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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mobility of twinning dislocations in copper up to supersonic speeds

Understanding the mobility of twinning dislocations is important for multiscale modeling of crystal plasticity, especially at high strain rates, where such dislocations may reach transonic or supersonic speeds. Here, we used molecular dynamics simulations to investigate the relationship between dislocation velocity and the applied resolved shear stress of an edge twinning dislocation in copper up to supersonic speeds. The twinning dislocation mobility relation is composed of two branches separated by a band of forbidden velocities. The lower velocity branch is limited by the first transverse sound speed ~2000 m/s while the upper branch stretches from ~3500 m/s in the transonic regime to supersonic velocities. Twinning dislocations cannot undergo uniform steady-state motion at velocities within the forbidden band. Our simulation results also reveal that edge twinning dislocation motion in copper is kink-mediated. We discuss the implications of our findings for the motion of twins, twinning dislocations, and twinning dislocation kinks in copper.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine Learning for Daily Forecasts of Arctic Sea Ice Motion: An Attribution Assessment of Model Predictive Skill

Physics-based simulations of Arctic sea ice are highly complex, involving transport between different phases, length scales, and time scales. Resultantly, numerical simulations of sea ice dynamics have a high computational cost and model uncertainty. We employ data-driven machine learning (ML) to make predictions of sea ice motion. The ML models are built to predict present-day sea ice velocity given present-day wind velocity and previous-day sea ice concentration and velocity. Models are trained using reanalysis winds and satellite-derived sea ice properties. We compare the predictions of three different models: persistence (PS), linear regression (LR), and a convolutional neural network (CNN). We quantify the spatiotemporal variability of the correlation between observations and the statistical model predictions. Additionally, we analyze model performance in comparison to variability in properties related to ice motion (wind velocity, ice velocity, ice concentration, distance from coast, bathymetric depth) to understand the processes related to decreases in model performance. Results indicate that a CNN makes skillful predictions of daily sea ice velocity with a correlation up to 0.81 between predicted and observed sea ice velocity, while the LR and PS implementations exhibit correlations of 0.78 and 0.69, respectively. The correlation varies spatially and seasonally: lower values occur in shallow coastal regions and during times of minimum sea ice extent. LR parameter analysis indicates that wind velocity plays the largest role in predicting sea ice velocity on 1-day time scales, particularly in the central Arctic. Regions where wind velocity has the largest LR parameter are regions where the CNN has higher predictive skill than the LR.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Spontaneous skyrmion conformal lattice and transverse motion during dc and ac compression

Abstract We use atomistic-based simulations to investigate the behavior of ferromagnetic skyrmions being continuously compressed against a rigid wall under dc and ac drives. The compressed skyrmions can be annihilated close to the wall and form a conformal crystal with both a size and a density gradient, making it distinct from conformal crystals observed previously for superconducting vortices and colloidal particles. For both dc and ac driving, the skyrmions can move transverse to the compression direction due to a combination of density and size gradients. Forces in the compression direction are converted by the Magnus force into transverse motion. Under ac driving, the amount of skyrmion annihilation is reduced and we find a skyrmion Magnus ratchet pump. We also observe shear banding in which skyrmions near the wall move up to twice as fast as skyrmions further from the wall. When we vary the magnitude of the applied drive, we find a critical current above which the skyrmions are completely annihilated during a time scale that depends on the magnitude of the drive. By varying the magnetic parameters, we find that the transverse motion is strongly dependent on the skyrmion size. Smaller skyrmions are more rigid, which interferes with the size gradient and destroys the transverse motion. We also confirm the role of the size gradient by comparing our atomistic simulations with a particle-based model, where we find that the transverse motion is only transient. Our results are relevant for applications where skyrmions encounter repulsive magnetic walls, domain walls, or interfaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Deformation accommodating periodic computational domain for a uniform velocity gradient

Many multiscale methods for granular materials use periodic computational domains to consider particle scale interactions and then calculate the stress to drive the continuum scale calculations. For problems involving large material deformations, the computation domain often needs to be reinitialized because of the distortion, causing the loss of the history information of the system. This work introduces an algorithm to accommodate a large deformation of the material while maintaining the computational domain cuboid to avoid the domain reinitialization during the computation. The algorithm uses a rotating frame of reference, in which the velocity gradient can be represented by an upper triangular matrix. The deformation caused by the upper triangular matrix is treated by the image system implied in the periodicity to maintain the computational domain cuboid. The effect from the rotation of the reference frame is considered using the inertial forces. Finally, simulations of simple and pure shear motions are carried out to illustrate the algorithm.

42 ENGINEERING↗
DOE OSTI2024

Observation and Numerical Simulation of Cold Ions Energized by EMIC Waves

This is the first report of significant energization (up to 7,000 eV) of low-energy He + ions, which occurred simultaneously with H-band electromagnetic ion cyclotron (EMIC) wave activity, in a direction mostly perpendicular to the ambient magnetic field. The event was detected by the Arase satellite in the dayside plasmatrough region off the magnetic equator on 15 May 2019. The peak energy of the He + flux enhancements is mostly above 1,000 eV. At some interval, the He + ions are energized up to ~7,000 eV. The H-band waves are excited in a frequency band between the local crossover and helium gyrofrequencies and are close to a linear polarization state with weakly left-handed or right-handed polarization. The normal angle of the waves exhibits significant variation between 0° and 80°, indicating a non-parallel propagation. Here, we run a hybrid code with parameters estimated from the Arase observations to examine the He + energization. The simulations show that cold He + ions are energized up to more than 1,000 eV, similar to the spacecraft observations. From the analysis of the simulated wave fields and cold plasma motions, we found that the ratio of the wave frequency to He + gyrofrequency is a primary factor for transverse energization of cold He + ions. As a consequence of the numerical analysis, we suggest that the significant transverse energization of He + ions observed by Arase is attributed to H-band EMIC waves excited near the local helium gyrofrequency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multi‐Scale Seismic Imaging of the Ridgecrest, CA, Region With Waveform Inversion of Regional and Dense Array Data

Abstract We develop an inversion procedure for deriving multi‐scale velocity models with waveform inversions of earthquake and ambient noise data at multi‐frequency bands recorded by regional and dense sensor configurations. The method is applied for the area around the 2019 Ridgecrest earthquake rupture zones, utilizing data recorded by regional stations and dense 2D and 1D arrays with station spacings of ∼5 km and ∼100 m, respectively. Starting with regional Vp, Vs models and locations of Ridgecrest aftershocks, the velocity models and event locations are improved iteratively by inversions of waveforms recorded by regional stations and the 2D array, using a minimum spectral element size of ∼600 m. Waveforms from local events recorded by dense 1D arrays across the M7.1 rupture zone with frequencies of up to 10 Hz are used to resolve small‐scale features of the rupture zone and shallow crust with a local spectral element size of 80 m. The refined models provide self‐consistent descriptions of the rupture zone and the shallow crust embedded in the regional structures. The results reveal pronounced low Vs and high Vp/Vs in the M6.4 and M7.1 rupture zones coinciding with concentrations of seismicity, and also around the Garlock fault and in several local basins. We also observe clear velocity contrasts across the Garlock fault with polarity reversals along strike and with depth. The obtained multi‐scale velocity models can be used to improve derivations of earthquake source properties, simulations of dynamic ruptures and ground motions, and the understanding of fault and tectonic processes in the region.

Geochemistry & Geophysics↗
DOE OSTI2024

Intermittent cluster dynamics and temporal fractional diffusion in a bulk metallic glass

Glassy solids evolve towards lower-energy structural states by physical aging. This can be characterized by structural relaxation times, the assessment of which is essential for understanding the glass’ time-dependent property changes. Conducted over short times, a continuous increase of relaxation times with time is seen, suggesting a time-dependent dissipative transport mechanism. By focusing on micro-structural rearrangements at the atomic-scale, we demonstrate the emergence of sub-diffusive anomalous transport and therefore temporal fractional diffusion in a metallic glass, which we track via coherent x-ray scattering conducted over more than 300,000 s. At the longest probed decorrelation times, a transition from classical stretched exponential to a power-law behavior occurs, which in concert with atomistic simulations reveals collective and intermittent atomic motion. Our observations give a physical basis for classical stretched exponential relaxation behavior, uncover a new power-law governed collective transport regime for metallic glasses at long and practically relevant time-scales, and demonstrate a rich and highly non-monotonous aging response in a glassy solid, thereby challenging the common framework of homogeneous aging and atomic scale diffusion.

42 ENGINEERING↗
DOE OSTI2024

A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected expert-based features. Here, in this work, we present a Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) framework, which combines graph neural networks and the state predictive information bottleneck to automatically learn low-dimensional representations directly from atomic coordinates. Tested on three benchmark systems, our approach predicts essential structural, thermodynamic and kinetic information for slow processes, demonstrating robustness across diverse systems. The method shows promise for complex systems, enabling effective enhanced sampling without requiring pre-defined reaction coordinates or input features.

Zou, Ziyue↗
DOE OSTI2022

Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents

In a recent study [J. Phys. Chem. B 126, 4584–4598 (2022)], we have used infrared spectroscopy to investigate the solvation and dynamics of solitary water in ionic liquids and dipolar solvents. Complex shapes observed for water OH-stretching bands, common to all high-polarity solvents, were assigned to water in several solvation states. Here, in the present study, classical molecular dynamics simulations of a single water molecule in four ionic liquids and three dipolar solvents were used to test and refine this interpretation. Consistent with past assignments, simulations show solitary water usually donates two hydrogen bonds to distinct solvent molecules. Such symmetrically solvated water produces the primary pair of peaks identified in the OH spectra of water in nearly all solvents. We had further proposed that additional features flanking this main peak are due to asymmetric solvation states, states in which only one OH group makes a hydrogen bond to solvent. Such states were found in significant concentrations in all of the systems simulated. Simulations of the OH stretching spectra using a semiclassical description and the vibrational map developed by Auer and Skinner [J. Chem. Phys. 128, 224511–224512 (2008)] provided semi-quantitative agreement with experiment. Analysis of species-specific spectra confirmed assignment of the additional features in the experimental spectra to asymmetrically solvated water. The simulations also showed that rapid water motions cause a marked motional narrowing compared with the inhomogeneous limit. This narrowing is largely responsible for making the additional features due to minority solvation states manifest in the spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The nonexistence of a paddlewheel effect in superionic conductors

Since the 1980s, the paddlewheel effect has been suggested as a mechanism to boost lithium-ion diffusion in inorganic materials via the rotation of rotor-like anion groups. However, it remains unclear whether the paddlewheel effect, defined as large-angle anion group rotations assisting Li hopping, indeed exists; furthermore, the physical mechanism by which the anion-group dynamics affect lithium-ion diffusion has not yet been established. In this work, we differentiate various types of rotational motions of anion groups and develop quaternion-based algorithms to detect, quantify, and relate them to lithium-ion motion in ab initio molecular dynamics simulations. Our analysis demonstrates that, in fact, the paddlewheel effect, where an anion group makes a large angle rotation to assist a lithium-ion hop, does not exist and thus is not responsible for the fast lithium-ion diffusion in superionic conductors, as historically claimed. Instead, we find that materials with topologically isolated anion groups can enhance lithium-ion diffusivity via a more classic nondynamic soft-cradle mechanism, where the anion groups tilt to provide optimal coordination to a lithium ion throughout the hopping process to lower the migration barrier. This anion-group disorder is static in nature, rather than dynamic and can explain most of the experimental observations. Our work substantiates the nonexistence of the long-debated paddlewheel effect and clarifies any correlation that may exist between anion-group rotations and fast ionic diffusion in inorganic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Granular packings with sliding, rolling, and twisting friction

Intuition tells us that a rolling or spinning sphere will eventually stop due to the presence of friction and other dissipative interactions. The resistance to rolling and spinning or twisting torque that stops a sphere also changes the microstructure of a granular packing of frictional spheres by increasing the number of constraints on the degrees of freedom of motion. We perform discrete element modeling simulations to construct sphere packings implementing a range of frictional constraints under a pressure-controlled protocol. Mechanically stable packings are achievable at volume fractions and average coordination numbers as low as 0.53 and 2.5, respectively, when the particles experience high resistance to sliding, rolling, and twisting. Only when the particle model includes rolling and twisting friction were experimental volume fractions reproduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Colloidal Dynamics on a Choreographic Time Crystal

A choreographic time crystal is a dynamic lattice structure in which the points comprising the lattice move in a coordinated fashion. These structures were initially proposed for understanding the motion of synchronized satellite swarms. Using simulations, we examine colloids interacting with a choreographic crystal consisting of traps that could be created optically. As a function of the trap strength, speed, and colloidal filling fraction, we identify a series of phases including states where the colloids organize into a dynamic chiral loop lattice as well as a frustrated induced liquid state and a choreographic lattice state. We show that transitions between these states can be understood in terms of vertex frustration effects that occur during a certain portion of the choreographic cycle. Overall, our results can be generalized to a broader class of systems of particles coupled to choreographic structures, such as vortices, ions, cold atoms, and soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic superradiance mediated by nuclear dynamics

Superradiance, in which the collective behavior of emitters can generate enhanced radiative decay, was first predicted by a model, now known as the Dicke model, that contains a collection of two-level systems (the emitters) all interacting with the same photonic mode. In this article, we extend the original Dicke model to elucidate the influence of nuclear motion on superradiant emission. Our dynamical simulations of the combined electronic, nuclear, and photonic system reveal a new time scale attributed to the population leakage of the dark, subradiant states. Furthermore, this dark-state emission pathway can be controlled by tuning the nuclear potential energy landscape. These findings impact how superradiant states and molecular degrees of freedom can be leveraged and utilized in quantum optical systems. Published by the American Physical Society 2025

Tao, Xuecheng (ORCID:0000000329073839)↗
DOE OSTI2025

AK112: Full Waveform Inversion Tomography of Alaska Improves Waveform Fits While Imaging Crustal, Mantle, and Slab Structure

We report a full waveform inversion tomography model of Alaska and the surrounding regions, inferring radially anisotropic shear and isotropic compressional wavespeeds by fitting complete waveforms from 120 regional earthquakes. Our multiscale approach inverted time–frequency phase misfits (maximum period of 100 s), starting with a minimum period of 40 s and ending at 20 s in 7 stages and 112 total iterations. The model (AK112) was evaluated by computing the misfits for 36 independent validation events. We find that misfit reductions were large and equal (∼55%) for both the inversion and validation data sets, providing confidence in the model. AK112 also provides much better waveform fits compared to other reported models for the region, including an isotropic version of itself, highlighting the importance of anisotropy. The model resolves known crustal, upper mantle, and slab structure to depths of 100 km with new detail: sedimentary basins in the Alaskan Shelf, Cook Inlet, and Colville basins, among others; discontinuous lithospheric structure across major terrane boundaries; and subducting slab geometry and back‐arc volcanic sources. In addition to tectonic interpretations, the model enables full waveform simulations for long‐period earthquake ground motions and source characterization (e.g., moment tensor and finite‐fault inversion).

Rodgers, Arthur [Lawrence Livermore National Labor↗
DOE OSTI2023

Wave Energy Power Take-off Validation with a Hydraulicly Actuated Rotary Dynamometer and a Bi-Directional High-Power DC Supply

There are many organizations working towards the commercialization of wave energy converter technologies and are advancing their designs through the technology readiness levels (TRLs). A critical step before the field deployment of prototype wave energy converters is the validation of the subsystems and components that are contained in the wave energy converter through laboratory testing and performance characterization. In 2021, the National Renewable Energy Laboratory (NREL) developed and demonstrated a system for testing power takeoffs (PTO) with a low-speed, high-torque dynamometer and a grid-tied high-power DC power source and sink before field deployment. The hydraulic dynamometer allows for the simulation of PTO actuation from wave motion and is capable of a wide range of wave periods and heights which are represented as various speeds and torques from the dynamometer. The high-power bidirectional power supply allows for hardware in the loop and controller in the loop testing to be conducted on WEC power electronics. This presentation was made to describe the methods used by NREL research staff to test all components and sub-systems in the PTO of a novel wave energy converter before field deployment.

dynamometer↗
DOE OSTI2025

Magnetosphere Evolution and Precursor-driven Electromagnetic Signals in Merging Binary Neutron Stars

We detail new force-free simulations to investigate magnetosphere evolution and precursor electromagnetic (EM) signals from binary neutron stars. Our simulations fully follow a representative inspiral motion, capturing the intricate magnetospheric dynamics and their impact on EM outflows. We explore a range of stellar magnetic moment orientations and relative strengths, finding that the magnetospheres and Poynting flux evolution are strongly configuration dependent. The Poynting flux exhibits pulsations at twice the orbital frequency, 2Ω, and is highly anisotropic, following a power-law dependence on orbital frequency. The index ranges from 1 to 6, shaped by the intricate dynamics of the magnetospheres. Furthermore, we present the first computation of (1) the EM forces acting on the star surfaces, revealing the presence of torques that, for highly magnetized stars, could influence the orbital dynamics or break the crust; (2) the high-energy emission signals from these systems by adopting the established isolated pulsar theory. Assuming curvature radiation in the radiation-reaction limit, we find that photons could reach TeV–PeV energies in the last ∼ms for magnetic field strengths 10 10 –10 15 G. However, our analysis of single photon magnetic pair production suggests that these photons are unlikely to escape, with the MeV band emerging as a promising observational window for precursor high-energy emission. In this framework, we construct high-energy emission skymaps and light curves, exploring observational implications. Finally, we propose potential precursor radio emission and delayed afterglow echoes from magnetized outflows, which may contribute to late-time rebrightening in short gamma-ray bursts or to orphan afterglows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Open-Loop Control of Adjustable Tuned Mass Dampers for Floating Wind Turbine Platforms

In this study, we demonstrate the ability of adjustable tuned mass dampers (TMDs) to reduce the platform motion of floating offshore wind turbines (FOWTs). The TMDs are located in the hull and provide control authority by varying the amount of water ballast and compressed air in a reservoir over time. The optimal TMD settings depend on the wind and wave conditions of the FOWT. We present an open-loop control scheme that changes the TMD natural frequency based on sea state and a simple method for estimating the peak wave period and significant wave height. The performance of this open-loop control is compared to ideal control of the TMDs (set knowing the exact sea state), a TMD with a constant natural frequency targeting the design load case with the greatest platform motion, and a baseline set of simulations of the platform without TMDs. The constant natural frequency case performs nearly as effectively as the actively controlled case, suggesting that the TMDs can be simply designed for extreme load conditions and provide consistent control over a range of environments; however, the methods used to find the optimal TMD parameters and estimate sea state statistics could be used in other aspects of FOWT control and design.

artificial intelligence↗
DOE OSTI2023

Wave Energy Power Take-Off Validation with a Hydraulicly Actuated Rotary Dynamometer and a Bidirectional High-Power DC Supply: Preprint

There are many organizations working towards the commercialization of wave energy converter technologies and are advancing their designs through the technology readiness levels (TRLs). A critical step before the field deployment of prototype wave energy converters is the validation of the subsystems and components that are contained in the wave energy converter through laboratory testing and performance characterization. In 2021, the National Renewable Energy Laboratory (NREL) developed and demonstrated a system for testing power takeoffs (PTO) with a low-speed, high-torque dynamometer and a grid-tied high-power DC power source and sink before field deployment. The hydraulic dynamometer allows for the simulation of PTO actuation from wave motion and is capable of a wide range of wave periods and heights which are represented as various speeds and torques from the dynamometer. The high-power bidirectional power supply allows for hardware in the loop and controller in the loop testing to be conducted on WEC power electronics. This presentation was made to describe the methods used by NREL research staff to test all components and sub-systems in the PTO of a novel wave energy converter before field deployment.

dynamometer↗