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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Collective effects and pattern formation for directional locking of disks moving through obstacle arrays

We examine directional locking effects in an assembly of disks driven through a square array of obstacles as the angle of drive rotates from 0° to 90°. For increasing disk densities, the system exhibits a series of different dynamic patterns along certain locking directions, including one-dimensional or multiple-row chain phases and density-modulated phases. For nonlocking driving directions, the disks form disordered patterns or clusters. Here, when the obstacles are small or far apart, a large number of locking phases appear; however, as the number of disks increases, the number of possible locking phases drops due to the increasing frequency of collisions between the disks and obstacles. For dense arrays or large obstacles, we find an increased clogging effect in which immobile and moving disks coexist.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Compare linear-system solver and preconditioner stacks with emphasis on GPU performance and propose phase-2 NGP solver development pathway

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind project are Nalu-Wind, which is an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, and OpenFAST, which is a whole-turbine simulation code. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and a momentum equation for the velocity. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. In this report we evaluated GPU-performance baselines for the linear solvers in the Trilinos and hypre solver stacks using two representative Nalu-Wind simulations: an atmospheric boundary layer precursor simulation on a structured mesh, and a fixed-wing simulation using unstructured overset meshes. Both strong-scaling and weak-scaling experiments were conducted on the OLCF supercomputer Summit and similar proxy clusters. We focused on the performance of multi-threaded Gauss-Seidel and two-stage Gauss-Seidel that are extensions of classical Gauss-Seidel; of one-reduce GMRES, a communication-reducing variant of the Krylov GMRES; and algebraic multigrid methods that incorporate the afore-mentioned methods. The team has established that AMG methods are capable of solving linear systems arising from the fixed-wing overset meshes on CPU, a critical intermediate result for ExaWind FY20 Q3 and Q4 milestones. For the fixed-wing strong-scaling study (model with 3M grid-points), the team identified that Nalu-Wind simulations with the new Trilinos and hypre solvers scale to modest GPU counts, maintaining above 70% efficiency up to 6 GPUs. However, there still remain significant bottlenecks to performance: matrix assembly (hypre), AMG setup (hypre and Trilinos) In the weak-scaling experiments (going from 0.4M to 211M gridpoints), it's shown that the solver apply phases are faster on GPUs, but that Nalu-Wind simulation times grow, primarily due to the multigrid-setup process. Finally, based on the report outcomes, we propose a linear solver path-forward for the remainder of the ExaWind project. Near term, the NREL team will continue their work on GPU-based linear-system assembly. They will also investigate how the use of alternatives to the NVIDIA UVM (unified virtual memory) paradigm affects performance. Longer term, the NREL team will evaluate algorithmic performance on other types of accelerators and merge their improvements back to the main hypre repository branch. Near term, the Trilinos team will address performance bottlenecks identified in this milestone, such as implementing a GPU-based segregated momentum solve and reusing matrix graphs across linear-system assembly phases. Longer term, the Trilinos team will do detailed analysis and optimization of multigrid setup.

17 WIND ENERGY↗
DOE OSTI2023

Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices

Hybrid improper ferroelectricity is a useful tool to design ABO 3 /A'BO 3 polar superlattices from non polar building blocks. In this study, we have designed high polarization-low switching barrier hybrid improper ferroelectric superlattices with efficient polarization, and polarization-magnetization switching properties above room temperature, using density functional theory and ab initio molecular dynamics simulations. Superlattices with a chemical formula of (AAlO 3 ) m /(A'AlO 3 ) n , where m/n = 1/1, 1/3, 3/1, 1/5 and 5/1, A, A' = Lanthanide and Y cations are considered to outline the design principles behind polarization switching and (LaFeO 3 ) 3 /(CeFeO 3 ) 1 is investigated for polarization-magnetization switching. We find that the unconventional switching paths via out-of-phase rotation Q R- (a 0 a 0 c - ) and tilt precession QTP always yield lower switching barrier compared to those via in-phase rotation Q R+ (a 0 a 0 c + ) and tilt QT (a - a - c 0 ) of BO 6 octahedra. Results from ab initio molecular dynamics simulations estimate the temperature at which the lowest energy barrier can be overcome. Furthermore, it is possible to tune the polarization switching barrier by tuning the tolerance factor, A,A' cation radius mismatch and super lattice periodicity. For switching via Q R- , the switching barrier varies exponentially with rotation angle, indicating how high switching barrier is expected for systems, away from cubic symmetry. We provide a recipe to overcome such a bottleneck by tuning superlattice periodicity. Finally, we have proposed the multiferroic device application concept through a proposed polarization-temperature hysteresis loop and magnetization switching.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Crustal Deformation and Gravitational Effects From Dynamic Ocean Mass Redistribution Impact Projected Sea‐Level Change

As the climate warms, associated changes in ocean dynamics will redistribute sea‐water mass within the ocean, contributing to relative sea‐level change. This mass redistribution will cause additional sea‐level changes due to gravitational self‐attraction, deformation of the solid Earth, and shifts in the Earth's rotation axis (GRD), which are not incorporated in sea‐level projections. Using CMIP6 climate model output, we quantify relative sea‐level changes induced by GRD from ocean‐dynamic mass loading through 2100. These effects act to amplify projected ocean‐dynamic sea‐level patterns, causing sea‐level rise in coastal regions, particularly along wide continental shelves and at high latitudes. On average, the magnitude of such GRD‐induced sea‐level change is equivalent to ∼15% of the signal due to dynamic ocean mass redistribution. Although our results show substantial inter‐model spread, they reveal that GRD‐induced relative sea‐level changes from ocean mass redistribution represent a non‐negligible component of regional sea‐level change and should be considered in projections.

58 GEOSCIENCES↗
DOE OSTI2021

Stimulated Nucleation of Skyrmions in a Centrosymmetric Magnet

Understanding the dynamics of skyrmion nucleation and manipulation is important for applications in spintronic devices. In this contribution, the spin textures at magnetic domain-boundaries stimulated by application of in-plane magnetic fields in a centrosymmetric kagome ferromagnet, Fe 3 Sn 2 , with thickness gradient are investigated using Lorentz transmission electron microscopy. Switching of the in-plane magnetic field is shown to induce a reversible transformation from magnetic stripes to skyrmions, or vice versa, at the interface between differently oriented domains. Micromagnetic simulations combined with experiments reveal that the rotatable anisotropy and thickness dependence of the response to the external in-plane field are the critical factors for the skyrmion formation. In addition, it is shown that the helicity of skyrmions can also be controlled using this dynamic process. Finally, the results suggest that magnetic materials with rotatable anisotropy are potential skyrmionic systems and provides a different approach for nucleation and manipulation of skyrmions in spintronic devices.

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

Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites

In ABO 3 -type perovskite oxides with Pnma symmetry, rotation (Q R+ , a 0 a 0 c + ) and tilt (Q T , a – a – c 0 ) of BO 6 octahedra are the two primary order parameters. These order parameters establish an inherent trilinear coupling with anti-ferroelectric A-site displacement (Q AFE ) to form the low-symmetry phase. The symmetry is further lowered in double perovskite oxides (DPOs) due to A/A' cation ordering. It in turn makes these systems polar via hybrid improper ferroelectric mechanism, primarily driven by Q R+ and Q T . Naturally, it has been believed that functionalities such as polarization can also be switched by tuning these primary order parameters. However, mystery around finding switching mechanism still remains. Our study based on density functional theory calculations combined with finite-temperature molecular dynamics simulations shows that the polarization switching is a two-step process, driven by out-of-phase rotation (Q R– , a 0 a 0 c – when Q T = 0 or, a – a – b – when Q T ≠ 0). A series of polar DPOs such as KLnFeOsO 6 [Ln = Sm, Gd, Dy, Tm (lanthanides) and Y (rare earth)], all belonging to P2 1 symmetry, are considered in this investigation. The polarization switching P ($\overrightarrow{P}$) occurs at a very high temperature of ~1150 K through a phase transition, from a polar (P2 1 ) phase with $\overrightarrow{P}$(+) to $\overrightarrow{P}$(-) via a non-polar P4/n phase. The switching itself is metastable in nature. The switching (both polarization and spin state) is only observed for a very short period of time (~23 ps) that poses limitation on using such a mechanism in memory device realization. We demonstrate a concurrent heating–cooling procedure to overcome such shortcoming. In conclusion, simulations conducted at 600 K further imply that long lasting switching can be achieved, at least for 1.2 ns for 600 K, and ideally for an infinite time, if the material is heated just above the T c followed by rapid cooling to a temperature below T c .

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

Numerical and boundary condition effects on the prediction of detonation engine behavior using detailed numerical simulations

High-fidelity numerical simulations of an experimental rotating detonation engine with discrete fuel/air injection were conducted. A series of configurations with different feed-plenum pressures but with constant equivalence ratio were studied. Detailed chemical kinetics for the hydrogen/air system is used. A resolution study for the full rotating detonation engine (RDE) system simulation is also conducted. Two kinds of boundary conditions, a total pressure boundary and a constant mass flow rate boundary, are used to assess the effects of the inlet boundary. As mass flow rate is increased, the total pressure boundary causes more error in the axial pressure distribution while the constant mass flow rate gives a better solution for all cases ran. The simulations confirm experimental findings, and reproduce qualitative as well as some of the quantitative trends. These results demonstrate that a) fuel-air mixing is highly non-uniform within the detonation chamber, leading to variations in local equivalence ratio, b) the fuel and oxidizer injectors experience significant backflow as the detonation wave passes over, but recover at different rates which further augments the inefficiencies in mixing, and c) parasitic combustion in the mixing region makes the detonation wave weak by extending the reaction zone across the wave.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

ExaWind: Opportunity for Discovery

The predictive simulation of the dynamics of modern wind turbines and wind farms is a high-performance-computing (HPC) grand challenge. Modern wind turbines are the largest rotating machines in the world, with rotor diameters exceeding 200 meters, and with heights well into the atmospheric boundary layer. To address this grand challenge, the U.S. Department of Energy (DOE) Wind Energy Technologies Office and the Exascale Computing Project have been supporting the creation of the ExaWind modeling and simulation environment since 2016. ExaWind is composed of the incompressible-flow computational-fluid-dynamics (CFD) solvers AMR-Wind and Nalu-Wind and the wind-turbine-dynamics solver OpenFAST. In our hybrid CFD approach, Nalu-Wind unstructured-grid models resolve the near-body flow around the turbine; those models are embedded in, and two-way coupled to, an AMR-Wind structured-grid mesh through overset meshes. In this talk I give an overview of ExaWind software stack and describe how it is being used to address important problems in wind energy.

computational fluid dynamics↗
DOE OSTI2020

Gravo-aeroelastic scaling of a 13-MW downwind rotor for 20% scale blades

A 105-m, 13-MW two-bladed downwind Segmented Ultralight Morphing Rotor (SUMR-13) blade was gravo-aeroelastically scaled by 20% to a 20.87-m-long demonstrator blade and confirmed through structural ground testing. The subscale model was achieved through geometric scaling and by aeroelastic scaling principles based on operational flapwise deflections combined with rotational and structural frequencies while retaining the turbine tip-speed ratio. In particular, the subscale demonstrator was designed to replicate, as closely as possible, the nondimensional geometry, the ratio of centrifugal to gravitational moments, the tip-speed ratio, and the nondimensional rotation rate. The intent for this demonstrator was to achieve the same nondimensional flapwise blade deflections and dynamics of the full-scale 13-MW rotor. The manufactured SUMR-D blade resulted in less than half of the mass of the conventional two-bladed Controls Advanced Research Turbine (CART2) rotor blade based on scaling and a lower power rating, though with some differences in mass and stiffness from the ideal scaled-down design to meet safety requirements at the test site. To achieve proper scaling, operational pitch control set points were altered to account for the differences by evaluating simulated operation of both the SUMR-13 and SUMR-D rotors. Structural testing of the SUMR-D blade investigated the response to well-defined flapwise loads and indicated that the subscale blade had the appropriate elastic properties needed for both scaling and for safe operational field testing.

17 WIND ENERGY↗
DOE OSTI2022

Lepto-axiogenesis in minimal $\mathrm{SUSY}$ $\mathrm{KSVZ}$ model

We study the lepto-axiogenesis scenario in the minimal supersymmetric KSVZ axion model. Only one Peccei-Quinn (PQ) field and vector-like fields are introduced besides the MSSM with the type-I see-saw mechanism. The PQ field is stabilized by the radiative correction induced by the Yukawa couplings with the vector-like fields introduced in the KSVZ model. We develop a way to follow the dynamics of the PQ field, in particular we found a semi-analytical solution which describes the rotational motion under the log-arithmic potential with including the thermalization effect via the gluon scattering which preserves the PQ symmetry. Based on the solution, we studied the baryon asymmetry, the effective number of neutrino, and the dark matter density composed of the axion and the neutralino. We found that the baryon asymmetry is successfully explained when the mass of PQ field is $\mathcal{O}$(10 6 GeV) ($\mathcal{O}$(10 5 GeV)) with the power of the PQ breaking term being 10 (8).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Micro–macro finite element modeling method for rub response in abradable coating materials

Gas turbine engines experience “rub” when the rotating blades come in contact with a static abradable coating. This results in extreme strain rates and dynamics inside a high-temperature/high-pressure environment. Current rub models are phenomenological and do not reflect the underlying microstructures, thus limiting their prediction accuracy. In this work, a microstructure-informed, reduced order modeling framework is introduced for simulating abradable coating “rub" behavior. This framework comprises a microscale model constructed based on digitized abradable microstructure and explicitly simulates the mechanical behavior of each constituent phases and their interactions. After calibration and validation with experiment data, the calibrated microscale model is used to generate data across a vast range of applied strain rates and temperature with various load paths. Then, the virtually generated data are used to fit the macroscopic-reduced order model, which enables fast component scale rub simulation without compromising the integrity of the complex material behavior. In conclusion, the proposed effort will address the technical challenge of predicting abradable material behavior during rub through the application of multiscale modeling from microstructure to engines behavior, effectively reducing the development costs and time of new abradable material for better “rub” properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling deformation and failure in AlSi-polyester abradable sealcoating material using microstructure-based finite element simulation

A plasma-sprayed aluminum-silicon (AlSi)/polyester coating is applied in modern gas turbine engines as an abradable sealcoating to maintain tight clearances between the rotating blades and the static casing. While running the engine, the rotating blades “rub” with the abradable coating, which results in extreme strain rate (up to 10 6 ) dynamics and a high-temperature environment. Due to the difficulty of collecting direct measurements, predictive computational models are important for analyzing the deformation and failure of the abradable material, to help meet the design target of avoiding damage to the blade tip and maintaining high fuel efficiency. In this research, a microstructure-based finite element (FE) computational model was developed to capture the complex mechanical behavior of the AlSi/polyester microstructure. The model is based on a virtual representative-volume-element (RVE) of a metal-polymer microstructure, reconstructed from x-ray computed tomography. It models the plastic deformation of, and damage to, each AlSi and polyester constituents, as well as the failure at their interface. The model was calibrated and validated with uniaxial tension and compression experiments, conducted at two temperatures (298 K and 533 K) at an applied strain rate of 10 3 - 10 4 s -1 . The material exhibited strongly asymmetric tension-compression behavior and a sensitivity to temperature, which was well captured by the model. The model was further applied to investigate changes in mechanical behavior due to variations in constituents’ volume fractions, which provides guidance to the microstructural design of AlSi/polyester abradable materials. The model is expected to facilitate the development of improved abradable materials by bypassing the conventional trial-and-error approach and extensive testing requirements.

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

Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide

Oxidized dGTP (8-oxo-7,8-dihydro-2´-deoxyguanosine triphosphate, 8-oxodGTP) insertion by DNA polymerases strongly promotes cancer and human disease. How DNA polymerases discriminate against oxidized and undamaged nucleotides, especially in error-prone double strand break (DSB) repair, is poorly understood. High-resolution time-lapse X-ray crystallography snapshots of DSB repair polymerase μ undergoing DNA synthesis reveal that a third active site metal promotes insertion of oxidized and undamaged dGTP in the canonical anti-conformation opposite template cytosine. The product metal bridged O8 with product oxygens, and was not observed in the syn-conformation opposite template adenine (A t ). Rotation of A t into the syn-conformation enabled undamaged dGTP misinsertion. Exploiting metal and substrate dynamics in a rigid active site allows 8-oxodGTP to circumvent polymerase fidelity safeguards to promote pro-mutagenic double strand break repair.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Emergence of self-organized multivortex states in flocks of active rollers

Active matter, both synthetic and biological, demonstrates complex spatiotemporal self-organization and the emergence of collective behavior. A coherent rotational motion, the vortex phase, is of great interest because of its ability to orchestrate well-organized motion of self-propelled particles over large distances. However, its generation without geometrical confinement has been a challenge. Here, we show by experiments and computational modeling that concentrated magnetic rollers self-organize into multivortex states in an unconfined environment. We find that the neighboring vortices more likely occur with the opposite sense of rotation. Our studies provide insights into the mechanism for the emergence of coherent collective motion on the macroscale from the coupling between microscale rotation and translation of individual active elements. These results may stimulate design strategies for self-assembled dynamic materials and microrobotics.

36 MATERIALS SCIENCE↗