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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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DOE OSTI2022

Validation of edge turbulence codes against the TCV-X21 diverted L-mode reference case

Self-consistent full-size turbulent-transport simulations of the divertor and scrape-off-layer (SOL) of existing tokamaks have recently become feasible. This enables the direct comparison of turbulence simulations against experimental measurements. In this work, we perform a series of diverted ohmic L-mode discharges on the tokamak à configuration variable (TCV) tokamak, building a first-of-a-kind dataset for the validation of edge turbulence models. This dataset, referred to as TCV-X21, contains measurements from five diagnostic systems from the outboard midplane (OMP) to the divertor targets—giving a total of 45 one- and two-dimensional comparison observables in two toroidal magnetic field directions. The experimental dataset is used to validate three flux-driven 3D fluid-turbulence models—GBS, GRILLIX and TOKAM3X. With each model, we perform simulations of the TCV-X21 scenario, individually tuning the particle and power source rates to achieve a reasonable match of the upstream separatrix value of density and electron temperature. We find that the simulations match the experimental profiles for most observables at the OMP—both in terms of profile shape and absolute magnitude—while a comparatively poorer agreement is found towards the divertor targets. The match between simulation and experiment is seen to be sensitive to the value of the resistivity, the heat conductivities, the power injection rate and the choice of sheath boundary conditions. Additionally, despite targeting a sheath-limited regime, the discrepancy between simulations and experiment also suggests that the neutral dynamics should be included. The results of this validation show that turbulence models are able to perform simulations of existing devices and achieve reasonable agreement with experimental measurements. Where disagreement is found, the validation helps to identify how the models can be improved. By publicly releasing the experimental dataset and validation analysis, this work should help to guide and accelerate the development of predictive turbulence simulations of the edge and SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks

Abstract Previous efforts to understand structure‐function relationships in high ionic conductivity materials for solid state batteries have predominantly relied on density functional theory (DFT‐) based ab initio molecular dynamics (MD). Such simulations, however, are computationally demanding and cannot be reasonably applied to large systems containing more than a hundred atoms. Here, an artificial neural network (ANN) is trained to accelerate the calculation of high accuracy atomic forces and energies used during such MD simulations. After carefully training a robust ANN for four and five element systems, nearly identical lithium ion diffusivities are obtained for Li 10 GeP 2 S 12 (LGPS) when benchmarking the ANN‐MD results with DFT‐MD. Applying the ANN‐MD approach, the effect of chlorine doping on the lithium diffusivity is calculated in an LGPS‐like structure and it is found that a dopant concentration of 1.3% maximizes ionic conductivity. The optimal concentration balances the competing consequences of effective atomic radii and dielectric constants on lithium diffusion and agrees with the experimental composition. Performing simulations at the resolution necessary to model experimentally relevant and optimal concentrations would be infeasible with traditional DFT‐MD. Systems that require a large number of simulated atoms can be studied more efficiently while maintaining high accuracy with the proposed ANN‐MD framework.

Rao, Karun K.↗

DOE OSTI2025

Modeling low cycle fatigue (LCF) of additively manufactured Hastelloy X using An accelerated crystal plasticity fatigue damage model

This paper presents a microstructure-based model for low cycle fatigue (LCF) behavior and life of Nickel-based alloy Hastelloy X manufactured using laser-powder bed fusion (L-PBF) additive manufacturing (AM). AM Hastelloy X, a solution-strengthened alloy, is tested at elevated temperature under fully reversed LCF conditions at different strain levels. A generalized plane strain finite element model is generated from electron backscatter diffraction (EBSD) characterization. The constitutive behavior of the material under fatigue is modeled using crystal plasticity and calibrated with both monotonic tensile and cyclic stress–strain data. The fatigue micro-crack initiation and propagation in the microstructure is modeled using a modified Chaboche fatigue damage model. An embedded boundary condition with a homogenous medium is used to apply the cyclic deformation and prevent numerically introduced over-constraints during fatigue simulation. A ‘cycle-jump’ method is used to accelerate the fatigue simulation and reduce the computational cost. The simulation results are compared to LCF experiments, showing satisfactory matches in cyclic stress behavior and number of cycles to macro-crack initiation for all applied strain ranges. In addition, the model illustrates the potential for quantifying microscale fatigue life impacting factors such as microstructure and surface roughness, which is needed to accurately quantify the reliability of AM components in service.

36 MATERIALS SCIENCE↗

NASA NTRS1999

What We Don't Understand About Ion Acceleration Flares

There are now strong associations between the (3)He-rich, Fe-rich ions in "impulsive" solar energetic particle (SEP) events and the similar abundances derived from gamma-ray lines from flares. Compact flares, where wave energy can predominate, are ideal sites for the study of wave-particle physics. Yet there are nagging questions about the magnetic geometry, the relation between ions that escape and those that interact, and the relative roles of cascading Alfven waves and the EMIC waves required to enhance He-3. There are also questions about the relative timing of ion and electron acceleration and of heating; these relate to the variation of ionization states before and during acceleration and during transport out of the corona. We can construct a model that addresses many of these issues, but problems do remain. Our greatest lack is realistic theoretical simulations of element abundances, spectra, and their variations. By contrast, we now have a much better idea of the acceleration at CME-driven shock waves in the rare but large "gradual" SEP events, largely because of their slow temporal evolution and great spatial extent.

Reames, Donald V.↗

DOE OSTI2020

A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPAD

The three-dimensional (3D) quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam–plasma interactions. In this algorithm, the plasma response, i.e., plasma wave wake, to a non-evolving laser or particle beam is calculated using a set of Maxwell’s equations based on the quasi-static approximate equations that exclude radiation. The plasma fields are then used to advance the laser or beam forward using a large time step. The algorithm is many orders of magnitude faster than a 3D fully explicit relativistic electromagnetic PIC algorithm. It has been shown to be capable to accurately model the evolution of lasers and particle beams in a variety of scenarios. Additionally, at the same time, an algorithm in which the fields, currents and Maxwell equations are decomposed into azimuthal harmonics has been shown to reduce the algorithmic complexity of a 3D explicit PIC algorithm to that of a 2D algorithm when the expansion is truncated while maintaining accuracy for problems with near azimuthal symmetry. This hybrid algorithm uses a PIC description in r–z and a gridless description in . We describe a novel method that combines the quasi-static and hybrid PIC methods. This algorithm expands the fields, charge and current density into azimuthal harmonics. A set of the quasi-static field equations is derived for each harmonic. The complex amplitudes of the fields are then solved using the finite difference method. The beam and plasma particles are advanced in Cartesian coordinates using the total fields. Details on how this algorithm was implemented using a similar workflow to an existing quasi-static code, QuickPIC, are presented. The new code is called QPAD for QuickPIC with Azimuthal Decomposition. Benchmarks and comparisons between a fully 3D explicit PIC code (OSIRIS), a full 3D quasi-static code (QuickPIC), and the new quasi-static PIC code with azimuthal decomposition (QPAD) are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1995

Time-dependent simulation of oblique MHD cosmic-ray shocks using the two-fluid model

Using a new, second-order accurate numerical method we present dynamical simulations of oblique MHD cosmic-ray (CR)-modified plane shock evolution. Most of the calculations are done with a two-fluid model for diffusive shock acceleration, but we provide also comparisons between a typical shock computed that way against calculations carried out using the more complete, momentum-dependent, diffusion-advection equation. We also illustrate a test showing that these simulations evolve to dynamical equilibria consistent with previously published steady state analytic calculations for such shocks. In order to improve understanding of the dynamical role of magnetic fields in shocks modified by CR pressure we have explored for time asymptotic states the parameter space of upstream fast mode Mach number, M(sub f), and plasma beta. We compile the results into maps of dynamical steady state CR acceleration efficiency, epsilon(sub c). We have run simulations using constant, and nonisotropic, obliquity (and hence spatially) dependent forms of the diffusion coefficient kappa. Comparison of the results shows that while the final steady states achieved are the same in each case, the history of CR-MHD shocks can be strongly modified by variations in kappa and, therefore, in the acceleration timescale. Also, the coupling of CR and MHD in low beta, oblique shocks substantially influences the transient density spike that forms in strongly CR-modified shocks. We find that inside the density spike a MHD slow mode wave can be generated that eventually steepens into a shock. A strong layer develops within the density spike, driven by MHD stresses. We conjecture that currents in the shear layer could, in nonplanar flows, results in enhanced particle accretion through drift acceleration.

Frank, Adam↗

NASA NTRS1990

Direct Numerical Simulations of Turbulent Convection: Variable Gravity and Uniform Rotation - Part 1

Turbulent convection may have played a major role in determining the structure and evolution of the primordial solar nebula, but current, incomplete models of convection and turbulence give very different results and remain largely untested in the absence of detailed astronomical observations. Numerical simulations provide an 'experimental' database for comparison with these models, and, to this end, direct numerical simulations of turbulent convection were performed with modifications intended to mimic some of the unique physical features of thin accretion disks, such as the primordial solar nebula: internal heating, a gravitational acceleration that is linearly proportional to the distance from midplane of the nebula, and rapid rotation. Peclet numbers in the simulations are comparable to those in solar nebula models; Rossby numbers in the simulations are an order of magnitude larger than those in solar nebula models because of the unrealistically high Prandtl and low, Reynolds numbers required to resolve all scales of the convective flow. We find that, despite the loss of buoyancy at midplane, turbulent motions easily penetrate the midplane region with little loss of intensity, providing efficient transport of heat and turbulent kinetic energy throughout the interior. A simple mixing length model modified to include rotation is found to give convective heat fluxes for the interior flow in rough agreement with the numerical simulations. We discuss these preliminary results with regard to assumptions about heating distributions and convective heat fluxes made in standard solar nebula models. More definitive comparisons with solar nebula modelling will become possible when more realistic effects of shear, density, stratification, and compression are included.

Cabot, W.↗

NASA NTRS2020

Multibody Based Digital Astronaut Dynamics Simulation

BACKGROUND: This study provides the Software, Robotics, & Simulation Division at the NASA Johnson Space Center with a verification tool for multibody dynamics simulation requiring human motion. The motivation stems from current studies of several Vibration Isolation & Stabilization(VIS)system designs that attenuate the moments and forces which would be transmitted to a spacecraft during an exercise. A multibody dynamics model for a proposed VIS was available previously[1], therefore modeling of the VIS was not needed for this work. The interest here is in creating the multibody dynamics model of an astronaut in motion which may be utilized independently or while attached to a mechanism. An existing simulation [2] that utilizes OpenSim [3,4] and an in-house multibody dynamics package (MBDyn) [5] is used in order to verify the astronaut model. The main advantage this model will have over the existing simulation is that everything will be processed in one tool. METHODS AND RESULTS: Creating the simulation required; estimation of Body Segment Inertial Parameters (BSIP),a multibody model of the human-VIS system, joint acceleration profiles, and input files for MBDyn, which is used for this analysis. The scaling factors provided by Dumas et al. [6] are utilized in estimating the BSIP. Anthropometric data are used for estimating these parameters, the Anthropometric Survey of US Army Personnel (ANSUR II) [7] was the source. The astronaut model consists of 15 bodies, 14 joints and 32 degrees of freedom, with the dynamics topology generated using the center of mass locations and anthropometric data. MBDyn has an option for prescribed joint motion (PJM), which requires joint acceleration data as input. The joint angle data is first obtained from a motion capture system and then processed through code that has been created to generate approximate joint acceleration profiles. The topology tree for the astronaut model begins at the right foot up to the pelvis where there is one branch for going down the left leg and another for the torso. The torso branch leads to branches for the arms and a leaf body for the head/neck segment. For attachment to the VIS, the heel of the right foot is connected to the VIS platform through a fixed joint, resembling a foot restraint. The left foot does not attach to the platform in order to prevent a system with a closed loop. Topology and symmetry of the astronaut model were verified through kinematic analysis. Further verification of the forces and moments transmitted to the VIS were verified against the existing simulation. There was a satisfactory level of agreement when testing a simple motion, for example, rocking back and forth. Full exercise motions are to be tested soon. The main outcome has been a novel application of MBDyn for biomechanics modeling that is now available for dynamic simulations involving human motion. The estimation of BSIP was another useful result of this study, requiring only 15 inputs for generating mass properties of a theoretical astronaut model. Expansion on this work is possible by going through an alternative route in obtaining the joint motion data. Instead of high-tech and often expensive motion capture systems, an individual may watch videos with high focus and at a slow motion for each individual segment in order to determine the initial and final time and angle for that specific degree of freedom. Synthetic trajectories may also be created if there is no video reference available.

F N Matari↗

DOE OSTI2020

INTEGRATED WORKFLOW MANAGEMENT FOR PARTICLE ACCELERATOR SIMULATION

Supercomputing systems are used for a wide range of computationally demanding tasks in many fields of science and engineering. They play a key role in numerical simulation, in which mathematical models are computed in order to simulate the behavior of physical systems. Scientists and engineers that use supercomputers for numerical simulation often have their productivity limited by the need to manually organize and manage extremely large amounts of data that are often produced and consumed by the software programs run on these systems. Recognizing these limitations, Kitware Inc. (Clifton Park, NY) and SLAC National Accelerator Laboratory (Menlo Park, CA) are developing an advanced software platform that can reduce the cognitive overhead required by knowledge workers when using supercomputers for numerical simulation. Phase I of the project is complete and includes the development of new capabilities for organizing simulation project files, improvements to the user interface and overall usability, and deployment of a “middle tier” server to sit between user desktop machines and supercomputers to offload much of the data management workload. The project also developed prototype software for executing sequences of numerical simulations, and a prototype for migrating supercomputing software to cloud-based computing systems to provide a potential alternative to supercomputers with different logistical and price-to-performance tradeoffs.

Tourtellott, John↗

NASA NTRS1991

Magnetosphere-ionosphere coupling during plasmoid evolution - First results

The influence of magnetosphere-ionosphere coupling on the dynamic evolution of the magnetotail is investigated by a three-dimensional resistive MHD code that includes the effects of the closure of field-aligned currents in a simple resistive model ionosphere. Particular emphasis is on the role of this coupling during substorm evolution and the modification of the latter by the convection driven by the ionospheric electric fields. For comparison, results are presented from a simulation which uses an infinitely conducting ionosphere but is otherwise identical. Comparison of the two simulations shows that the major impact of magnetosphere-ionospheric communication is an acceleration of magnetotail evolution. Otherwise, phenomena in the two models are qualitatively similar. It is concluded that ionospheric effects do not significantly affect substorm associated magnetotail dynamics.

Hesse, Michael↗

NASA NTRS2011

Graphics Processing Unit (GPU) Acceleration of the Goddard Earth Observing System Atmospheric Model

The Goddard Earth Observing System 5 (GEOS-5) is the atmospheric model used by the Global Modeling and Assimilation Office (GMAO) for a variety of applications, from long-term climate prediction at relatively coarse resolution, to data assimilation and numerical weather prediction, to very high-resolution cloud-resolving simulations. GEOS-5 is being ported to a graphics processing unit (GPU) cluster at the NASA Center for Climate Simulation (NCCS). By utilizing GPU co-processor technology, we expect to increase the throughput of GEOS-5 by at least an order of magnitude, and accelerate the process of scientific exploration across all scales of global modeling, including: The large-scale, high-end application of non-hydrostatic, global, cloud-resolving modeling at 10- to I-kilometer (km) global resolutions Intermediate-resolution seasonal climate and weather prediction at 50- to 25-km on small clusters of GPUs Long-range, coarse-resolution climate modeling, enabled on a small box of GPUs for the individual researcher After being ported to the GPU cluster, the primary physics components and the dynamical core of GEOS-5 have demonstrated a potential speedup of 15-40 times over conventional processor cores. Performance improvements of this magnitude reduce the required scalability of 1-km, global, cloud-resolving models from an unfathomable 6 million cores to an attainable 200,000 GPU-enabled cores.

Putnam, Williama↗

DOE OSTI2023

Stellar feedback-regulated black hole growth: driving factors from nuclear to halo scales

ABSTRACT Several recent simulations of galaxy formation predict two main phases of supermassive black hole (BH) accretion: an early, highly intermittent phase (during which BHs are undermassive relative to local scaling relations), followed by a phase of accelerated growth. We investigate physical factors that drive the transition in BH accretion in cosmological zoom-in simulations from the FIRE project, ranging from dwarf galaxies to galaxies sufficiently massive to host luminous quasars. The simulations model multichannel stellar feedback, but neglect AGN feedback. We show that multiple physical properties, including halo mass, galaxy stellar mass, and depth of the central gravitational potential correlate with accelerated BH fuelling: constant thresholds in these properties are typically crossed within ∼0.1 Hubble time of accelerated BH fuelling. Black hole masses increase sharply when the stellar surface density in the inner 1 kpc crosses a threshold $\Sigma^\star _{1\,\rm kpc}\approx 10^{9.5} \, {\rm M_{\odot }}\,{\rm kpc}^{-2}$, a characteristic value above which gravity prevents stellar feedback from ejecting gas, and similar to the value above which galaxies are observed to quench. We further show that accelerated BH growth correlates with the emergence of long-lived thin gas discs, as well as with virialization of the inner circumgalactic medium. The halo mass Mhalo ∼ 1012 M⊙ and stellar mass M* ∼ 1010.5 M⊙ at which BH growth accelerates correspond to ∼L⋆ galaxies. The fact that stellar feedback becomes inefficient at ejecting gas from the nucleus above this mass scale may play an important role in explaining why AGN feedback appears to be most important in galaxies above L⋆.

Astronomy & Astrophysics↗

NASA NTRS2017

Evolving Understanding of Antarctic Ice-Sheet Physics and Ambiguity in Probabilistic Sea-Level Projections

Mechanisms such as ice-shelf hydrofracturing and ice-cliff collapse may rapidly increase discharge from marine-based ice sheets. Here, we link a probabilistic framework for sea-level projections to a small ensemble of Antarctic ice-sheet (AIS) simulations incorporating these physical processes to explore their influence on global-mean sea-level (GMSL) and relative sea-level (RSL). We compare the new projections to past results using expert assessment and structured expert elicitation about AIS changes. Under high greenhouse gas emissions (Representative Concentration Pathway [RCP] 8.5), median projected 21st century GMSL rise increases from 79 to 146 cm. Without protective measures, revised median RSL projections would by 2100 submerge land currently home to 153 million people, an increase of 44 million. The use of a physical model, rather than simple parameterizations assuming constant acceleration of ice loss, increases forcing sensitivity: overlap between the central 90% of simulations for 2100 for RCP 8.5 (93-243 cm) and RCP 2.6 (26-98 cm) is minimal. By 2300, the gap between median GMSL estimates for RCP 8.5 and RCP 2.6 reaches >10 m, with median RSL projections for RCP 8.5 jeopardizing land now occupied by 950 million people (versus 167 million for RCP 2.6). The minimal correlation between the contribution of AIS to GMSL by 2050 and that in 2100 and beyond implies current sea-level observations cannot exclude future extreme outcomes. The sensitivity of post-2050 projections to deeply uncertain physics highlights the need for robust decision and adaptive management frameworks.

Kopp, Robert E.↗

DOE OSTI2022

Accelerated radiation transport modeling techniques for pencil beam computed tomography using gamma rays

Monte Carlo radiation transport modeling studies were performed for a compact, and high-resolution gamma-ray computed tomography system designed for imaging irradiated nuclear fuel. The system comprises a 60 Co source – chosen for its highly penetrating 1173 keV and 1332 keV gamma rays – a pair of high-aspect-ratio pencil beam collimators, and an inorganic scintillator detector. Here two acceleration methods are proposed to rapidly model a transmission type gamma-ray tomography system. The first, a variance reduction technique, is based on performing Monte Carlo simulations with a monodirectionally-biased source, sampled from a characteristic sub-volume of the full source volume. The second acceleration method is based on the deterministic calculations using the Beer–Lambert law and detector response characteristics. Comparison of simulations using acceleration approaches with analog simulations of the fully isotropic, full-volume equivalent, show that the Monte Carlo variance reduction technique gives quantitatively accurate predictions for large collimator aspect ratios while the deterministic calculations are semi-quantitative but converge close to the correct result as the collimator aspect ratio increases. As such, these techniques can be used to reduce the computational cost in generating simulated radiographs and tomographs by several orders of magnitude. Experimental validation efforts are currently underway and will be demonstrated in future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Computational Design of Alloys for Energy Technologies

Advanced materials that maintain their mechanical performance under elevated temperatures, corrosive environments, and a range of static and evolving stresses are needed to improve the efficiency and reduce the environmental impact of a wide spectrum of energy technologies. For instance, cost-efficient alloys that can withstand high temperatures (e.g., 700 °C) have a critical role in improving the efficiency and economics of power generation to support decarbonization of the energy sector; such is true of both the nuclear and fossil energy sectors. Considering both the threats of the energy crisis, namely soaring costs of greenhouse gas emission-producing energy and climate change, it is essential to increase the pace of material discovery and enable rapid paths for material qualification to advance clean energy technologies. Conventionally, alloy development has followed a slow Edisonian process that uses repeated cycles of making, characterizing, and modifying to arrive at optimum composition and processing conditions to achieve the desired component performance. This optimization is followed by the necessary stepwise materials qualification. Furthermore, the increasing adoption of sound data management and physics-informed machine learning represents the next step in the acceleration of materials design and development. In the integrated computational materials engineering (ICME) approach, computational modeling and simulation data from different length and time scales can be combined with complex microstructural details from multimodal experimental characterization and selective property testing to close the design loop for rapid alloy development.

Computational Design Of Materials↗

DOE OSTI2024

A real-time energy and cost efficient vehicle route assignment neural recommender system

Here, this paper presents a neural network recommender system algorithm for assigning vehicles to routes based on energy and cost criteria. In this work, we applied this new approach to efficiently identify the most cost-effective medium and heavy duty truck (MDHDT) powertrain technology, from a total cost of ownership (TCO) perspective, for given trips. We employ a machine learning based approach to efficiently estimate the energy consumption of various candidate vehicles over given routes, defined as sequences of links (road segments), with little information known about internal dynamics, i.e. using high level macroscopic route information. A complete recommendation logic is then developed to allow for real-time optimum assignment for each route, subject to the operational constraints of the fleet. We show how this framework can be used to (1) efficiently provide a single trip recommendation with a top-k vehicles star ranking system, and (2) engage in more general assignment problems where n vehicles need to be deployed over m (m ≤ n) trips. This new assignment system has been deployed and integrated into the POLARIS. Transportation System Simulation Tool for use in research conducted by the Department of Energy's Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium (SMART, 2024).

Energy consumption↗

NASA NTRS1984

Multi-crew Model Analytic Assessment of Landing Performance and Decision-making Demands

Some of the relative merits of the PROCRU approach to modelling multi-crew flight deck activity during approach to landing are discussed. On the basis of two realistic flight scenarios, the ability of the model to simulate different vectored approaches is demonstrated. A secondary exemplary analysis of a nominal and an accelerated final approach is performed, illustrating the potential of the expected net gain (ENGP) functions as a measure of decision-making load.

Milgram, P.↗

NASA NTRS1993

The injection and acceleration of particles in oblique shocks - A unified Monte Carlo description

Important problems are discussed concerning the effects of shock geometry on the injection of thermal particles and the process of standard Fermi particle acceleration in general. In pursuit of a self-consistent model that simultaneously describes shock structure and particle acceleration in shocks of arbitrary obliquity, a Monte Carlo simulation developed for parallel shocks is generalized to address oblique geometries. Attention is given to initial results concerning the ways in which injection and acceleration efficiency varies with obliquity and Mach number.

Baring, Matthew G.↗