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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spin Polarizations in a Covariant Angular-Momentum-Conserved Chiral Transport Model

Using a covariant and angular-momentum-conserved chiral transport model, which takes into account the spin-orbit interactions of chiral fermions in their scatterings via the side jumps, we study the quark spin polarization in quark matter. For a system of rotating and unpolarized massless quarks in an expanding box, we find that side jumps can dynamically polarize the quark spin and result in a final quark spin polarization consistent with that of thermally equilibrated massless quarks in a self-consistent vorticity field. Further, for the quark matter produced in noncentral relativistic heavy ion collisions, we find that in the medium rest frame both the quark local spin polarizations in the direction perpendicular to the reaction plane and along the longitudinal beam direction show an azimuthal angle dependence in the transverse plane similar to those observed in experiments for the Lambda hyperon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Let’s Stick Together: Interplay of Moisture, Particle Size, and Anatomical Fraction in the Flowability of Corn Stover Crumbles

Handling of agricultural waste biomass feedstocks (such as corn stover) is a persistent challenge in the production of biofuels and chemicals at integrated biorefineries. Inconsistent flowability and high feedstock variability creates equipment downtime and processing challenges. This work investigates the influence of anatomical fractionation and moisture content on the bulk solids handling behavior of corn stover crumbles. A combination of rotational shear testing, tribological measurements, and surface and sorption characterization techniques (inverse gas chromatography (IGC), dynamic vapor sorption (DVS), and electron microscopy) were used to evaluate the contributions of particle composition, size, and surface properties to flow behavior. Shear and frictional testing revealed that moisture content has the greatest effect on flowability, significantly increasing unconfined yield strength (ƒ c ) and reducing the flow function coefficient (F F C), regardless of anatomical fraction. While differences in surface energy were observed between fractions, particularly in polar contributions (γ AB ), these did not correspond to meaningful differences in flow behavior. Coarser 6 mm particles exhibited poorer flow performance than 4 mm crumbles, likely due to broader particle size distributions and increased particle interlocking. Taken together, these results suggest that anatomical fractionation provides minimal benefit from a bulk handling perspective. Moisture content and particle size heterogeneity dominate handling behavior, reinforcing the utility of unfractionated corn stover in processing environments. These insights can inform the design of more efficient and reliable feedstock processing systems for agricultural biomass in integrated biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2022

Organic molecular dynamics and charge-carrier lifetime in lead iodide perovskite MAPbI 3

Significance Hybrid organic–inorganic perovskites (HOIPs) are among the most promising materials for next-generation solar cells that combine high efficiency and low cost. The record efficiency of HOIP-based solar cells has reached above 25%, and they can be manufactured using simple solution-processing methods that can be drastically cheaper than the current commercial solar cell technologies. Despite the progress so far, the microscopic mechanism for the high solar cell efficiency in HOIPs is yet to be understood. In this study, we show that the ability of organic molecules to rotate on an appropriate time scale in HOIPs can extend the lifetime of photoexcited charge carriers and lead to higher efficiency. This insight can guide the progress toward improved solar cell performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Decoding THz‐Driven Dynamic Fingerprints of Ferroelectric Nanotwin Networks

Ultrafast polarization dynamics in ferroelectrics are of considerable interest for high-speed tunable dielectrics and electro-optics. Extended domain wall networks formed in ferroelectric twin nanodomains can support collective dynamics in the terahertz regime but require techniques that track polarization and strain evolution driven by ultrafast stimulus. Here, we use multi-modal probing of THz-pulse-driven excitations in PbTiO 3 /SrTiO 3 superlattices by combining X-ray free electron laser measurements that directly tracks lattice changes, with optical second harmonic generation that tracks the electronic potential coupled with the lattice potential. Dynamical phase-field modeling enables fingerprinting of these collective modes as superpositions of domain “breathing” through wall oscillations and polarization “rotations” with still walls. Ultrafast domain wall motion at 0.1–0.5 THz is observed at practical fields of 100 kV/cm with wall velocities of >4000 m/s, approaching typical speed of sound in PbTiO 3 . A unique “charging” mode is discovered that can electrically charge and discharge domain walls on ∼4 ps time scale thus dynamically tuning wall conductivity. Integrated experimental and theoretical fingerprinting of the dynamical landscape presented here enables ultrafast control of ferroics for high-speed microelectronics and optical applications.

THz dynamics↗
DOE OSTI2024

In-Situ Blade Strain Measurements and Fatigue Analysis of a Cross-Flow Turbine Operating in a Tidal Flow

Cross-flow turbines (CFTs) are inherently unsteady devices with regards to operating principle and loading. By improving our understanding of the dynamic loading on these turbines, we hope to better inform CFT design, improve survivability, and reduce overall costs. The University of New Hampshire (UNH) and the National Renewable Energy Laboratory (NREL) collaborated on a project to instrument and test a four-bladed New Energy Corp. vertical axis cross-flow turbine in a real tidal flow. One blade from the 3.2 m diameter x 1.7 m height turbine was instrumented with eight full-bridge strain gauges along the span of the blade. The turbine was then deployed at the UNH-Atlantic Marine Energy Center (AMEC) Tidal Energy Test Site in Portsmouth, NH. Time-synchronized measurements of blade strain, inflow, thrust, rotational speed, and electrical output were obtained to characterize blade loading under various conditions. The blade strain was examined to assess the dynamic loading and conduct a fatigue analysis on the device.

blade strain↗
DOE OSTI2020

Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions

First-principles modeling of nonlinear optical spectra in the condensed phase is highly challenging because both environment and vibronic interactions can play a large role in determining spectral shapes and excited state dynamics. In this work, we compute two dimensional electronic spectroscopy (2DES) signals based on a cumulant expansion of the energy gap fluctuation operator, with specific focus on analyzing mode mixing effects introduced by the Duschinsky rotation and the role of the third order term in the cumulant expansion for both model and realistic condensed phase systems. We show that for a harmonic model system, the third order cumulant correction captures effects introduced by a mismatch in curvatures of ground and excited state potential energy surfaces, as well as effects of mode mixing. We also demonstrate that 2DES signals can be accurately reconstructed from purely classical correlation functions using quantum correction factors. We then compute nonlinear optical spectra for the Nile red and methylene blue chromophores in solution, assessing the third order cumulant contribution for realistic systems. We show that the third order cumulant correction is strongly dependent on the treatment of the solvent environment, revealing the interplay between environmental polarization and the electronic-vibrational coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A careful examination of closure models in Euler–Lagrange Simulations of compressible multiphase flow in a planar shock particle curtain problem

In this work we present a comprehensive investigation of state-of-the-art closure models employed to represent interphase momentum, thermal, and work exchange between the gas and particulate phases for Euler–Lagrange (EL) simulations in shock-driven flows. A complete list of closures for the force, torque, heat transfer, and work exchange models is provided. In particular, the present work includes a stochastic closure for the particle-to-particle variation in the quasi-steady force and a deterministic closure for particle-to-particle variation in the added mass force in an EL framework. These variations arise due to the presence of neighboring particles and particle–particle interactions. To investigate the importance of each closure term, we carry out fully three-dimensional simulations for a planar shock propagating over a random bed of inert particles. The primary goal is to evaluate the role of each closure term on the gas dynamic features (such as transmitted and reflected shock locations) and particle curtain features (such as upstream and downstream curtain locations). To this end, thirteen cases are considered, with each case progressively including a closure model with the goal to identify and quantify its contribution to the simulated dynamics. We show that the volume fraction dependence of the mean force models plays an important role in generating wave-like instabilities that lead to concentration bands. In addition, fluctuations in quasi-steady and added mass forces primarily decrease the internal instabilities that tend to enhance local volume fraction variations. Particle rotation is primarily due to inter-particle collisions, is generally weak, and does not play an important role in the translational dynamics for the present configuration. Inter-phase heat transfer has a strong effect on gas phase temperature, slows down the transmitted and reflected shocks, and decreases the width of the curtain. Furthermore, the absence of a work-coupling model fails to conserve the total energy, greatly under-predicts the gas temperature which in turn affects the particle dynamics.

Compressible flow↗
DOE OSTI2023

A High-Speed Rotational Diamond Anvil Cell for In Situ Analysis of Hierarchical Microstructural Evolution of Metallic Alloys during Extreme Shear Deformation

High speed shear deformation is ubiquitous in engineering applications, ranging from material processing methods such as friction stir processing/extrusion and in tribological contacts. However, analyzing the microstructural evolution of materials while they are undergoing high speed shear deformation have been a long-standing challenge. This led to predominant reliance on ex situ microscopy before and after shear deformation. But ex situ microscopy lacks the ability to analyze dynamic and transient hierarchical microstructural evolution mechanisms that could occur during shear deformation of materials. Therefore, to better understand the dynamic mechanisms of mass and energy transfer in materials under shear deformation, we developed a first of its kind high-speed rotational diamond anvil cell (HS-RDAC) for synchrotron-based in situ high-energy x-ray diffraction (XRD). We studied the time resolved lattice strain evolution, XRD peak broadening and changes in spatial variation of shear deformation induced alloying in pure metal and metal alloy sheets and powder mixture using the HS-RDAC. These in situ results were combined with detailed ex situ microstructural characterization before and after the shear deformation using transmission electron microscopy and atom probe tomography, which revealed the different stages of evolution of a shear deformation induced hierarchical nanostructure. Multiscale computational simulations including computational fluid dynamics, crystal plasticity, molecular dynamic simulation and density functional theory uncovered the mechanisms behind morphological changes, evolution of defect structures and changes in driving force for shear deformation induced intermixing. In conclusion, this in situ HS-RDAC capability, in combination with ex situ microstructural characterization and computational simulations, can provide new insights into the hierarchical microstructural evolution pathway during shear deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Lorentz Symmetry Group, Retardation, Intergalactic Mass Depletion and Mechanisms Leading to Galactic Rotation Curves

The general theory of relativity (GR) is symmetric under smooth coordinate transformations, also known as diffeomorphisms. The general coordinate transformation group has a linear subgroup denoted as the Lorentz group of symmetry, which is also maintained in the weak field approximation to GR. The dominant operator in the weak field equation of GR is thus the d’Alembert (wave) operator, which has a retarded potential solution. Galaxies are huge physical systems with dimensions of many tens of thousands of light years. Thus, any change at the galactic center will be noticed at the rim only tens of thousands of years later. Those retardation effects are neglected in the present day galactic modelling used to calculate rotational velocities of matter in the rims of the galaxy and surrounding gas. The significant differences between the predictions of Newtonian instantaneous action at a distance and observed velocities are usually explained by either assuming dark matter or by modifying the laws of gravity (MOND). In this paper, we will show that, by taking general relativity seriously without neglecting retardation effects, one can explain the radial velocities of galactic matter in the M33 galaxy without postulating dark matter. It should be stressed that the current approach does not require that velocities v are high; in fact, the vast majority of galactic bodies (stars, gas) are substantially subluminal—in other words, the ratio of $\frac{v}{c} \ll 1$. Typical velocities in galaxies are 100 km/s, which makes this ratio 0.001 or smaller. However, one should consider the fact that every gravitational system, even if it is made of subluminal bodies, has a retardation distance, beyond which the retardation effect cannot be neglected. Every natural system, such as stars and galaxies and even galactic clusters, exchanges mass with its environment, for example, the sun loses mass through solar wind and galaxies accrete gas from the intergalactic medium. This means that all natural gravitational systems have a finite retardation distance. The question is thus quantitative: how large is the retardation distance? For the M33 galaxy, the velocity curve indicates that the retardation effects cannot be neglected beyond a certain distance, which was calculated to be roughly 14,000 light years; similar analysis for other galaxies of different types has shown similar results. We demonstrate, using a detailed model, that this does not require a high velocity of gas or stars in or out of the galaxy and is perfectly consistent with the current observational knowledge of galactic and extra galactic material content and dynamics

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Architectural Dynamics of the Bacterial Flagellar Motor Switch

The rotary bacterial flagellar motor is remarkable in biochemistry for its highly synchronized operation and amplification during switching of rotation sense. The motor is part of the flagellar basal body, a complex multi-protein assembly. Sensory and energy transduction depends on a core of six proteins that are adapted in different species to adjust torque and produce diverse switches. Motor response to chemotactic and environmental stimuli is driven by interactions of the core with small signal proteins. The initial protein interactions are propagated across a multi-subunit cytoplasmic ring to switch torque. Torque reversal triggers structural transitions in the flagellar filament to change motile behavior. Subtle variations in the core components invert or block switch operation. The mechanics of the flagellar switch have been studied with multiple approaches, from protein dynamics to single molecule and cell biophysics. The architecture, driven by recent advances in electron cryo-microscopy, is available for several species. Computational methods have correlated structure with genetic and biochemical databases. The design principles underlying the basis of switch ultra-sensitivity and its dependence on motor torque remain elusive, but tantalizing clues have emerged. This review aims to consolidate recent knowledge into a unified platform that can inspire new research strategies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl 4 (M = Nb, Ta) Solid Electrolytes

Sodium-ion solid electrolytes offer a sustainable route toward next-generation batteries, but few match the performance of their lithium counterparts. Halide-based NaMOCl 4 (M = Nb, Ta) has recently emerged as a promising analogue to LiMOCl 4 , yet its structure–transport relationships remain unclear due to poor crystallinity in experiments. Here, we combine density functional theory and machine-learned molecular dynamics to reveal that crystalline NaMOCl 4 exhibits negligible room-temperature conductivity with high activation barriers arising from vacancy-mediated diffusion below an order–disorder transition. Above this transition, rotational and translational motion of the [MO 2/2 Cl 4 – ] ∞ chains create new Na sites and enhances transport. In contrast, the amorphous phase inherently supports facile, three-dimensional Na diffusion through dynamic framework flexibility. These results show that ordered crystalline phases hinder ionic transport, while disorder – either thermally induced or structural – facilitates it, revising prior assumptions from the Li system and providing design principles for high-conductivity Na halide electrolytes.

Wei, Grace [University of California, Berkeley, CA↗
DOE OSTI2020

Bromine Incorporation and Suppressed Cation Rotation in Mixed-Halide Perovskites

Engineering the composition of perovskite active layers has been critical in increasing the efficiency of perovskite solar cells (PSCs) to more than 25% in the latest reports. Partial substitutions of the monovalent cation and the halogen have been adopted in the highest-performing devices, but the precise role of bromine incorporation remains incompletely explained. Here we use quasi-elastic neutron scattering (QENS) to study, as a function of the degree of bromine incorporation, the dynamics of organic cations in triple-cation lead mixed-halide perovskites. We find that the inclusion of bromine suppresses low-energy rotations of formamidinium (FA), and we find that inhibiting FA rotation correlates with a longer-lived carrier lifetime. When the fraction of bromine approaches 0.15 on the halogen site—a composition used extensively in the PSC literature—the fraction of actively rotating FA molecules is minimized: indeed, the fraction of rotating FA is suppressed by more than 25% compared to the bromine-free perovskite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Internal rotation of ELM filaments on NSTX

Edge localized modes (ELMs) are a threat to tokamaks due to their high heat and particle loads on plasma facing components. A significant portion of this energy is carried and deposited by the emerging ELM filaments, whose dynamics are directly connected to their impact. Therefore, understanding their underlying physics is important for the operation of future fusion reactors. Our paper extends our knowledge of ELM filaments by reporting on their internal rotation (spinning) around the magnetic field lines along which they are extended. Our analysis of gas-puff imaging data on National Spherical Torus Experiment shows that ELM filaments are characterized by internal rotation in the direction of the ion-gyromotion with ω = 15:2 krad/s median angular velocity, which is approximately three times faster than the blob rotation in the background turbulence. The characteristic size of the ELM filament was also assessed and found to be similar to the blobs. A nearly linear trend was found between the angular velocity and the radial velocity of the ELM filament. The angular velocity was found to be linearly dependent on the distance of the filament from the separatrix, as well. An analytical model called the shear-induced rotation model was identified as a candidate for explaining the physics of the observations. Our results show that the modeled mechanism could significantly influence the rotation of the ELM filament; however, it cannot be a sole contributor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Active-noise-induced dynamic clustering of passive colloidal particles

Active fluids generate spontaneous, often chaotic mesoscale flows. Harnessing these flows to drive soft materials embedded within an active fluid into structures with controlled length scales and lifetimes is a key challenge at the interface between the fields of active matter and nonequilibrium self-assembly. Here, we present a simple and efficient computational approach to model soft materials advected by active fluids, by simulating particles moving in a spatiotemporally correlated noise field. To illustrate our approach, we simulate the dynamical self-organization of repulsive colloids within such an active noise field. The colloids form structures whose sizes and dynamics can be tuned by the correlation time and length of the active fluid, and range from small rotating droplets to clusters with internal flows and system-spanning sizes that vastly exceed the active correlation length. Our results explain how the interplay between active fluid time and length scales and emergent driven assembly can be used to rationally design functional assemblies. More broadly, our approach can be used to efficiently simulate diverse active fluids and other systems with spatiotemporally correlated noise.

Brownian dynamics↗
DOE OSTI2025

OpenFAST simulation of floating wind turbines with large heading change

Previous versions of OpenFAST, the physics-based wind turbine engineering and design tool developed by the National Renewable Energy Laboratory, were limited to small rotations of the floating platform. This prevented OpenFAST from being used to simulate important events, such as the loss of a mooring line, or specific floater concepts that might experience large platform yaw motion. To overcome this limitation, we modify the structural dynamics and hydrodynamics modules of OpenFAST to allow unrestricted platform yaw motion. We apply the improved version of OpenFAST to simulate the drifting of a floating wind turbine system after the loss of a mooring line. The results, including both global motion and the internal structural loads at selected locations, appear credible and consistent with expectations.

17 WIND ENERGY↗
DOE OSTI2020

Phase-field model of deformation twin-grain boundary interactions in hexagonal systems

Here, a phase-field model for describing dynamic interactions between deformation twins and grain boundaries in a hexagonal close packed (HCP) metal is established. It is applied to simulating the coupled evolution mechanisms of grains and twins in magnesium (Mg) by probing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries. We analyze the effect of the strain relaxation near a grain boundary, which is related to the geometric compatibility arising from the misorientation angle between adjoining grains. Phase-field simulations demonstrate that twin transmission across a grain boundary into a neighboring grain leads to grain boundary migration towards the neighboring grain with a reduced grain boundary width. The preferred nucleation site of new twin variant in the neighboring grain is related to the elastic interaction energy distribution. These predicted transmission behaviors agree well with existing experimental observations and molecular dynamics simulations. By analyzing set of systematic phase-field simulation results, we establish a rotation-angle-related twin variant selection rule for analyzing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries in Mg and its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Two-dimensional-lattice-confined single-molecule-like aggregates

Intermolecular distance largely determines the optoelectronic properties of organic matter. Conventional organic luminescent molecules are commonly used either as aggregates or as single molecules that are diluted in a foreigner matrix. They have garnered great research interest in recent decades for a variety of applications, including light-emitting diodes, lasers and quantum technologies, among others. However, there is still a knowledge gap on how these molecules behave between the aggregation and dilution states. Here we report an unprecedented phase of molecular aggregate that forms in a two-dimensional hybrid perovskite superlattice with a near-equilibrium distance, which we refer to as a single-molecule-like aggregate (SMA). By implementing two-dimensional superlattices, the organic emitters are held in proximity, but, surprisingly, remain electronically isolated, thereby resulting in a near-unity photoluminescence quantum yield, akin to that of single molecules. Moreover, the emitters within the perovskite superlattices demonstrate strong alignment and dense packing resembling aggregates, allowing for the observation of robust directional emission, substantially enhanced radiative recombination and efficient lasing. Molecular dynamics simulations together with single-crystal structure analysis emphasize the critical role of the internal rotational and vibrational degrees of freedom of the molecules in the two-dimensional lattice for creating the exclusive SMA phase. Furthermore, this two-dimensional superlattice unifies the paradoxical properties of single molecules and aggregates, thus offering exciting possibilities for advanced spectroscopic and photonic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗