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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spin–orbit torque in a three-fold-symmetric bilayer and its effect on magnetization dynamics

Field-free switching of perpendicular magnetization has previously been observed in an epitaxial L1 1 -ordered CoPt/CuPt bilayer and attributed to spin–orbit torque (SOT) arising from the crystallographic 3m point group of the interface. Using a first-principles nonequilibrium Green's function formalism combined with the Anderson disorder model, we calculate the angular dependence of the SOT in a CoPt/CuPt bilayer and find that the magnitude of the 3m SOT is about 20% of the conventional dampinglike SOT. We further study the magnetization dynamics in perpendicularly magnetized films in the presence of 3m SOT and Dzyaloshinskii–Moriya interaction, using the equations of motion for domain wall dynamics and micromagnetic simulations. For systems where strong interfacial DMI results in the Néel character of domain walls, we find that a very large current density is required to achieve deterministic switching, because reorientation of the magnetization inside the domain wall is necessary to induce the switching asymmetry. For thicker films with relatively weak interfacial DMI and the Bloch character of domain walls, deterministic switching is possible at much smaller current densities, which may explain the recent experimental findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Universality of scaled particle spectra in ultrarelativistic heavy-ion collisions

We study the transverse momentum spectra of identified particles in ultrarelativistic collisions of large and small collision systems. In order to isolate information contained in the momentum dependence, we propose to scale the spectra by the total particle number and mean transverse momentum, global quantities which are already well studied. We observe an interesting, nearly universal, centrality-independent shape in the scaled spectra, similar to scalings that have been studied previously. This scaling behavior breaks down at large transverse momentum and for very small systems, such as those produced in p − p collisions. We perform hybrid hydrodynamic simulations and show that, in these simulations, a centrality-independent shape is a consequence of an event-by-event independence. Here, our results motivate further theoretical and experimental investigations of the regime of validity of this scaling phenomenon and their physical interpretation at different collision energies and systems.

Collective flow↗
DOE OSTI2020

Ab Initio Nuclear Thermodynamics

Here, we propose a new Monte Carlo method called the pinhole trace algorithm for ab initio calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional grand-canonical ensemble calculations can be as large as a factor of one thousand. Using a leading-order effective interaction that reproduces the properties of many atomic nuclei and neutron matter to a few percent accuracy, we determine the location of the critical point and the liquid-vapor coexistence line for symmetric nuclear matter with equal numbers of protons and neutrons. We also present the first ab initio study of the density and temperature dependence of nuclear clustering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

An Adaptive Tracking Algorithm for Convection in Simulated and Remote Sensing Data

A robust and computationally efficient object tracking algorithm is developed by incorporating various tracking techniques. Physical properties of the objects, such as brightness temperature or reflectivity, are not considered. Therefore, the algorithm is adaptable for tracking convection-like features in simulated data and remotely sensed two-dimensional images. In this algorithm, a first guess of the motion, estimated using the Fourier phase shift, is used to predict the candidates for matching. A disparity score is computed for each target–candidate pair. The disparity also incorporates overlapping criteria in the case of large objects. Then the Hungarian method is applied to identify the best pairs by minimizing the global disparity. The high-disparity pairs are unmatched, and their target and candidate are declared expired and newly initiated objects, respectively. They are tested for merger and split on the basis of their size and overlap with the other objects. The sensitivity of track duration is shown for different disparity and size thresholds. The report highlights the algorithm’s ability to study convective life cycles using radar and simulated data over Darwin, Australia. The algorithm skillfully tracks individual convective cells (a few pixels in size) and large convective systems. The duration of tracks and cell size are found to be lognormally distributed over Darwin. The evolution of size and precipitation types of isolated convective cells is presented in the Lagrangian perspective. This algorithm is part of a vision for a modular platform [viz., TINT is not TITAN (TINT) and Tracking and Object-Based Analysis of Clouds (tobac)] that will evolve into a sustainable choice to analyze atmospheric features.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Moving-Wave Implementation in WRF to Study the Impact of Surface Water Waves on the Atmospheric Boundary Layer

Abstract While numerous modeling studies have focused on the interaction of ocean surface waves with the atmospheric boundary layer, most employ idealized waves that are either monochromatic or synthetically generated from a theoretical wave spectrum, and the atmospheric solvers are typically incompressible. To study wind–wave coupling in real-world scenarios, a model that can simulate both realistic meteorological and wave conditions is necessary. In this paper we describe the implementation of a moving bottom boundary condition into the Weather Research and Forecasting Model for large-eddy simulation applications. We first describe the moving bottom boundary conditions within WRF’s pressure-based vertical coordinate system. We then validate our code with idealized test cases that have analytical solutions, including flow over a monochromatic wave with and without viscosity. Finally, we present results from turbulent flows over a moving monochromatic wave with different wave ages, and demonstrate satisfactory agreement of the wave growth rate with results from the literature. We also compare atmospheric stress and wind parameters from two physically equivalent cases. The first specifies a wind moving in the same direction as a propagating wave, while the second involves a stationary wave with the wind adjusted such that the wind relative to the wave is the same as in the first case. Results indicate that the velocity and Reynolds stress profiles for the two cases match, further validating the moving bottom implementation.

17 WIND ENERGY↗
DOE OSTI2023

Performance portable ice-sheet modeling with MALI

High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Parallel Algebraic Multigrid for Fusion and Higher-Order PDEs

Multigrid methods play a key role in large-scale scientific simulation because they are among the fastest and most scalable approaches for solving the underlying sparse linear systems of equations that arise from a wide array of Partial Differential Equation (PDE) discretizations. Algebraic multigrid (AMG) is a special type of multigrid method that depends only on the description of the linear system, giving it better portability and broader applicability than geometric multigrid, as it requires no explicit knowledge of the problem geometry. Even though these methods are widely used today, there are still applications where further development is needed. In this report, we focus on PDEs with higher-order terms (e.g., fourth order), concentrating on a PDE that arises in tokamak edge plasma simulations (a tokamak is a machine that confines a plasma using magnetic fields and is believed to be the leading plasma confinement concept for future fusion power plants). General multigrid relaxes a linear system on coarser grids and reverses this process with interpolation, but standard AMG methods struggle with the aforementioned higher-order PDEs. We investigate cyclic coarsening and interpolation heuristics, as well as new iterative approximation methods of refining the solution at each grid to improve the existing multigrid approach. To this end, we ensure that these techniques are transferable to a parallelized setting with LLNL’s supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Software Quality Assurance Plan ANSYS LSDYNA Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic and electromagnetic simulation capabilities. ANSYS LS-DYNA is the most used explicit simulation program capable of simulating the response of materials to short periods of severe loading. Its many elements, contact formulations, material models, and other controls can be used to simulate complex models with control over all the details of the problem. ANSYS LS-DYNA has a vast array of capabilities to simulate extreme deformation problems using its explicit solver. Engineers can tackle simulations involving material failure and look at how the failure progresses through a part or through a system. Models with large amounts of parts or surfaces interacting with each other are also easily handled, and the interactions and load passing between complex behaviors are modeled accurately. Using computers with higher numbers of CPU cores can drastically reduce solution times. In addition, many consulting firms and hundreds of universities use ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. ANSYS has successfully passed over 100 customer quality system audits against American Society of Mechanical Engineers (ASME) NQA-1 and 10 CFR Part 50, Appendix B, since the company was founded, over 60 of which have been since 1997. ANSYS has successfully passed over 100 International Organization for Standardization (ISO) 9001 assessments. ANSYS design analysis software is the first created within a quality system with ISO 9001 certification, which is the internationally accepted quality standard. Product development, testing, maintenance, and support processes also meet the US Nuclear Regulatory Commission’s (NRC’s) quality requirements, as they have for nearly four decades. ANSYS staff perform more than 60,000 software verification tests before releasing each new product. ASME NQA-1-2012 (Subpart 2.7 is specific to software) is the industry- and NRC-accepted approach (consensus standard) for meeting 10 CFR Part 50, Appendix B, requirements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Building a machine learning surrogate model for wildfire activities within a global Earth system model

Abstract. Wildfire is an important ecosystem process, influencing land biogeophysical and biogeochemical dynamics and atmospheric composition. Fire-driven loss of vegetation cover, for example, directly modifies the surface energy budget as a consequence of changing albedo, surface roughness, and partitioning of sensible and latent heat fluxes. Carbon dioxide and methane emitted by fires contribute to a positive atmospheric forcing, whereas emissions of carbonaceous aerosols may contribute to surface cooling. Process-based modeling of wildfires in Earth system land models is challenging due to limited understanding of human, climate, and ecosystem controls on fire counts, fire size, and burned area. Integration of mechanistic wildfire models within Earth system models requires careful parameter calibration, which is computationally expensive and subject to equifinality. To explore alternative approaches, we present a deep neural network (DNN) scheme that surrogates the process-based wildfire model with the Energy Exascale Earth System Model (E3SM) interface. The DNN wildfire model accurately simulates observed burned area with over 90 % higher accuracy with a large reduction in parameterization time compared with the current process-based wildfire model. The surrogate wildfire model successfully captured the observed monthly regional burned area during validation period 2011 to 2015 (coefficient of determination, R2=0.93). Since the DNN wildfire model has the same input and output requirements as the E3SM process-based wildfire model, our results demonstrate the applicability of machine learning for high accuracy and efficient large-scale land model development and predictions.

58 GEOSCIENCES↗
DOE OSTI2024

Scenario storyline discovery for complex multi-actor human-natural systems

This poster was presented at the AGU Fall Meeting 2024. Abstract:Scenario analysis is a useful tool for assessing the impacts of future conditions or alternative strategies. However, the common practice of focusing on a small number of predetermined scenarios can limit our understanding of key uncertainties, and fail to represent diverse stakeholder impacts. Exploratory modeling approaches have been developed to address these issues by simulating a wide range of possible futures and system perspectives. A challenge with these approaches is that they often involve large ensemble experiments which limit interpretability and usability. We recently introduced the FRamework for Narrative Storylines and Impact Classification (FRNSIC; pronounced ``forensic''), a scenario discovery framework that helps users identify scenario storylines that capture key system dynamics and as well as important outcomes. In this poster presentation, we present training materials to support the generalizable application of the framework to other multi-actor systems with complex dynamics. Specifically, we will present a step-by-step methodological typology of tools and methods that can be used to generate and classify plausible states of the world on key metrics and consequential dynamics. The typology will also discuss potential implications of these choices and their applicability to different systems.

Colorado River↗
DOE OSTI2020

Fluidization of Group A Glass Particles: Experiments and Preliminary Validation

This work is aimed at providing reliable high-quality data from fluidization experiments. Geldart Group A glass beads are used as bed material. The fluidizing medium is air at atmospheric pressure which enters the system at 40% relative humidity. The air inlet velocity is varied over a broad range from 2 U mf to 26 U mf , where the minimum fluidization velocity, U mf , is 0.608 cm/s. There is not a significant change in the mean values of differential pressure; however, there are noticeable trends in their standard deviation values. Preliminary validation studies are performed using the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). The results from Eulerian-Eulerian (MFiX-TFM, two-fluid model) and Eulerian-Lagrangian (MFiX-PIC, particle-in-cell) formulations are compared. The work presented in this report highlights the applicability of MFiX-PIC for large-scale applications, and reveals that PIC simulation offers a suitable alternative to TFM simulation when effects due to multiple components or polydispersity are significant. PIC modeling provides a readily extendible framework for such systems. However, PIC models do rely on an empirical closure for inter-particle stress. Some solution discrepancies were evident in MFiX-PIC predictions which require further analysis. As such, the study underlines the need for a systematic approach to quantify the sources of numerical uncertainty within the PIC model. However, even with known empiricism, MFiX-PIC has demonstrated considerable potential in analyzing gas-solid systems. The results obtained are encouraging and warrant further investigation to improve the predictive capability of MFiX-PIC.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling Interactions within and between Peptide Amphiphile Supramolecular Filaments

Many peptides are able to self-assemble into one-dimensional (1D) nanostructures, such as cylindrical fibers or ribbons of variable widths, but the relationship between the morphology of 1D objects and their molecular structure is not well understood. Here, we use coarse-grained molecular dynamics (CG-MD) simulations to study the nanostructures formed by self-assembly of different peptide amphiphiles (PAs). The results show that ribbons are hierarchical superstructures formed by laterally assembled cylindrical fibers. Simulations starting from bilayer structures demonstrate the formation of filaments, whereas other simulations starting from filaments indicate varying degrees of interaction among them depending on chemical structure. These interactions are verified by observations using atomic force microscopy of the various systems. The interfilament interactions are predicted to be strongest in supramolecular assemblies that display hydrophilic groups on their surfaces, while those with hydrophobic ones are predicted to interact more weakly as confirmed by viscosity measurements. The simulations also suggest that peptide amphiphiles with hydrophobic termini bend to reduce their interfacial energy with water, which may explain why these systems do not collapse into superstructures of bundled filaments. The simulations suggest that future experiments will need to address mechanistic questions about the self-assembly of these systems into hierarchical structures, namely, the preformation of interactive filaments vs equilibration of large assemblies into superstructures.

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

Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water

Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the ab initio level, including quantum mechanical effects both for electrons and nuclei. This comes at a high computational cost, given that the structural and dynamical properties tend to require long timescales and large simulation cells. In this work, we evaluate the errors that density functional theory (DFT)-based simulations routinely incur into due time- and size-scale limitations. These errors are evaluated using neural-network-trained force fields that are accurate at the level of DFT methods. We compare different exchange and correlation potentials for properties of bulk water that require large timescales. Here we show that structural properties are less dependent on the system size and that dynamical properties such as the diffusion coefficient have a strong dependence on the simulation size and timescale. Our results facilitate comparisons of DFT-based simulation results with experiments and offer a path to discriminate between model and convergence errors in these simulations.

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

Development of HELICS-Based High-Performance Cyber-Physical Co-Simulation Framework for Distributed Energy Resources Applications

The rapid growth of distributed energy resources (DERs) has prompted increasing interest in the monitoring and control of DERs through hybrid smart grid communications resulting in the typical smart grid cyber-physical system. To fully understand the interdependency between them, we propose to integrate the Network Simulator 3 (NS3) into the High Engine for Large-Scale Infrastructure Co-Simulation (HELICS), a new open-source, cyber-physical-energy co-simulation platform. This paper aims to the development and case study of the HELICS-based high performance distribution-communication co-simulation framework for the DER coordination. The novel co-simulation framework for the NS3 integrating into the HELICS is developed. The DER monitoring application about hybrid smart grid communication network design is simulated and validated on this proposed HELICS-based cyber-physical co-simulation platform.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2023

Validation of turbulence intensity as simulated by the Weather Research and Forecasting model off the US northeast coast

We report turbulence intensity (TI) is often used to quantify the strength of turbulence in wind energy applications and serves as the basis of standards in wind turbine design. Thus, accurately characterizing the spatiotemporal variability in TI should lead to improved predictions of power production. Nevertheless, turbulence measurements over the ocean are far less prevalent than over land due to challenges in instrumental deployment, maintenance, and operation. Atmospheric models such as mesoscale (weather prediction) and large-eddy simulation (LES) models are commonly used in the wind energy industry to assess the spatial variability of a given site. However, the TI derivation from atmospheric models has not been well examined. An algorithm is proposed in this study to realize online calculation of TI in the Weather Research and Forecasting (WRF) model. Simulated TI is divided into two components depending on scale, including sub-grid (parameterized based on turbulence kinetic energy (TKE)) and grid resolved. The sensitivity of sea surface temperature (SST) on simulated TI is also tested. An assessment is performed by using observations collected during a field campaign conducted from February to June 2020 near the Woods Hole Oceanographic Institution Martha's Vineyard Coastal Observatory. Results show that while simulated TKE is generally smaller than the lidar-observed value, wind speed bias is usually small. Overall, this leads to a slight underestimation in sub-grid-scale estimated TI. Improved SST representation subsequently reduces model biases in atmospheric stability as well as wind speed and sub-grid TI near the hub height. Large TI events in conjunction with mesoscale weather systems observed during the studied period pose a challenge to accurately estimating TI from models. Due to notable uncertainty in accurately simulating those events, this suggests summing up sub-grid and resolved TI may not be an ideal solution. Efforts in further improving skills in simulating mesoscale flow and cloud systems are necessary as the next steps.

17 WIND ENERGY↗
DOE OSTI2022

Scalable Predictive Control and Optimization for Grid Integration of Large-Scale Distributed Energy Resources

Integrating a large number of distributed energy resources (DERs) into the power grid needs a scalable power balancing method. We formulate the power balancing problem as a look-ahead optimization problem to be solved sequentially by a power distribution system aggregator based on a model predictive control (MPC) framework. Solving large-scale look-ahead control problems requires proper configuration of the control steps. In this paper, to solve large-scale control problems, we propose a variable time granularity where control time steps nearby the current control step have finer resolutions. The aggregator objective includes maximization of power production revenue and minimization of power purchasing expense, renewable power curtailment, and mileage costs for energy storage and electric vehicle (EV) charging stations while satisfying system capacity and operational constraints. The control problem is formulated as a mixed-integer linear program (MILP) and solved using the XpressMP solver. We perform simulations considering a copper plate representation of a large distribution network consisting of 2507 devices (controllable DERs), including curtailable photovoltaics (PVs), energy storage batteries, EV charging stations, and buildings with heating, ventilation, and air conditioning units (HVACs). We show the effectiveness of the proposed approach in managing DERs interactively for maximum energy trading profit and local supply-demand power balancing. Finally, we demonstrate that the proposed method outperforms other benchmark controllers regarding computation time without compromising operational performance.

DER↗
DOE OSTI2023

Engineering Dynamically Decoupled Quantum Simulations with Trapped Ions

An external drive can improve the coherence of a quantum many-body system by averaging out noise sources. It can also be used to realize models that are inaccessible in the static limit, through Floquet Hamiltonian engineering. The full possibilities for combining these tools remain unexplored. We develop the requirements needed for a pulse sequence to decouple a quantum many-body system from an external field without altering the intended dynamics. Demonstrating this technique experimentally in an ion-trap platform, we show that it can provide a large improvement to coherence in real-world applications. Finally, we engineer an approximate quantum simulation of the Haldane-Shastry model, an exactly solvable paradigm for long-range interacting spins. Our results expand and unify the quantum simulation toolbox.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Scalable Predictive Control and Optimization for Grid Integration of Large-Scale Distributed Energy Resources

Integrating a large number of distributed energy resources (DERs) into the power grid needs a scalable power balancing method. We formulate the power balancing problem as a look-ahead optimization problem to be solved sequentially by a power distribution system aggregator based on a model predictive control (MPC) framework. Solving large-scale look-ahead control problems requires proper configuration of the control steps. In this paper, to solve large-scale control problems, we propose a variable time granularity where control time steps nearby the current control step have finer resolutions. The aggregator objective includes maximization of power production revenue and minimization of power purchasing expense, renewable power curtailment, and mileage costs for energy storage and electric vehicle (EV) charging stations while satisfying system capacity and operational constraints. The control problem is formulated as a mixed-integer linear program (MILP) and solved using the XpressMP solver. We perform simulations considering a copper plate representation of a large distribution network consisting of 2507 devices (control-lable DERs), including curtailable photovoltaics (PVs), energy storage batteries, EV charging stations, and buildings with heating, ventilation, and air conditioning units (HVACs). We show the effectiveness of the proposed approach in managing DERs interactively for maximum energy trading profit and local supply-demand power balancing. Finally, we demonstrate that the proposed method outperforms other benchmark controllers regarding computation time without compromising operational performance.

DER↗