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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Interference evidence for Rashba-type spin splitting on a semimetallic WT e 2 surface

Here, semimetallic tungsten ditelluride displays an extremely large nonsaturating magnetoresistance, which is thought to arise from the perfect n–p charge compensation with low carrier densities in WTe 2 . We find a strong Rashba spin-orbit effect in density functional calculations due to the noncentrosymmetric structure. This lifts twofold spin degeneracy of the bands. A prominent umklapp interference pattern is observed by our scanning tunneling microscopic measurements at 4.2 K, which differs distinctly from the surface atomic structure demonstrated at 77 K. The energy dependence of umklapp interference shows a strong correspondence with densities of states integrated from ARPES measurement, manifesting a fact that the bands are spin-split on the opposite sides of Γ. Spectroscopic survey reveals the electron/hole asymmetry changes alternately with lateral locations along the b axis, providing a microscopic picture for double-carrier transport of semimetallic WTe 2 . The conclusion is further supported by our ARPES results and Shubnikov–de Haas (SdH) oscillations measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Charge Transfer Dissociation (CTD) Mass Spectrometry of Peptide Cations: Study of Charge State Effects and Side-Chain Losses

1+, 2+, and 3+ precursors of substance P and bradykinin were subjected to helium cation irradiation in a 3D ion trap mass spectrometer. Charge exchange with the helium cations produces a variety of fragment ions, the number and type of which are dependent on the charge state of the precursor ions. For 1+ peptide precursors, fragmentation is generally restricted to C−CO backbone bonds (a and x ions), whereas for 2+ and 3+ peptide precursors, all three backbone bonds (C−CO, C−N, and N−Cα) are cleaved. The type of backbone bond cleavage is indicative of possible dissociation channels involved in CTD process, including high-energy, kinetic-based, and ETD-like pathways. In addition to backbone cleavages, amino acid side-chain cleavages are observed in CTD, which are consistent with other high-energy and radical-mediated techniques. The unique dissociation pattern and supplementary information available from side-chain cleavages make CTD a potentially useful activation method for the structural study of gas-phase biomolecules. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Green-Solvent Processed Blade-Coating Organic Solar Cells with an Efficiency Approaching 19% Enabled by Alkyl-Tailored Acceptors

Power-conversion-efficiencies (PCEs) of organic solar cells (OSCs) in laboratory, normally processed by spin-coating technology with toxic halogenated solvents, have reached over 19%. However, there is usually a marked PCE drop when the blade-coating and/or green-solvents toward large-scale printing are used instead, which hampers the practical development of OSCs. Here, a new series of N-alkyl-tailored small molecule acceptors named YR-SeNF with a same molecular main backbone are developed by combining selenium-fused central-core and naphthalene-fused end-group. Thanks to the N-alkyl engineering, NIR-absorbing YR-SeNF series show different crystallinity, packing patterns, and miscibility with polymeric donor. The studies exhibit that the molecular packing, crystallinity, and vertical distribution of active layer morphologies are well optimized by introducing newly designed guest acceptor associated with tailored N-alkyl chains, providing the improved charge transfer dynamics and stability for the PM6:L8-BO:YR-SeNF-based OSCs. As a result, a record-high PCE approaching 19% is achieved in the blade-coating OSCs fabricated from a green-solvent o-xylene with high-boiling point. Notably, ternary OSCs offer robust operating stability under maximum-power-point tracking and well-keep > 80% of the initial PCEs for even over 400 h. Our alkyl-tailored guest acceptor strategy provides a unique approach to develop green-solvent and blade-coating processed high-efficiency and operating stable OSCs, which paves a way for industrial development.

14 SOLAR ENERGY↗
DOE OSTI2021

Evolution of microstructures in radiation fields using a coupled binary-collision Monte Carlo phase field approach

The simulation of radiation effects in materials broadly falls into two categories. At short time and length scales lies the modeling of primary radiation damage, such as point defect creation, energy deposition, and ballistic mixing. This is followed by the modeling at longer time scales of thermally activated microstructure evolution and defect reactions, such as recombination, clustering, and coarsening. The binary collision Monte Carlo method is an established, numerically efficient method for the computation of primary radiation damage. Conversely, the phase field method is a state of the art method for microstructure evolution on longer time and length scales. Here we present a concurrent coupling of these two methods, overcoming the difference between the discrete object Monte Carlo paradigm for primary radiation damage and the continuum field variable approach for microstructure evolution. The coupling is bidirectional, in which the microstructure evolution in the MOOSE finite element frame- work provides the spatial scattering data set for the charged particle trans- port and receives point defect, mass transport, and heat source terms from the simulated collision cascades that contribute to the field variable evolution. The concurrent coupling scheme is implemented in the code Magpie and demonstrated by investigating patterning for a model irradiated immiscible binary alloy. The results from the coupled binary collision Monte Carlo/phase field simulations reproduce the results of analytical models for phase separation, phase mixing, and patterning, supporting the approach and indicating its utility for modeling real materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Cohesive phase-field chemo-mechanical simulations of inter- and trans- granular fractures in polycrystalline NMC cathodes via image-based 3D reconstruction

The optimal design and durable utilization of lithium-ion batteries necessitates an objective modeling approach to understand fracture and failure mechanisms. This paper presents a comprehensive chemo-mechanical modeling study focused on elucidating fracture-induced damage and degradation phenomena in the polycrystalline Li $\mathcal{x}$ Ni 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) cathode. An innovative approach that utilizes image-based reconstructed 3D geometry as finite element (FE) mesh input is employed to enhance the precision in capturing the convoluted architecture and morphological features. For accurately representing the intricate crack configurations within the polycrystalline system, we adopted the cohesive phase-field fracture (CPF) model. Through the integration of advanced image-based geometry reconstruction technique and the promising CPF modeling approach, lithium (de)intercalation induced crack evolution (e.g., nucleation, propagation, branching and diverse modes including inter-/trans-(intra-) granular patterns) and the resulting chemical degradation can be precisely captured, which is also compared and validated with numerical predictions using a continuum damage model. In particular, this model predicts fracture induced degradation under varying fracture properties of grain boundaries and charging rates; the conclusion that NMC particles comprised of larger grains are predicted to have less degradation than those with smaller grains can also be drawn. This comprehensive analysis provides valuable insights into the fracture and degradation within polycrystalline NMC cathodes.

25 ENERGY STORAGE↗
DOE OSTI2018

Emergence of traveling waves in linear arrays of electromechanical oscillators

Abstract Traveling waves of mechanical actuation provide a versatile strategy for locomotion and transport in both natural and engineered systems across many scales. These rhythmic motor patterns are often orchestrated by systems of coupled oscillators such as beating cilia or firing neurons. Here, we show that similar motions can be realized within linear arrays of conductive particles that oscillate between biased electrodes through cycles of contact charging and electrostatic actuation. The repulsive interactions among the particles along with spatial gradients in their natural frequencies lead to phase-locked states characterized by gradients in the oscillation phase. The frequency and wavelength of these traveling waves can be specified independently by varying the applied voltage and the electrode separation. We demonstrate how traveling wave synchronization can enable the directed transport of material cargo. Our results suggest that simple energy inputs can coordinate complex motions with opportunities for soft robotics and colloidal machines.

Dou, Yong (ORCID:000000030197669X)↗
DOE OSTI2013

Investigation of various energy deposition kernel refinements for the convolution/superposition method

Purpose: Several simplifications used in clinical implementations of the convolution/superposition (C/S) method, specifically, density scaling of water kernels for heterogeneous media and use of a single polyenergetic kernel, lead to dose calculation inaccuracies. Although these weaknesses of the C/S method are known, it is not well known which of these simplifications has the largest effect on dose calculation accuracy in clinical situations. The purpose of this study was to generate and characterize high-resolution, polyenergetic, and material-specific energy deposition kernels (EDKs), as well as to investigate the dosimetric impact of implementing spatially variant polyenergetic and material-specific kernels in a collapsed cone C/S algorithm.Methods: High-resolution, monoenergetic water EDKs and various material-specific EDKs were simulated using the EGSnrc Monte Carlo code. Polyenergetic kernels, reflecting the primary spectrum of a clinical 6 MV photon beam at different locations in a water phantom, were calculated for different depths, field sizes, and off-axis distances. To investigate the dosimetric impact of implementing spatially variant polyenergetic kernels, depth dose curves in water were calculated using two different implementations of the collapsed cone C/S method. The first method uses a single polyenergetic kernel, while the second method fully takes into account spectral changes in the convolution calculation. To investigate the dosimetric impact of implementing material-specific kernels, depth dose curves were calculated for a simplified titanium implant geometry using both a traditional C/S implementation that performs density scaling of water kernels and a novel implementation using material-specific kernels.Results: For our high-resolution kernels, we found good agreement with the Mackie et al. kernels, with some differences near the interaction site for low photon energies (<500 keV). For our spatially variant polyenergetic kernels, we found that depth was the most dominant factor affecting the pattern of energy deposition; however, the effects of field size and off-axis distance were not negligible. For the material-specific kernels, we found that as the density of the material increased, more energy was deposited laterally by charged particles, as opposed to in the forward direction. Thus, density scaling of water kernels becomes a worse approximation as the density and the effective atomic number of the material differ more from water. Implementation of spatially variant, polyenergetic kernels increased the percent depth dose value at 25 cm depth by 2.1%–5.8% depending on the field size, while implementation of titanium kernels gave 4.9% higher dose upstream of the metal cavity (i.e., higher backscatter dose) and 8.2% lower dose downstream of the cavity.Conclusions: Of the various kernel refinements investigated, inclusion of depth-dependent and metal-specific kernels into the C/S method has the greatest potential to improve dose calculation accuracy. Implementation of spatially variant polyenergetic kernels resulted in a harder depth dose curve and thus has the potential to affect beam modeling parameters obtained in the commissioning process. For metal implants, the C/S algorithms generally underestimate the dose upstream and overestimate the dose downstream of the implant. Implementation of a metal-specific kernel mitigated both of these errors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

The effect of spontaneous polarization on two-dimensional elasticity of smectic liquid crystals

The influence of polarity on orientational elasticity and on structures formed in the director field is studied in free-standing smectic films. Periodic stripe patterns and 2{pi}-walls in a magnetic field are investigated. Measurements are performed on a nonpolar racemic mixture, on an optically pure ferroelectric compound, and in mixtures with different concentrations of the chiral isomers of opposite signs. The structure of periodic stripes changes drastically with the polarity of the film. The ratio of the bend K{sub B} and splay K{sub S} elastic constants for smectic films is determined as a function of polarization from the structure of periodic stripe patterns and 2{pi}-walls. We find that the elastic anisotropy K{sub B}/K{sub S} increases essentially with increasing the polarity of the film. Changes of the elasticity and the structure of periodic stripes are explained by polarization charge effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Theory of electrohydrodynamic instabilities in electrolytic cells

The paper develops the theory of the hydrodynamic stability of an electrolytic cell as a function of the imposed electric current. A new electrohydrodynamic instability is encountered when the current is forced to exceed the Nernst limit. The convection is driven by the volume force exerted by the electric field on space charges in the electrolyte. This intrinsic instability is found to be easily masked by extrinsic convection sources such as gravity or stirring. A linear stability analysis is performed and a dimensionless number Le is derived whose value determines the convection pattern.

Bruinsma, R.↗
DOE OSTI2024

Increasing Electric Vehicle Adoption Among Disadvantaged Populations: A Case Study in LA

In the shift towards 100% carbon-free energy, ensuring equitable access to clean energy benefits is crucial. The adoption of electric vehicles (EVs), particularly in the personal light-duty vehicle segment, has gained traction, driven by various incentives at the federal, state, and local levels. However, disadvantaged populations face unique challenges in embracing EVs. This paper, using Los Angeles as a case study, explores EV adoption patterns among disadvantaged population groups in both a business-as-usual scenario and an equity scenario. Modeling reveals that by 2035, over half of EV owners will be from low- to middle income backgrounds with limited access to home charging. Strategies such as increasing incentives for used EV purchase from $2500 to $4000, targeted for disadvantaged communities, can boost EV adoption among low-middle income groups by 2%, while providing a $300 annual voucher to households using public charging can further facilitate equitable EV adoption.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2015

Interface and thickness dependent domain switching and stability in Mg doped lithium niobate

Controlling ferroelectric switching in Mg doped lithium niobate (Mg:LN) is of fundamental importance for optical device and domain wall electronics applications that require precise domain patterns. Stable ferroelectric switching has been previously observed in undoped LN layers above proton exchanged (PE) phases that exhibit reduced polarization, whereas PE layers have been found to inhibit lateral domain growth. Here, Mg doping, which is known to significantly alter ferroelectric switching properties including coercive field and switching currents, is shown to inhibit domain nucleation and stability in Mg:LN above buried PE phases that allow for precise ferroelectric patterning via domain growth control. Furthermore, piezoresponse force microscopy (PFM) and switching spectroscopy PFM reveal that the voltage at which polarization switches from the “up” to the “down” state increases with increasing thickness in pure Mg:LN, whereas the voltage required for stable back switching to the original “up” state does not exhibit this thickness dependence. This behavior is consistent with the presence of an internal frozen defect field. The inhibition of domain nucleation above PE interfaces, observed in this study, is a phenomenon that occurs in Mg:LN but not in undoped samples and is mainly ascribed to a remaining frozen polarization in the PE phase that opposes polarization reversal. This reduced frozen depolarization field in the PE phase also influences the depolarization field of the Mg:LN layer above due to the presence of uncompensated polarization charge at the PE-Mg:LN boundary. These alterations in internal electric fields within the sample cause long-range lattice distortions in Mg:LN via electromechanical coupling, which were corroborated with complimentary Raman measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Currents between tethered electrodes in a magnetized laboratory plasma

Laboratory experiments on important plasma physics issues of electrodynamic tethers were performed. These included current propagation, formation of wave wings, limits of current collection, nonlinear effects and instabilities, charging phenomena, and characteristics of transmission lines in plasmas. The experiments were conducted in a large afterglow plasma. The current system was established with a small electron-emitting hot cathode tethered to an electron-collecting anode, both movable across the magnetic field and energized by potential difference up to V approx.=100 T(sub e). The total current density in space and time was obtained from complete measurements of the perturbed magnetic field. The fast spacecraft motion was reproduced in the laboratory by moving the tethered electrodes in small increments, applying delayed current pulses, and reconstructing the net field by a linear superposition of locally emitted wavelets. With this technique, the small-amplitude dc current pattern is shown to form whistler wings at each electrode instead of the generally accepted Alfven wings. For the beam electrode, the whistler wing separates from the field-aligned beam which carries no net current. Large amplitude return currents to a stationary anode generate current-driven microinstabilities, parallel electric fields, ion depletions, current disruptions and time-varying electrode charging. At appropriately high potentials and neutral densities, excess neutrals are ionized near the anode. The anode sheath emits high-frequency electron transit-time oscillations at the sheath-plasma resonance. The beam generates Langmuir turbulence, ion sound turbulence, electron heating, space charge fields, and Hall currents. An insulated, perfectly conducting transmission line embedded in the plasma becomes lossy due to excitation of whistler waves and magnetic field diffusion effects. The implications of the laboratory observations on electrodynamic tethers in space are discussed.

Stenzel, R. L.↗
DOE OSTI2015

New water soluble heterometallic complex showing unpredicted coordination modes of EDTA

A mesoporous 3D polymeric complex (I) having formula ([Zr(IV)O-μ{sup 3}-(EDTA)Fe(III)OH]·H{sub 2}O){sub n} has been crystallized and characterized by various techniques. Single-crystal X-ray diffraction analysis revealed that complex (I) crystallized in chiral monoclinic space group Cc (space group no. 9) with unexpected coordination modes of EDTA and mixture of two transition metal ions. In this complex, the coordination number of Zr(IV) ion is seven where four carboxylate oxygen atoms, two nitrogen atoms, one oxide atom are coordinating with Zr(IV). Fe(III) is four coordinated and its coordination environment is composed of three different carboxylic oxygen atoms from three different EDTA and one oxygen atom of –OH group. The structure consists of 4-c and 16-c (2-nodal) net with new topology and point symbol for net is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern showed that the coordination polymer is quite stable even after losing water molecule and –OH ion. Quenching behavior in fluorescence of ligand is observed by complexation with transition metal ions is due to n–π⁎ transition. The SEM micrograph shows the morphology of complex (I) exhibits spherical shape with size ranging from 50 to 280 nm. The minimum N{sub 2} (S{sub BET}=8.7693 m{sup 2}/g) and a maximum amount of H{sub 2} (high surface area=1044.86 m{sup 2}/g (STP)) could be adsorbed at 77 K. From DLS study, zeta potential is calculated i.e. −7.94 shows the negative charges on the surface of complex. Hirshfeld surface analysis and fingerprint plots revealed influence of weak or non bonding interactions in crystal packing of complex. - Graphical abstract: The complex (I) crystallized with unexpected coordination modes of EDTA having 4-c, 16-c net with new topology and point symbol is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern proved its stability with high preference of H{sub 2} uptake by complex. - Highlights: • 3D complex having unexpected coordination modes of EDTA with Zr(IV) and Fe(III). • The structure consists of 4-c and 16-c (2-nodal) net with new topology. • Reasonable S{sub BET} (8.7693 m{sup 2}/g) but high H{sub 2} uptake (1044.86 m{sup 2}/g) due to limited pore size. • Quenching behavior due to n–π⁎ transition by complexation with transition metal ions. • From DLS study, zeta potential value is −7.94.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Evidence for a Dual Role of an Active Site Histidine in [alpha]-Amino-[beta]-carboxymuconate-[epsilon]-semialdehyde Decarboxylase

The previously reported crystal structures of {alpha}-amino-{beta}-carboxymuconate-{epsilon}-semialdehyde decarboxylase (ACMSD) show a five-coordinate Zn(II)(His){sub 3}(Asp)(OH{sub 2}) active site. The water ligand is H-bonded to a conserved His228 residue adjacent to the metal center in ACMSD from Pseudomonas fluorescens (PfACMSD). Site-directed mutagenesis of His228 to tyrosine and glycine in this study results in a complete or significant loss of activity. Metal analysis shows that H228Y and H228G contain iron rather than zinc, indicating that this residue plays a role in the metal selectivity of the protein. As-isolated H228Y displays a blue color, which is not seen in wild-type ACMSD. Quinone staining and resonance Raman analyses indicate that the blue color originates from Fe(III)-tyrosinate ligand-to-metal charge transfer. Co(II)-substituted H228Y ACMSD is brown in color and exhibits an electron paramagnetic resonance spectrum showing a high-spin Co(II) center with a well-resolved {sup 59}Co (I = 7/2) eight-line hyperfine splitting pattern. The X-ray crystal structures of as-isolated Fe-H228Y (2.8 {angstrom}) and Co-substituted (2.4 {angstrom}) and Zn-substituted H228Y (2.0 {angstrom} resolution) support the spectroscopic assignment of metal ligation of the Tyr228 residue. The crystal structure of Zn-H228G (2.6 {angstrom}) was also determined. These four structures show that the water ligand present in WT Zn-ACMSD is either missing (Fe-H228Y, Co-H228Y, and Zn-H228G) or disrupted (Zn-H228Y) in response to the His228 mutation. Together, these results highlight the importance of His228 for PfACMSD's metal specificity as well as maintaining a water molecule as a ligand of the metal center. His228 is thus proposed to play a role in activating the metal-bound water ligand for subsequent nucleophilic attack on the substrate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Faraday rotation study of plasma bubbles in GeV wakefield accelerators

We visualize plasma bubbles driven by 0.67 PW laser pulses in a plasma of density ne≈5×1017cm−3 by imaging Faraday rotation patterns imprinted on linearly polarized probe pulses of wavelength λpr=1.05 μm and duration τpr=2 or 1 ps that cross the bubble's path at right angles. When the bubble captures and accelerates tens to hundreds of pC of electron charges, we observe two parallel streaks of length cτpr straddling the drive pulse propagation axis, separated by ∼45 μm, in which probe polarization rotates by 0.3° to more than 5° in opposite directions. Accompanying simulations show that they result from Faraday rotation within portions of dense bubble side walls that are pervaded by the azimuthal magnetic field of accelerating electrons during the probe transit across the bubble. Analysis of the width of the streaks shows that quasi-monoenergetic high-energy electrons and trailing lower energy electrons inside the bubble contribute distinguishable portions of the observed signals, and relativistic flow of sheath electrons suppresses Faraday rotation from the rear of the bubble. The results demonstrate favorable scaling of Faraday rotation diagnostics to 40× lower plasma density than previously demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

High throughput battery failure experimental platform

Addressing the need to increase the sample set to understand the causes of lithium battery thermal runaway, we conceived of an experimental platform with capability to increase the number of runaway experiments (currently 3-5 per week), while also collecting detailed electrochemical impedance spectroscopy measurements (EIS). Once expanded, the platform would enable data collection on 10s to 100s of cells that all experience runaway, thereby creating a statistical database necessary to identify early indication of risk. A primary containment unit to house cylindrical cells of variety NMC811 and of size 21700 (21 mm diameter by 70 mm length) was designed with features such as debris containment, preloaded cells in an exchangeable port, nitrogen ventilation, and exhaust containment. We performed the first overcharge abuse experiments of several 21700 cells, handpicked because of different initial EIS, and demonstrated that EIS changes dramatically during early stages of overcharge, but in a different manner than previous pouch cell experiments. The abuse experiments also revealed the discharge pattern and debris field created during runaway, as well as the cell temperature control and overheat, that must be considered in the primary containment apparatus. We designed and built a switching relay system to permit measurement of EIS without an active charging circuit, and created instrument control software for charging, EIS, and cell temperature control. The late-start funding was insufficient to fully construct the primary containment unit, but the foundational design and knowhow is available for any future work.

25 ENERGY STORAGE↗