes in manganese silicide. For wave vectors perpendicular to the skyrmion tubes, the magnon spectra are consistent with the formation of finely spaced emergent Landau levels that are characteristic of the fictitious magnetic field used to account for the nontrivial topological winding of the skyrmion lattice. This provides evidence of a topological magnon band structure in reciprocal space, which is borne out of the nontrivial real-space topology of a magnetic order.

36 MATERIALS SCIENCE↗
DOE OSTI2023

La- and Mn-doped cobalt spinel oxygen evolution catalyst for proton exchange membrane electrolysis

Discovery of earth-abundant electrocatalysts to replace iridium for the oxygen evolution reaction (OER) in a proton exchange membrane water electrolyzer (PEMWE) represents a critical step in reducing the cost for green hydrogen production. Here we report a nanofibrous cobalt spinel catalyst codoped with lanthanum (La) and manganese (Mn) prepared from a zeolitic imidazolate framework embedded in electrospun polymer fiber. The catalyst demonstrated a low overpotential of 353 millivolts at 10 milliamperes per square centimeter and a low degradation for OER over 360 hours in acidic electrolyte. A PEMWE containing this catalyst at the anode demonstrated a current density of 2000 milliamperes per square centimeter at 2.47 volts (Nafion 115 membrane) or 4000 milliamperes per square centimeter at 3.00 volts (Nafion 212 membrane) and low degradation in an accelerated stress test.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Biogenic-to-lithogenic handoff of particulate Zn affects the Zn cycle in the Southern Ocean

Zinc (Zn) is vital to marine organisms. Its active uptake by phytoplankton results in a substantial depletion of dissolved Zn, and Zn bound to particulate organic matter replenishes dissolved Zn in the ocean through remineralization. However, we found that particulate Zn changes from Zn bound to phosphoryls in cells to recalcitrant inorganic pools that include biogenic silica, clays, and iron, manganese, and aluminum oxides in the Southern Ocean water column. The abundances of inorganic pools increase with depth and are the only phases preserved in sediments. Changes in the particulate-Zn speciation influence Zn bioavailability and explain the decoupling of Zn and phosphorus and the correlation of Zn and silicon in the water column. Here, these findings reveal a new dimension to the ocean Zn cycle, implicating an underappreciated role of inorganic Zn particles and their impact on biological productivity.

Duan, J.↗
DOE OSTI2022

Watson-Crick Base-Pairing Requirements for ssDNA Recognition and Processing in Replication-Initiating HUH Endonucleases

Replication-initiating HUH endonucleases (Reps) are sequence-specific nucleases that cleave and rejoin single-stranded DNA (ssDNA) during rolling-circle replication. These functions are mediated by covalent linkage of the Rep to its substrate post cleavage. Here, we describe the structures of the endonuclease domain from the Muscovy duck circovirus Rep in complex with its cognate ssDNA 10-mer with and without manganese in the active site. Structural and functional analyses demonstrate that divalent cations play both catalytic and structural roles in Reps by polarizing and positioning their substrate. Further structural comparisons highlight the importance of an intramolecular substrate Watson-Crick (WC) base pairing between the -4 and +1 positions. Subsequent kinetic and functional analyses demonstrate a functional dependency on WC base pairing between these positions regardless of the pair’s identity (i.e., A·T, T·A, G·C, or C·G), highlighting a structural specificity for substrate interaction. Finally, considering how well WC swaps were tolerated in vitro, we sought to determine to what extent the canonical -4T·+1A pairing is conserved in circular Rep-encoding single-stranded DNA viruses and found evidence of noncanonical pairings in a minority of these genomes. Altogether, our data suggest that substrate intramolecular WC base pairing is a universal requirement for separation and reunion of ssDNA in Reps.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fungal elemental profiling unleashed through rapid laser-induced breakdown spectroscopy (LIBS)

ABSTRACT Elemental profiling of fungal species as a phenotyping tool is an understudied topic and is typically performed to examine plant tissue or non-biological materials. Traditional analytical techniques such as inductively coupled plasma–optical emission spectroscopy (ICP-OES) and inductively coupled plasma–mass spectrometry (ICP-MS) have been used to identify elemental profiles of fungi; however, these techniques can be cumbersome due to the difficulty of preparing samples. Additionally, the instruments used for these techniques can be expensive to procure and operate. Laser-induced breakdown spectroscopy (LIBS) is an alternative elemental analytical technique—one that is sensitive across the periodic table, easy to use on various sample types, and is cost-effective in both procurement and operation. LIBS has not been used on axenic filamentous fungal isolates grown in substrate media. In this work, as a proof of concept, we used LIBS on two genetically distinct fungal species grown on a nutrient-rich and nutrient-poor substrate media to determine whether robust elemental profiles can be detected and whether differences between the fungal isolates can be identified. Our results demonstrate a distinct correlation between fungal species and their elemental profile, regardless of the substrate media, as the same strains shared a similar uptake of carbon, zinc, phosphorus, manganese, and magnesium, which could play a vital role in their survival and propagation. Independently, each fungal species exhibited a unique elemental profile. This work demonstrates a unique and valuable approach to rapidly phenotype fungi through optical spectroscopy, and this approach can be critical in understanding these fungi's behavior and interactions with the environment. IMPORTANCE Historically, ionomics, the elemental profiling of an organism or materials, has been used to understand the elemental composition in waste materials to identify and recycle heavy metals or rare earth elements, identify the soil composition in space exploration on the moon or Mars, or understand human disorders or disease. To our knowledge, ionomic profiling of microbes, particularly fungi, has not been investigated to answer applied and fundamental biological questions. The reason is that current ionomic analytical techniques can be laborious in sample preparation, fail to measure all potential elements accurately, are cost-prohibitive, or provide inconsistent results across replications. In our previous efforts, we explored whether laser-induced breakdown spectroscopy (LIBS) could be used in determining the elemental profiles of poplar tissue, which was successful. In this proof-of-concept endeavor, we undertook a transdisciplinary effort between applied and fundamental mycology and elemental analytical techniques to address the biological question of how LIBS can used for fungi grown axenically in a nutrient-rich and nutrient-poor environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Electron Transfer Beyond the Outer Membrane: Putting Electrons to Rest

Extracellular electron transfer (EET) is the physiological process that enables the reduction or oxidation of molecules and minerals beyond the surface of a microbial cell. The first bacteria characterized with this capability were Shewanella and Geobacter, both reported to couple their growth to the reduction of iron or manganese oxide minerals located extracellularly. A key difference between EET and nearly every other respiratory activity on Earth is the need to transfer electrons beyond the cell membrane. The past decade has resolved how well-conserved strategies conduct electrons from the inner membrane to the outer surface. However, recent data suggest a much wider and less well understood collection of mechanisms enabling electron transfer to distant acceptors. This review reflects the current state of knowledge from Shewanella and Geobacter, specifically focusing on transfer across the outer membrane and beyond—an activity that enables reduction of highly variable minerals, electrodes, and even other organisms.

59 BASIC BIOLOGICAL SCIENCES↗