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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Frictional Contacts Between Individual Woody Biomass Particles under Wet and Dry Conditions

Friction between wood particles can be a critical property when designing processing equipment for creating cellulosic biofuels and similar natural products. Also, as wood processing is likely to occur year-round, understanding the friction between wet as well as dry wood particles can help design and model equipment, such as screw feeders. Here, a tribo-rheometry method was developed using a commercial rheometer that measured the torque required to rotate two contacting millimeter-scale wood chip particles. First, a range of normal forces were used to find the limits of the experimental method. Torque values were measured for seven pairs of wood chip particles at 1 N normal force under both dry and wet conditions, at both ambient conditions and in a humidity-controlled chamber. The torque required to rotate the wet particles was consistently higher than that of the dry particles, although differences were not quite statistically significant when measurements were performed at ambient conditions. Using humidity control resulted in torque values for wet particles of 1900 uNm and 900 uNm for dry particles. Finally, the friction coefficient was calculated as 0.23 for wet particles and 0.11 for dry particles when humidity was controlled. These frictions coefficients agreed with values for wood reported in the literature. Overall, controlling humidity is strongly recommended to quantify the range of friction for particles that uptake water, including granular systems from biomass to food to powders.

biomass↗
DOE OSTI2020

Characterization and verification of a two-body wave energy converter with a novel power take-off

The lack of high efficient, predictable and reliable power take-off (PTO) systems limits developments of ocean wave energy technology. In this paper, a two-body self-reacting wave energy converter (WEC) with a novel PTO is designed, modelled and implemented for efficiency enhancement. A novel mechanical motion rectifier (MMR) using a ball screw mechanism and an enclosed gear set is integrated to improve the energy harvesting efficiency and reliability by rectifying the oscillatory wave motion into unidirectional rotation of the generator. Detailed design and dynamic modelling for the proposed WEC are presented. A prototype of the PTO is tested in a dry lab to characterize and refine the dynamic modelling. The characterized PTO model is combined with the WEC model to create an overall system model. A water tank test is conducted to verify the overall system dynamics, which proves the accuracy of the model and shows the advantages of the proposed WEC on efficiency and predictability. Following the method of how the WEC system is characterized, performance prediction of the proposed WEC with MMR PTO can be achieved with high accuracy.

16 TIDAL AND WAVE POWER↗
DOE OSTI2022

Extended defects in GaAs/GaAs 1-x Sb x /GaAs (001) heterostructures

The atomic-scale structure of extended defects in GaAs/GaAs 1-x Sb x /GaAs (001) heterostructures has been characterized using aberration-corrected scanning transmission electron microscopy. The defect located at the tensile-strained GaAs(cap)/GaAs 0.34 Sb 0.66 interface had no edge component in the projection plane and is identified as either a dissociated screw dislocation or a partial dislocation dipole. The associated intrinsic stacking fault is bounded by two 30° Shockley partial dislocations of opposite sign. Another defect, located at the compressively-strained GaAs 0.91 Sb 0.09 /GaAs(substrate) interface, is identified as a dissociated 90° dislocation. The associated intrinsic stacking fault is bounded by a 30° Shockley partial dislocation and a partial dislocation with a Burgers vector of either or , where a is the lattice constant. Unpaired atomic columns observed at the cores of the 30° Shockley partial dislocations indicate that both defects belong primarily to the glide set.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes

Here, in this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2 $\langle111\rangle$ screw dislocations in α -Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Encapsulation of Ba in InSb Framework Introduces Chirality in Clathrate-Like BaIn 4 Sb 4

The discovery of Zintl compounds remains a powerful strategy for identifying materials with tunable electronic and thermal transport properties. During a concerted search for new inorganic clathrates with In–Sb frameworks, we discovered BaIn 4 Sb 4 . The composition of this phase deviates from that expected for a type-I clathrate with tetrahedral coordination of all In and Sb atoms (Ba 8 In 31 Sb 15 ). Instead, in the chiral structure of BaIn 4 Sb 4 (space group P 3 1 21, No. 152), a part of the In atoms have a trigonal planar coordination of 1In + 2Sb, forming Sb 2 –In–In–Sb 2 nonplanar fragments isostructural to diborane(4) B 2 H 4 with D 2 d symmetry. Ba atoms are located inside 16-vertex In 8 Sb 8 polyhedra, which share vertices and edges to form a chiral framework around the 3 1 screw axes. The title compound is electron-balanced, [Ba 2+ ][In 2+ ] 2 [In 3+ ] 2 [Sb3–] 4 , which was confirmed by characterization of the charge and heat transport properties. BaIn 4 Sb 4 exhibits a low thermal conductivity and high Seebeck coefficient, suggesting its untapped potential for thermoelectric applications. Finally, density functional theory (DFT) calculations indicate that chemical doping may enhance carrier concentration and improve the originally low electrical conductivity, thus enhancing thermoelectric performance.

electrical properties↗
DOE OSTI2021

X-ray Crystal Structure of Thorium Tetrahydroborate, Th(BH 4 ) 4 , and Computational Studies of An(BH 4 ) 4 (An = Th, U)

Here the crystal structure of Th(BH 4 ) 4 is described. Two of the four BH 4 – ions are terminal and tridentate (κ 3 ), whereas the other two bridge between neighboring Th IV centers in a κ 2 ,κ 2 (i.e., bis-bidentate) fashion. Thus, each thorium center is bound to six BH 4 – groups by 14 Th–H bonds. The six boron atoms describe a distorted octahedron in which the κ 3 -BH 4 – ions are mutually cis; the 14 ligating hydrogen atoms define a highly distorted bicapped hexagonal antiprism. The thorium centers are linked into a polymer consisting of interconnected helical chains wound about 4-fold screw axes. The structures of An(BH 4 ) 4 (An = Th, U) were also investigated by DFT. The geometries of [An(BH 4 ) 6 ] 2– , [An3(BH 4 ) 16 ] 4– , and [An 5 (BH 4 ) 26 ] 6– fragments of the polymeric structures were optimized at the B3LYP and/or PBE levels. Most calculated geometries are 14-coordinate and agree with the experimental structures, but isolated [Th(BH 4 ) 6 ] 2– units are predicted to feature 16-coordinate Th IV centers.

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

Helical Organic and Inorganic Polymers

Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set ab initio electron-correlated methods on an equal footing with molecules. This article introduces an ab initio second-order many-body Green’s-function [MBGF(2)] method with nondiagonal, frequency-dependent Dyson self-energy for infinite helical polymers using screw-axis-symmetry-adapted Gaussian-spherical-harmonics basis functions. Together with the Gaussian-basis-set density-functional theory for energies, analytical atomic forces, translational-period force, and helical-angle force, it can compute correlated energy, quasiparticle energy bands, structures, and vibrational frequencies of an infinite helical polymer, which smoothly converge at the corresponding oligomer results. These methods can handle incommensurable structures, which have an infinite translational period and are hard to characterize by any other method, just as efficiently as commensurable structures. We apply them to polyethylene (2/1 helix), polyacetylene (Peierls’ system), and polytetrafluoroethylene (13/6 helix) to establish the quantitative accuracy of MBGF(2)/cc-pVDZ in simulating their (angle-resolved) ultraviolet photoelectron spectra, and of B3LYP/cc-pVDZ or 6-31G** in reproducing their structures, infrared and Raman band positions, phonon dispersions, and (coherent and incoherent) inelastic neutron scattering spectra. We then predict the same properties for infinitely catenated chains of nitrogen or oxygen and discuss their possible metastable existence under ambient conditions. They include planar zigzag polyazene (N2)x (Peierls’ system), 11/3-helical isotactic polyazane (NH)x, 9/4-helical isotactic polyfluoroazane (NF)x, and 7/2-helical polyoxane (O)x as potential high-energy-density materials.

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

Blending Polyurethane Thermosets Using Dynamic Urethane Exchange

Recycling crosslinked polyurethanes (PUs) is accomplished through mechanical or chemical processes that are energy-intensive or produce plastics of lesser value. Polymer recycling processes are notably intolerant of polymer mixtures, yet the ability to reprocess and compatibilize two or more crosslinked PUs together will make this process more amenable to mixed waste streams while offering an opportunity to tune the properties of the recycled polymer products. Here, we blend a rigid polyester PU and a soft polyether PU using twin-screw extrusion to yield materials with tunable mechanical properties based on the feed composition. Their material properties were compared to those of compression-molded reprocessed blends and blends where the monomers were mixed prior to synthesis. The extruded materials showed similar mechanical and thermal properties to newly prepared blends and had higher-value mechanical properties compared to the samples reprocessed via compression molding. The morphologies of the blends were observed using phase imaging via atomic force microscopy to show that there is less phase separation in the extruded materials compared to compression-molded blends. The mechanical properties of these materials were tunable from soft to elastomeric to rigid based on the feed composition, and this tunability was demonstrated through four consecutive reprocessing cycles, through which the mechanical properties were steadily varied from rigid to soft by incorporating increasing amounts of soft polyether PU material. Here, this blending method for reprocessing mixed waste compatibilizes different PUs and provides a means to tune the mechanical properties of a PU product, even if starting from waste streams of varying compositions. As such, this process represents an intriguing new approach for polymer reprocessing.

Extrusion↗
DOE OSTI2020

Operando Bragg Coherent Diffraction Imaging of LiNi 0.8 Mn 0.1 Co 0.1 O 2 Primary Particles within Commercially Printed NMC811 Electrode Sheets

Due to complex degradation mechanisms, disparities between the theoretical and practical capacities of lithium-ion battery cathode materials persist. Specifically, Ni-rich chemistries such as LiNi 0.8 Mn 0.1 Co 0.1 O 2 (or NMC811) are one of the most promising choices for automotive applications; however, they continue to suffer severe degradation during operation that is poorly understood, thus challenging to mitigate. Here in this paper we use operando Bragg coherent diffraction imaging for 4D analysis of these mechanisms by inspecting the individual crystals within primary particles at various states of charge (SoC). Although some crystals were relatively homogeneous, we consistently observed non-uniform distributions of inter- and intracrystal strain at all measured SoC. Pristine structures may already possess heterogeneities capable of triggering crystal splitting and subsequently particle cracking. During low-voltage charging (2.7–3.5 V), crystal splitting may still occur even during minimal bulk deintercalation activity; and during discharging, rotational effects within parallel domains appear to be the precursor for the nucleation of screw dislocations at the crystal core. Ultimately, this discovery of the central role of crystal grain splitting in the charge/discharge dynamics may have ramifications across length scales that affect macroscopic performance loss during real-world battery operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Current-Driven Symmetry Breaking and Spin–Orbit Polarization in Chiral Wires

The spin dynamics of electrons in chiral molecular systems remains a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in current-carrying electrons. In this work, we employ ab initio real-time time-dependent density functional theory (rt-TDDFT) to directly simulate the interplay among charge current, spin, and orbital. This realtime tracking extends beyond perturbative treatments, and we analyze how nonequilibrium currents effectively lift the symmetry constraints of screw rotation and time-reversal symmetry. We find that the emergence of spin and orbital angular momenta is dynamically correlated with a concomitant loss of translational (linear) momentum, which we interpret as an intrinsic consequence of current-driven symmetry lowering. The implications of this mechanism for chirality-induced spin selectivity and spintronics device design are discussed.

chiral wire↗
DOE OSTI2021

Flow and Arching of Biomass Particles in Wedge-Shaped Hoppers

Poor understanding of the flow behavior of granular biomass material poses great challenges for the bioenergy industry, as the equipment functioning time is significantly reduced by handling issues like screw feeder clogging and hopper arching. In this work, the flow behavior of loblolly pine chips, including the mass flow rate and the critical outlet width, in a wedge-shaped hopper is investigated by combining physical experiments and numerical simulations. Comprehensive characterization of the flow response affected by the two material attributes (initial packing, particle density) and the three operational parameters (hopper outlet width, hopper inclination, and surcharge) is conducted. The results show that the hopper outlet width linearly controls the mass flow rate while the hopper inclination angle controls the critical outlet size. The packing determines whether the flow is smooth or surging, and the surcharge-induced compaction creates flow impedance. The magnitude of these influences varies from a slender hopper with a low inclination angle to a flat-bottom silo. These findings provide guidance for hopper operation in the material handling industry and shed light on the construction of a novel design method for material handling equipment in biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2025

Dynamically Chiral Expanded Helicenes

Expanded helicenes are a class of chiral nanographenes with a screw-shaped skeleton and a larger diameter than their classical ortho-fused counterparts. The flexibility of this internal cavity results in helicenes that are often difficult to isolate as single enantiomers. Expanded helicenes are therefore an intriguing target for exploration of dynamic chirality, a phenomenon resulting from introduction of chiral auxiliaries to control structure in a racemic system. This contribution describes installation of chiral amine substituents into the cavity of a diformyl expanded [11]-helicene by mild, efficient, and reversible imine condensations. The resulting helicenes display strong molar circular dichroism up to |Δε| = 300 M -1 cm -1 and absorption dissymmetry factors of |g abs | = 0.010. The magnitude of circular dichroism can be varied by using different chiral amine substituents, which is correlated to the diastereomeric ratios of the helicenes. In conclusion, this is the first instance of dynamic chirality being used to observe a chiroptic response in expanded helicenes and is a significant synthetic improvement over methods which require conventional enantiomer resolution.

Rothenberger, August J. [University of California,↗
DOE OSTI2020

Ultrafast photoinduced band splitting and carrier dynamics in chiral tellurium nanosheets

Trigonal tellurium (Te) is a chiral semiconductor that lacks both mirror and inversion symmetries, resulting in complex band structures with Weyl crossings and unique spin textures. Detailed time-resolved polarized reflectance spectroscopy is used to investigate its band structure and carrier dynamics. The polarized transient spectra reveal optical transitions between the uppermost spin-split H4 and H5 and the degenerate H6 valence bands (VB) and the lowest degenerate H6 conduction band (CB) as well as a higher energy transition at the Lpoint. Surprisingly, the degeneracy of the H6 CB (a proposed Weyl node) is lifted and the spin-split VB gap is reduced upon photoexcitation before relaxing to equilibrium as the carriers decay. Using ab initio density functional theory (DFT) calculations, we conclude that the dynamic band structure is caused by a photoinduced shear strain in the Te film that breaks the screw symmetry of the crystal. The band-edge anisotropy is also reflected in the hot carrier decay rate, which is a factor of two slower along the c-axis than perpendicular to it. The majority of photoexcited carriers near the band-edge are seen to recombine within 30 ps while higher lying transitions observed near 1.2 eV appear to have substantially longer lifetimes, potentially due to contributions of intervalley processes in the recombination rate. These new findings shed light on the strong correlation between photoinduced carriers and electronic structure in anisotropic crystals, which opens a potential pathway for designing novel Te-based devices that take advantage of the topological structures as well as strong spin-related properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Strength can be controlled by edge dislocations in refractory high-entropy alloys

Energy efficiency is motivating the search for new high-temperature (high-T) metals. Some new body-centered-cubic (BCC) random multicomponent “high-entropy alloys (HEAs)” based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional strengths at high temperatures but the physical origins of this outstanding behavior are not known. Here we show, using integrated in-situ neutron-diffraction (ND), high-resolution transmission electron microscopy (HRTEM), and recent theory, that the high strength and strength retention of a NbTaTiV alloy and a high-strength/low-density CrMoNbV alloy are attributable to edge dislocations. This finding is surprising because plastic flows in BCC elemental metals and dilute alloys are generally controlled by screw dislocations. We use the insight and theory to perform a computationally-guided search over 10 7 BCC HEAs and identify over 10 6 possible ultra-strong high-T alloy compositions for future exploration.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Probing multi-dimensional composition spaces in search of strong metallic alloys

Refractory complex concentrated alloys (RCCA) offer exceptionally high-temperature strength compared to pure metals and dilute alloys, but predictive theory for RCCA design is lacking. We present large-scale molecular Dynamics (MD) simulations of crystal plasticity to explore alloy compositions for maximum mechanical strength, focusing on Fe-Ta-W and Nb-Ta-Mo-W alloy families modeled with Embedded Atom Model (EAM) and Spectral Neighbor Analysis Potentials (SNAP). To efficiently guide the search for strong alloy compositions, we employ iterative optimization using Gaussian process regression. Many simulated RCCA compositions exhibit pronounced cocktail strengthening, with strengths surpassing their strongest constituent metal, tungsten. Contrary to expectations, the highest strength is found on binary edges of the RCCA composition space. Detailed analyses of atomistic simulations reveal that, similar to pure BCC metals, plastic response in RCCA is primarily governed by screw dislocations. However, at large strains, dislocation multiplication and interactions (Taylor hardening) become the dominant mechanisms contributing to RCCA strength.

Materials science↗
DOE OSTI2025

Anomalous thermal transport in Eshelby twisted van der Waals nanowires

Dislocations in van der Waals (vdW) layered nanomaterials induce strain and structural changes that substantially impact thermal transport. Understanding these effects could enable the manipulation of dislocations for improved thermoelectric and optoelectronic applications, but experimental insights remain limited. Here, in this study, we use synthetic Eshelby twisted vdW GeS nanowires (NWs) with single screw dislocations as a model system to explore the interplay between dislocation-induced structural modifications and lattice thermal conductivity. Our measurements reveal a monoclinic structure stabilized by the dislocation, leading to a substantial drop in thermal conductivity for larger-diameter NWs (70% at room temperature), supported by first-principles calculations. Interestingly, we also find an anomalous enhancement of thermal conductivity with decreasing diameter in twisted NWs, contrary to typical trends in non-twisted GeS NWs. This is attributed to increased conductivity near the NW cores due to compressive strain around the central dislocations, and aligns with a density-functional-theory-informed core–shell model. Our results highlight the critical role of dislocations in thermal conduction, providing fundamental insights for defect and strain engineering in advanced thermal applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evidence for a single-layer van der Waals multiferroic

Here we searched for signatures of type-II multiferroic order in ultrathin van der Waals materials, to determine if such a state, comprising coexisting electrical polarization and spin order with strong magnetoelectric effects, could persist down to a single-atomic layer. We reported the first observation of such a state in triangular lattice material NiI 2 . This system has a layered structure and built-in magnetic frustration that promotes a complex magnetic ground state with proper-screw spin helices. The spin helix pattern breaks inversion symmetry and induces electrical polarization via magnetoelectric coupling. We use circular dichroic Raman measurements to directly probe the magneto-chiral ground state and its electromagnon modes originating from dynamic magnetoelectric coupling. Using birefringence and second-harmonic generation measurements, we detect a highly anisotropic electronic state simultaneously breaking three-fold rotational and inversion symmetry. The evolution of the optical signatures as a function of temperature and layer number surprisingly revealed a multiferroic state that persists down to the ultrathin limit of monolayer NiI 2 . These observations establish NiI 2 and transition metal dihalides as a new platform for studying emergent multiferroic phenomena, chiral magnetic textures and ferroelectricity in the 2D limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗