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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

GPU-enabled extreme-scale turbulence simulations: Fourier pseudo-spectral algorithms at the exascale using OpenMP offloading

Fourier pseudo-spectral methods for nonlinear partial differential equations are of wide interest in many areas of advanced computational science, including direct numerical simulation of three-dimensional (3-D) turbulence governed by the Navier-Stokes equations in fluid dynamics. This paper presents a new capability for simulating turbulence at a new record resolution up to 35 trillion grid points, on the world's first exascale computer, Frontier, comprising AMD MI250x GPUs with HPE's Slingshot interconnect and operated by the US Department of Energy's Oak Ridge Leadership Computing Facility (OLCF). Key programming strategies designed to take maximum advantage of the machine architecture involve performing almost all computations on the GPU which has the same memory capacity as the CPU, performing all-to-all communication among sets of parallel processes directly on the GPU, and targeting GPUs efficiently using OpenMP offloading for intensive number-crunching including 1-D Fast Fourier Transforms (FFT) performed using AMD ROCm library calls. With 99% of computing power on Frontier being on the GPU, leaving the CPU idle leads to a net performance gain via avoiding the overhead of data movement between host and device except when needed for some I/O purposes. Memory footprint including the size of communication buffers for MPI_ALLTOALL is managed carefully to maximize the largest problem size possible for a given node count. Detailed performance data including separate contributions from different categories of operations to the elapsed wall time per step are reported for five grid resolutions, from 2048 3 on a single node to 32768 3 on 4096 or 8192 nodes out of 9408 on the system. Both 1D and 2D domain decompositions which divide a 3D periodic domain into slabs and pencils respectively are implemented. The present code suite (labeled by the acronym GESTS, GPUs for Extreme Scale Turbulence Simulations) achieves a figure of merit (in grid points per second) exceeding goals set in the Center for Accelerated Application Readiness (CAAR) program for Frontier. The performance attained is highly favorable in both weak scaling and strong scaling, with notable departures only for 2048 3 where communication is entirely intra-node, and for 32768 3 , where a challenge due to small message sizes does arise. Communication performance is addressed further using a lightweight test code that performs all-to-all communication in a manner matching the full turbulence simulation code. Performance at large problem sizes is affected by both small message size due to high node counts as well as dragonfly network topology features on the machine, but is consistent with official expectations of sustained performance on Frontier. Overall, although not perfect, the scalability achieved at the extreme problem size of 32768 3 (and up to 8192 nodes — which corresponds to hardware rated at just under 1 exaflop/sec of theoretical peak computational performance) is arguably better than the scalability observed using prior state-of-the-art algorithms on Frontier's predecessor machine (Summit) at OLCF. New science results for the study of intermittency in turbulence enabled by this code and its extensions are to be reported separately in the near future.

3D fast Fourier transform↗
DOE OSTI2025

Derivation of physical equations for high-speed laser welding using large language models

It is challenging to formulate complex physical phenomena that occur in a manufacturing process, particularly when the available data are limited, rendering conventional data-driven approaches ineffective. This study aims to predict humping onset in high-speed laser welding by introducing a novel framework, namely text-to-equations generative pre-trained transformer (T2EGPT). This method leverages the capabilities of large language models (LLMs), in combination with sparse experimental data and enriched literature data, to derive an interpretable and generalizable equation for predicting humping initiation. By capturing key correlations among physical parameters, T2EGPT generates a compact and dimensionless expression that accurately predicts hump formation. The equation reveals that humping arises from the interplay between inertia-driven backward melt flow and capillary-driven surface stabilization, where inertial forces drive molten metal backward and capillary forces resist surface deformation. Furthermore, compared to traditional data-driven models, T2EGPT demonstrates enhanced predictive accuracy and cross-material transferability. More broadly, this study highlights the potential of LLMs to integrate textual information with data-driven discovery, enabling the extraction of physical laws in data-scarce scientific domains.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Harmony code

Harmony is a finite element ALE code for solving the equations of fluid dynamics for single-material flows with arbitrary mesh motion in three dimensional geometry.

Chiravalle, Vincent↗
DOE OSTI2023

Mixing in Low Reynolds Number Reacting Impinging Jets in Crossflow

Previous efforts to model uranyl fluoride formation in an impinging jet gas reactor underpredicted spatial mixing and overpredicted chemical conversion into particulates. The previous fluid dynamics model was based on the solution of the Reynolds Averaged Navier Stokes equations. After simulating fluid dynamics, aerosol dynamics were superimposed onto CFD-simulated gas reactant species concentrations. The current work explores the influence of complex unsteady flow features on the overall flow physics and chemistry for a low Reynolds number, opposed flow, impinging jet gas reactor where there is a low Reynolds number cross flow. The objective of this study was to assess the impact of model formulation on scalar mixing and transport. Here, transient flow simulations were performed using Scale Resolving Simulations. Large-Eddy Simulations with the dynamic Smagorinsky turbulence model were performed along with simulations which directly resolved the flow. Average and root-mean-square (RMS) velocities and species concentrations were computed along with modeled and resolved turbulence kinetic energy (TKE), modeled turbulence dissipation, and modeled turbulent viscosity. Lagrangian flow tracers were also used to quantify species concentrations along path lines emanating from the jet tips. Transient simulation data were compared to results from RANS simulations using the k-ω shear stress transport (SST) model and Reynolds Stress Model (RSM). Transient simulations showed spatial mixing patterns which were more consistent with experimental data and helped elucidate the process of particle formation observed in experiments.

42 ENGINEERING↗
DOE OSTI2022

Assessing physics of ion temperature gradient turbulence via hierarchical reduced-model representations

In this work, the saturation physics of ion temperature gradient (ITG) turbulence is probed by studying how amplitudes and scalings with key parameters vary across a hierarchy of reduced models. The models derive from nonlinear fluid equations for toroidal ITG turbulence under approximations to the mode coupling interactions in wavenumber space and the representation of turbulent decorrelation. Mode coupling approximations include local-in-wavenumber treatments like the spectral density of flux in quasilinear theory, a truncation to three nonlinearly interacting waves, and the interactions in a cascade to high radial wavenumber mediated by a single zonal flow. Turbulent decorrelation treatments are based on the triplet correlation time with and without eddy damping. Model fidelity is assessed by the scalings and magnitudes of the squared amplitudes of unstable mode, stable mode, and zonal flow with respect to the flow-damping rate and temperature gradient. It is shown that all models reproduce fundamental scalings, provided they incorporate the coupling of unstable mode, stable mode, and zonal flow. Accurate amplitude prediction requires eddy damping in the triplet correlation time and proper representation of the zonal-flow drive by interactions associated with the radial wavenumber cascade.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Validation and parameterization of a novel physics-constrained neural dynamics model applied to turbulent fluid flow

We report, in fluid physics, data-driven models to enhance or accelerate time to solution are becoming increasingly popular for many application domains, such as alternatives to turbulence closures, system surrogates, or for new physics discovery. In the context of reduced order models of high-dimensional time-dependent fluid systems, machine learning methods grant the benefit of automated learning from data, but the burden of a model lies on its reduced-order representation of both the fluid state and physical dynamics. In this work, we build a physics-constrained, data-driven reduced order model for Navier–Stokes equations to approximate spatiotemporal fluid dynamics in the canonical case of isotropic turbulence in a triply periodic box. The model design choices mimic numerical and physical constraints by, for example, implicitly enforcing the incompressibility constraint and utilizing continuous neural ordinary differential equations for tracking the evolution of the governing differential equation. We demonstrate this technique on a three-dimensional, moderate Reynolds number turbulent fluid flow. In assessing the statistical quality and characteristics of the machine-learned model through rigorous diagnostic tests, we find that our model is capable of reconstructing the dynamics of the flow over large integral timescales, favoring accuracy at the larger length scales. More significantly, comprehensive diagnostics suggest that physically interpretable model parameters, corresponding to the representations of the fluid state and dynamics, have attributable and quantifiable impact on the quality of the model predictions and computational complexity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Scaling patch analysis of planar turbulent mixing layers

Proper scales for the mean flow and Reynolds shear stress in planar turbulent mixing layers are determined from a scaling patch analysis of the mean continuity and momentum equations. By seeking an admissible scaling of the mean continuity equation, a proper scale for the mean transverse flow is determined as V ref =(dδ/dx)U ref , where dδ/dx is the growth rate of the mixing layer width and U ref =U h –U l is the difference between the velocity of the high speed stream U h and the velocity of the low speed stream U l . By seeking an admissible scaling for the mean momentum equation, a proper scale for the kinematic Reynolds shear stress is determined as R uv,ref =U avg V ref =[$\frac{1}{2A_u}$$\frac{dδ}{dx}$]$U^{2}_{ref}$ where A u $_{=}^{def}$(U h –U l )/(U h +U l ) is the normalized velocity difference that emerges naturally in the admissible scaling of the mean momentum equation. Self-similar equations for the scaled mean transverse flow V* and Reynolds shear stress $R^{*}_{uv}$=R uv /R uv,ref are derived from the mean continuity and mean momentum equations. Finally, approximate equations for V* and $R^{*}_{uv}$ are developed and found to agree well with experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Magnetized laser–plasma interactions in high-energy-density systems: Parallel propagation

In this study, we investigate parametric processes in magnetized plasmas, driven by a large-amplitude pump light wave. Our focus is on laser–plasma interactions relevant to high-energy-density (HED) systems, such as the National Ignition Facility and the Sandia MagLIF concept. We present a self-contained derivation of a “parametric” dispersion relation for magnetized three-wave interactions, meaning the pump wave is included in the equilibrium, similar to the unmagnetized work of Drake et al., Phys. Fluids 17, 778 (1974). For this, we use a multi-species plasma fluid model and Maxwell's equations. The application of an external B field causes right- and left-polarized light waves to propagate with differing phase velocities. This leads to Faraday rotation of the polarization, which can be significant in HED conditions. Phase-matching and linear wave dispersion relations show that Raman and Brillouin scattering have modified spectra due to the background B field, though this effect is usually small in systems of current practical interest. We study a scattering process we call stimulated whistler scattering, where a light wave decays to an electromagnetic whistler wave (ω≲ω ce ) and a Langmuir wave. This only occurs in the presence of an external B field, which is required for the whistler wave to exist.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Nonlinear evolution, propagation, electron-trapping, and damping effects of ion-acoustic solitons using fully kinetic PIC simulations

We investigate ion acoustic solitary waves (solitons) of varying amplitudes in a one-dimensional plasma using fully kinetic particle-in-cell simulations. The initial soliton conditions are based on the Korteweg–de Vries (KdV) equation, treating ions as a cold species and electrons with finite temperature. Our findings reveal that KdV solitons evolve nonlinearly to a saturated state at higher amplitude, deviating from KdV predictions for ion density and electric potential, and from the Boltzmann relation for electron density. At this saturated state, the KdV model cannot accurately describe the soliton behavior. For small amplitudes, Sagdeev's model describes the saturated state, but not the soliton width; for larger amplitudes, it models the width accurately, but not the amplitude. These discrepancies arise from assuming a Boltzmann relation for electron density, while electron trapping creates non-Boltzmann densities—a deviation that increases with soliton amplitude. Additionally, we observe that the soliton amplitude oscillates roughly at the electron bounce frequency. The soliton is better described by Schamel's electron density formulation and a modified KdV equation incorporating electron trapping. The soliton velocity matches best with predictions from Sagdeev's and Schamel's models. Moreover, the soliton speed–amplitude relationship differs from existing theoretical predictions. Finally, we find minimal ion and electron Landau damping effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Comparing matching prescriptions between pre-equilibrium and hydrodynamic models in high-energy nuclear collisions

Abstract State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state after which fluid dynamics can be applied meaningfully. A known issue is the mismatch between the equation of state in the fluid-dynamical evolution and the effective one in the previous stage, which leads to discontinuities at the interface between the two models. Here we introduce a new matching prescription at this interface, based on the entropy, and we compare it with the standard one relying on local energy conservation. We study the behavior of various quantities at the switching time between the models and investigate a number of final-state hadronic observables. For the latter, we show that they are not modified significantly by the choice of matching prescription, provided an appropriate normalization is chosen for the initial state. In turn, our approach reduces sizeably the ratio of bulk over thermodynamic pressure at the beginning of the fluid-dynamical stage.

Borghini, Nicolas (ORCID:0000000239063258)↗
DOE OSTI2023

Revisiting the empirical particle-fluid coupling model used in DEM-CFD by high-resolution DEM-LBM-IMB simulations: A 2D perspective

The work investigates the applicability of the unresolved Computational Fluid Dynamics and Discrete Element Method (CFDDEM) technique based on empirical equations for fluid-particle coupling. We first carry out a series of representative volume element simulations using the high-resolution particle-resolved Lattice Boltzmann method and Discrete Element Method (LBMDEM) coupled by an Immersed Moving Boundary (IMB) scheme. Then, we compare the results obtained by both LBMDEM and empirical equations used in unresolved CFDDEM with analytical solutions. It is found that the existing empirical equations used in solving fluid-particle interactions in 2D CFDDEM fail to accurately calculate the hydrodynamic force applied to solid particles. The underlying reason is that the existing empirical models are obtained based on 3D experimental results and thus are not applicable to 2D problems. Based on the simulation results, a new drag coefficient model is then proposed. The estimated drag forces using the new model are compared favourably with the simulated ones, indicating the good performance of the proposed model.

42 ENGINEERING↗
DOE OSTI2026

GenASiS: General Astrophysical Simulation System. II. Self-gravitating Baryonic Matter*

GenASiS (General Astrophysical Simulation System) is a code being developed initially and primarily, though not exclusively, for the simulation of core-collapse supernovae on the world's leading capability supercomputers. This paper---the second in a series---documents capabilities for Newtonian self-gravitating fluid dynamics, including tabulated microphysical equations of state treating nuclei and nuclear matter (`baryonic matter'). Computation of the gravitational potential of a spheroid, and simulation of the gravitational collapse of dust and of an ideal fluid, provide tests of self-gravitation against known solutions. In multidimensional computations of the adiabatic collapse, bounce, and explosion of spherically symmetric pre-supernova progenitors---which we propose become a standard benchmark for code comparisons---we find that the explosions are prompt and remain spherically symmetric (as expected), with an average shock expansion speed and total kinetic energy that are inversely correlated with the progenitor mass at the onset of collapse and the compactness parameter.

Cardall, Christian [ORNL] (ORCID:000000020086105X)↗
DOE OSTI2022

Machine learning changes the rules for flux limiters

Learning to integrate non-linear equations from highly resolved direct numerical simulations has seen recent interest for reducing the computational load for fluid simulations. Here, we focus on determining a flux-limiter for shock capturing methods. Focusing on flux limiters provides a specific plug-and-play component for existing numerical methods. Since their introduction, an array of flux limiters has been designed. Using the coarse-grained Burgers' equation, we show that flux-limiters may be rank-ordered in terms of their log-error relative to high-resolution data. We then develop a theory to find an optimal flux-limiter and present flux-limiters that outperform others tested for integrating Burgers' equation on lattices with [Formula: see text], and 2x, 3x, 4x, and 8x coarse-grainings. We train a continuous piecewise linear limiter by minimizing the mean-squared misfit to six-grid point segments of high-resolution data, averaged over all segments. While flux limiters are generally designed to have an output of φ(r) = 1 at a flux ratio of r = 1, our limiters are not bound by this rule and yet produce a smaller error than standard limiters. Here we find that our machine learned limiters have distinctive features that may provide new rules-of-thumb for the development of improved limiters. Additionally, we use our theory to learn flux-limiters that outperform standard limiters across a range of values (as opposed to at a specific fixed value) of coarse-graining, number of discretized bins, and diffusion parameter. This demonstrates the ability to produce flux limiters that should be more broadly useful than standard limiters for general applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quantum kinetic modeling of KEEN waves in a warm-dense regime

We report the first fully kinetic, quantum study of kinetic electrostatic electron nonlinear (KEEN) waves, showing that quantum diffraction systematically erodes the classical trapping mechanism, narrows harmonic locking to the fundamental, and hastens post-drive decay. Electrons are evolved with a second-order Strang-split 1D1V Wigner–Poisson solver that couples conservative semi-Lagrangian WENO advection to an analytic Fourier space update for the non-local Wigner term, while ions remain classical. We focus on collisionless dynamics in a weakly coupled regime, providing a controlled baseline before collisional extensions. Short, frequency-tuned ponderomotive pulses drive KEEN formation in a uniform Maxwellian plasma; as the dimensionless quantum parameter H rises from the classical limit to values relevant to warm-dense matter, doped semiconductors, and 2D electron systems, the drive threshold increases, higher harmonics are damped, trapped electron vortices diffuse, and the subplasma electrostatic energy relaxes to a lower stationary level, as confirmed by continuous wavelet analysis. These microscopic changes carry macroscopic weight. Ignition-scale capsules now compress matter to regimes where the electron de Broglie wavelength rivals the Debye length, making classical kinetic descriptions insufficient. By extending KEEN physics into this quantum domain, our results offer a potential diagnostic of non-equilibrium electron dynamics for next-generation inertial-confinement designs and high-energy-density platforms, indicating that predictive fusion modeling may benefit from the integration of kinetic fidelity with quantum effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulating the filamentation of smoothed laser beams with three-dimensional nonlinear dynamics

In a plasma, the ponderomotive force of an inhomogeneous electromagnetic field expels plasma from regions of high intensity. When a laser propagates through a plasma, this force creates density wells that subsequently modify the index of refraction. The beam refracts and focuses into these wells and may filament. In extreme cases, the laser beam will spray due to increasing angular divergence of the beam. The threshold for ponderomotive self-focusing is well established for isolated laser hotspots or speckles. Here, we define a practical threshold for characterizing the filamentation of thousands of speckles that are found in the focal plane of high-power laser beams spatially smoothed with random phase plates as used at high energy and power laser facilities studying inertial confinement fusion. This threshold is tested against three-dimensional simulations of speckled laser light propagating through plasma. Four metrics are applied to assess filamentation: the fraction of power above five times the average intensity, an effective f-number, the mean-squared perpendicular wavenumber, and the fraction of rarefied density with deviation from the initial density exceeding | δn/ n| = 0.1. The speckled beams studied are generated by random phase plates, both with and without additional polarization smoothing, in a parameter regime of relevance to indirect drive experiments. While filamentation has been discussed extensively in the literature, we believe this to be the first published simulation study with three-dimensional nonlinear hydrodynamics that addresses the onset threshold of ponderomotive filamentation and establishes the lengths and time scales necessary to reach a statistical steady state.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of Coulomb collisions on lower hybrid drift waves inside a laboratory reconnection current sheet

We have developed a local, linear theoretical model for lower hybrid drift waves that can be used for plasmas in the weakly collisional regime. Two cases with typical plasma and field parameters for the current sheet of the magnetic reconnection experiment have been studied. For a case with a low electron beta (β e =0.25, high guide field case), the quasi-electrostatic lower hybrid drift wave is unstable, while the electromagnetic lower hybrid drift wave has a positive growth rate for a high-β e case (β e =8.9, low guide field case). For both cases, including the effects of Coulomb collisions reduces the growth rate but collisional impacts on the dispersion and growth rate are limited (≲20%).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hybrid-gyrokinetic simulations of low- n toroidal Alfvén eigenmodes using gKPSP

Here, we report a benchmark study of toroidal Alfvén eigenmode (TAE) simulation using the hybrid-gyrokinetic code GyroKinetic Plasma Simulation Program (gKPSP). A simulation capability for energetic particles based on the gyrokinetic δf method has been newly implemented in the gKPSP code. Benchmark simulations have been performed in both circular and realistic tokamak geometries. Good agreement has been found with previously reported results, demonstrating the new capability of the gKPSP code. We have investigated the effects of the distribution function on TAE stability by examining both isotropic and anisotropic slowing-down distributions of energetic particles. The slowing-down distribution produces a higher linear growth rate than a Maxwellian distribution, while a growth rate scan with the anisotropy shows an opposite trend. This can be attributed to competition between Landau damping and the linear drive, which are correlated with the fraction of resonant passing particles and their distribution in phase space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Fluid and hybrid simulations of the ionization instabilities in Hall thruster

Low-frequency axial oscillations in the range of 5–50 kHz stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large-scale oscillations of neutral and plasma density, the exact mechanism(s) of the instabilities remain unclear. To gain further insight into the physics of the breathing mode and evaluate the role of kinetic effects, a one-dimensional time-dependent full nonlinear low-frequency model describing neutral atoms, ions, and electrons is developed in full fluid formulation and compared to the hybrid model in which the ions and neutrals are kinetic. Both models are quasi-neutral and share the same electron fluid equations that include the electron diffusion, mobility across the magnetic field, and the electron energy evolution. The ionization models are also similar in both approaches. Further, the predictions of fluid and hybrid simulations are compared for different test cases. Two main regimes are identified in both models: one with pure low-frequency behavior and the other one, where the low-frequency oscillations coexist with high-frequency oscillations in the range of 100–200 kHz, with the characteristic time scale of the ion channel fly-by time, 100–200 kHz. The other test case demonstrates the effect of a finite temperature of injected neutral atoms, which has a substantial suppression effect on the oscillation amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗