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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Validation of finite element analysis strategy to investigate acoustic levitation in a two-axis acoustic levitator

A two-axis acoustic levitator can be used to generate a standing pressure wave capable of levitating solid and liquid particles at appropriate input conditions. This work proposes a simulation framework to investigate the two-axis levitation particle stability using a commercial, computational fluid dynamics software based on the harmonic solution to the acoustic wave equation. The simulation produced predictions of the standing wave that include a strong "+" shaped pattern of nodes and anti-nodes that are aligned with the levitator axes. To verify the simulation, a levitator was built and used to generate the standing wave. The field was probed with a microphone and a motorized-scanning system. After scaling the simulated pressure to the measured pressure, the magnitudes of the sound pressure level at corresponding high-pressure locations were different by no more than 5%. This is the first time a measurement of a two-axis levitator standing pressure wave has been presented and shown to verify simulations. Furthermore, as an additional verification, the authors consulted high speed camera measurements of a reference-levitator transducer, which was found to have a maximum peak-to-peak displacement of 50 +/- 5 mu m. The reference-levitator is known to levitate water at 160 dB. The system for this work was simulated to match the operation of the reference-levitator so that it produced sound pressure levels of 160 dB. This pressure was achieved when the transducer maximum peak-to-peak displacement was 50.8 mu m. The agreement between the two levitators' displacements provides good justification that the modeling approach presented here produces reliable results.

2 axis levitator↗
NASA NTRS2003

A Global, Multi-Waveband Model for the Zodiacal Cloud

This recently completed three-year project was undertaken by the PI at the University of Florida, NASA Goddard and JPL, and by the Co-I and Collaborator at the University of Florida. The funding was used to support a continuation of research conducted at the University of Florida over the last decade which focuses on the dynamics of dust particles in the interplanetary environment. The main objectives of this proposal were: To produce improved dynamical models of the zodiacal cloud by performing numerical simulations of the orbital evolution of asteroidal and cometary dust particles. To provide visualizations of the results using our visualization software package, SIMUL, simulating the viewing geometries of IRAS and COBE and comparing the model results with archived data. To use the results to provide a more accurate model of the brightness distribution of the zodiacal cloud than existing empirical models. In addition, our dynamical approach can provide insight into fundamental properties of the cloud, including but not limited to the total mass and surface area of dust, the size-frequency distribution of dust, and the relative contributions of asteroidal and cometary material. The model can also be used to provide constraints on trace signals from other sources, such as dust associated with the "Plutinos" , objects captured in the 2:3 resonance with Neptune.

Grogan, Keith↗
DOE OSTI2022

Toward the core-edge coupling of delta-f and total-f gyrokinetic models

The coupling of core reduced delta-f and edge total-f gyrokinetic models could enable a significant speed-up of the whole device modeling simulations. It is thus interesting to compare these models in the core where they will be coupled. The main difference between these models is the presence of the zeroth order term on the right-hand side of the total-f gyrokinetic equation. This term is responsible for driving a radial electric field that is also associated with Geodesic acoustic mode-like oscillations. To investigate the coupling between these models, the subsequent large-scale gyrokinetic 3D turbulence simulations have been performed starting from an already saturated gyrokinetic axisymmetric equilibria (collisions are not included). This work has also been extended to couple different axisymmetric and turbulent models available in XGC. It is shown that the radial electric field and its drive have to be taken care of consistently while coupling different models together.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Discrete Element Method Analysis for Metal Powders Used in Additive Manufacturing, and DEM Simulation Tutorial Using LIGGGHTS-PUBLIC [PowerPoint and paper]

Discrete Element Method (DEM) is a method of analysis to evaluate the dynamic interactions between granular particles. This method has been used in the pharmaceutical industry to improve the powder compaction process for tablet manufacturing. There are also applications in agriculture, food industry, and manufacturing. Direct energy deposition is an additive manufacturing technique which uses metallic powders fed through a nozzle, melted using a directed laser, and transformed into a solid object layer by layer. One way of feeding metal particles into the system involves the use of a vibrating hopper. Given a specified amplitude and frequency input, the hopper will enable the powder to travel up a path, and inject through the system with assistance from a stream of gas. The mechanical properties of a printed object can vary, depending on the characteristics of the powder flow and the particles’ as-received properties. Improved understanding of dynamic interactions of flowing powders could enable additive manufacturing components with 2D or 3D variations in mechanical properties, e.g., density. This work uses DEM simulation software to investigate the effects of particle cohesion, friction, and density on the quality of the flow by performing an angle of repose simulation, which is often used as a metric to evaluate the flowability of powders.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinetic Simulations of Electron Pre-energization by Magnetized Collisionless Shocks in Expanding Laboratory Plasmas

Collisionless shocks are common features in space and astrophysical systems where supersonic plasma flows interact, such as in the solar wind, the heliopause, and supernova remnants. Recent experimental capabilities and diagnostics allow detailed laboratory investigations of high-Mach-number shocks, which therefore can become a valuable way to understand shock dynamics in various astrophysical environments. Using 2D particle-in-cell simulations with a Coulomb binary collision operator, we demonstrate the mechanism for generation of energetic electrons and experimental requirements for detecting this process in the laboratory high-Mach-number collisionless shocks. We show through a parameter study that electron acceleration by magnetized collisionless shocks is feasible in laboratory experiments with laser-driven expanding plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Critical analysis of velocimetry methods for particulate flows from synthetic data

Particle tracking methods that extract high-fidelity particle velocity data from high speed video of particle laden flows is a common experimental technique applied to chemical processes. These measurements are used to better understand the motion of particles and fluids in complex systems and create data against which computational models are validated. However, the methods, codes, and experimental setups all have limitations. It is imperative that practitioners verify the methods and their implementation as well as understand the limitations of experimental setups. This work focuses on quantifying the visible depth of field in a high particle concentration fluidized bed. Following a precedent set by the particle imaging velocimetry community, a particle velocity field is manufactured using a computational fluid dynamics and discrete element method simulation. Photo realistic high-speed videos are rendered based on the simulated data using the three-dimensional creation software Blender. Particle velocities are extracted from the synthetic high-speed videos using three variants of Particle Tracking Velocimetry and Optical Flow Velocimetry methodologies. Here, the tracked results are then compared to the known solution, quantifying the error associated with the assumed visible depth. The results indicate that at depth of one particle diameter, all three particle tracking codes give accurate measurements, largely within 5%. However, the error increases when the full bed video measurements are compared to the known solution at one particle diameter, i.e., mimicking a validation study. Finally, for some statistics the constant depth assumption only increases the error slightly, for others significantly.

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

Statistical Learning for Nonlinear Model Reduction from Local Simulations of Stochastic and Particle- and Agent-Based Systems

Stochastic physical systems across the sciences that have very high-dimensional state spaces, with a large number of fast degrees of freedom that force direct simulators to proceed by integration steps that are orders of magnitude smaller than events of interests (e.g., particle collisions). Examples range from molecular motion to dynamics of large populations of cells. A grand challenge in the simulation and understanding of such systems is the systematic construction of accurate, interpretable, reduced models, enabling faster simulations, revealing fundamental properties of the dynamics, and predicting phenomena of interest that the original simulator could not reached with sufficient accuracy or within a given computational budget. In this projected we developed novel statistical estimation/machine learning techniques for analyzing and building empirical reduced models for important families of high-dimensional stochastic systems, in particular: - we developed techniques for estimating interaction kernels in interacting particle- and agent-based systems, which are ubiquitous in Physics, Biology and many other sciences, given observed trajectories of the system; - we developed techniques for nonlinear model reduction for high-dimensional stochastic systems that have a small number of unknown, nonlinear slow variables, and a large number of fast modes, that are possibly of large magnitude, given observed short trajectories of the system in the form of bursts of trajectories from different initial conditions; - we developed novel techniques for estimating linear dynamical systems on graphs when both the dynamics and the underlying graph are unknown, and we have a sparse set of space-time observations; - we considered the problem of estimating an unknown nonlinear observation function of a standard process (e.g. Brownian motion), so that we can recognized if an observed dynamics is "just" a nonlinear version of a known dynamics; we also developed benchmarks for learning algorithms aimed at learning and classifying diffusion processes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Internal Flow Simulation of Enhanced Performance Solid Rocket Booster for the Space Transportation System

An enhanced performance solid rocket booster concept for the space shuttle system has been proposed. The concept booster will have strong commonality with the existing, proven, reliable four-segment Space Shuttle Reusable Solid Rocket Motors (RSRM) with individual component design (nozzle, insulator, etc.) optimized for a five-segment configuration. Increased performance is desirable to further enhance safety/reliability and/or increase payload capability. Performance increase will be achieved by adding a fifth propellant segment to the current four-segment booster and opening the throat to accommodate the increased mass flow while maintaining current pressure levels. One development concept under consideration is the static test of a "standard" RSRM with a fifth propellant segment inserted and appropriate minimum motor modifications. Feasibility studies are being conducted to assess the potential for any significant departure in component performance/loading from the well-characterized RSRM. An area of concern is the aft motor (submerged nozzle inlet, aft dome, etc.) where the altered internal flow resulting from the performance enhancing features (25% increase in mass flow rate, higher Mach numbers, modified subsonic nozzle contour) may result in increased component erosion and char. To assess this issue and to define the minimum design changes required to successfully static test a fifth segment RSRM engineering test motor, internal flow studies have been initiated. Internal aero-thermal environments were quantified in terms of conventional convective heating and discrete phase alumina particle impact/concentration and accretion calculations via Computational Fluid Dynamics (CFD) simulation. Two sets of comparative CFD simulations of the RSRM and the five-segment (IBM) concept motor were conducted with CFD commercial code FLUENT. The first simulation involved a two-dimensional axi-symmetric model of the full motor, initial grain RSRM. The second set of analyses included three-dimensional models of the RSRM and FSM aft motors with four-degree vectored nozzles.

Ahmad, Rashid A.↗
DOE OSTI2025

Theory of x-ray photon correlation spectroscopy for multiscale flows

Complex multiscale flows associated with instabilities and turbulence are commonly induced under high-energy density (HED) conditions, but accurate measurement of their transport properties has been challenging. X-ray photon correlation spectroscopy (XPCS) with coherent x-ray sources can, in principle, probe material dynamics to infer transport properties using time autocorrelation of density fluctuations. Here we develop a theoretical framework for utilizing XPCS to study material diffusivity in multiscale flows. We extend single-scale shear flow theories to broadband flows using a multiscale analysis that captures shear and diffusion dynamics. Our theory is validated with simulated XPCS for Brownian particles advected in multiscale flows. We demonstrate the versatility of the method over several orders of magnitude in timescale using sequential-pulse XPCS, single-pulse x-ray speckle visibility spectroscopy (XSVS), and double-pulse XSVS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Zonal-Based Emission Source Term Model for Predicting Particulate Emission Factors in Wildfire Simulations

A physics/chemistry-based numerical model for predicting the emission of fine particles from wildfires is proposed. This model implements the fundamental mechanisms of soot formation in a combustion environment: soot nucleation, surface growth, agglomeration, oxidation, and particle fragmentation. These mechanisms occur on a scale too fine for the discretization of most wildfire models, which need to simulate landscape-scale dynamics. As a result this model implements a zonal approach, where the computed soot particle distribution is partitioned into process zones within a single resolved grid cell. These process zones include: an inception zone (for nucleation), a heating zone (for coagulation, surface growth, and fragmentation), a reaction zone (for oxidation), and a quenched zone (for atmospheric processes). Governing mechanisms are applied to the appropriate zones to predict total particle growth and emission. Additionally, the proposed model is implemented into HIGRAD/FIRETEC, a physics-based wildfire simulation code which couples interactions between fire, fuels, atmosphere, and topography on a landscape scale. Fire simulations among grasslands and conifer forests are performed and compared against experimental data for emission factors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗
DOE OSTI2024

On the Statistical Mechanics of Mass Accommodation at Liquid–Vapor Interfaces

Here we propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Fully Kinetic Shearing-box Simulations of Magnetorotational Turbulence in 2D and 3D. I. Pair Plasmas

The magnetorotational instability (MRI) is a fundamental mechanism determining the macroscopic dynamics of astrophysical accretion disks. In collisionless accretion flows around supermassive black holes, MRI-driven plasma turbulence cascading to microscopic (i.e., kinetic) scales can result in enhanced angular-momentum transport and redistribution, nonthermal particle acceleration, and a two-temperature state where electrons and ions are heated unequally. However, this microscopic physics cannot be captured with standard magnetohydrodynamic (MHD) approaches typically employed to study the MRI. In this work, we explore the nonlinear development of MRI turbulence in a pair plasma, employing fully kinetic particle-in-cell (PIC) simulations in two and three dimensions. First, we thoroughly study the axisymmetric MRI with 2D simulations, explaining how and why the 2D geometry produces results that differ substantially from 3D MHD expectations. We then perform the largest (to date) 3D simulations, for which we employ a novel shearing-box approach, demonstrating that 3D PIC models can reproduce the mesoscale (i.e., MHD) MRI dynamics in sufficiently large runs. With our fully kinetic simulations, we are able to describe the nonthermal particle acceleration and angular-momentum transport driven by the collisionless MRI. Since these microscopic processes ultimately lead to the emission of potentially measurable radiation in accreting plasmas, our work is of prime importance to understand current and future observations from first principles, beyond the limitations imposed by fluid (MHD) models. While in this first study we focus on pair plasmas for simplicity, our results represent an essential step toward designing more realistic electron–ion simulations, on which we will focus in future work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Cold-Sprayed NMC622 Composite as a Cathode for Lithium-Ion Batteries

The growing demand for high-energy, low-cost lithium-ion batteries (LIBs) to power electric vehicles (EVs) necessitates advances in both materials and manufacturing processes. Conventional cathode fabrication methods, such as slurry casting and drying, are energy-intensive and pose challenges for scalability and environmental compliance. In this study, we propose cold-spray (CS) deposition as a solvent-free approach for fabricating LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) composite cathodes. Powder blends of NMC622, poly(vinylidene fluoride) (PVDF), and carbon black (CB) are directly deposited onto stainless steel and Inconel substrates under varied gas temperatures, pressures (and thus velocities), and standoff distances. The effects of temperature on the deposit morphology, coating density, and volume are systematically investigated. Computational fluid dynamics simulations reveal that increasing the gas temperature enhances the particle velocity, narrows the spray angle, and reduces the mass concentration radially at the nozzle outlet. CS deposition results in a dense cathode microstructure, accompanied by fracture in polycrystalline NMC622 particles. X-ray diffraction analysis further verifies that there are no phase changes during the deposition process. The electrochemical performance of the cold-sprayed cathodes reveals an initial capacity of approximately 96 mAh g –1 for single-crystal NMC622 and 167 mAh g –1 for polycrystalline NMC622. While these values are modest compared to state-of-the-art slurry-cast cathodes, which typically exhibit 180–200 mAh g –1 under optimized conditions. The results demonstrate a competitive performance given the solvent-free nature of the CS process and compare favorably with tape-cast samples made from identical feedstock. In conclusion, he CS process enables the formation of dense, binder-integrated cathode coatings without the need for solvent processing, offering a promising pathway for scalable, energy-efficient dry electrode manufacturing of next-generation LIBs.

Batteries↗
DOE OSTI2025

Onset of cavitation and vapor bubble development over hydrophilic and hydrophobic surfaces

Cavitation, the formation of vapor bubbles as the liquid pressure is reduced below the saturated vapor pressure, often requires a substantial negative relative pressure in a pure liquid. Classical nucleation theory (CNT) provides an estimate for the rate of cavitation but there is often a disconnect between the predictions at the molecular scale compared to observations at the macroscale. We report on mesoscale simulations of cavitation based on many-body dissipative particle dynamics (mDPD), a coarse-grained molecular dynamics (MD), which bridges the two scales. A liquid layer is confined between smooth planar walls at a constant temperature, while the pressure is reduced slowly by expanding the wall-bounded domain. The wetting properties of the liquid are determined by the parameters of the interaction potentials. With hydrophilic walls, homogeneous nucleation is observed in the liquid bulk. As a bubble forms and grows, it creates a strong pressure pulse and oscillations that cause other bubbles that may have formed slightly later to collapse. For a nearly neutral wall with a contact angle close to 90 ° , heterogeneous nucleation occurs at the walls at a smaller negative pressure and generates weaker pressure oscillations. With hydrophobic walls or seed particles, heterogeneous nucleation readily occurs, where fluctuations and the merger of transient surface bubbles are significant.

Science & Technology - Other Topics↗
DOE OSTI2023

Hugoniot, sound speed, and phase transitions of single-crystal sapphire for pressures 0.2–2.1 TPa

Sapphire (Al 2 O 3 ) is a major constituent of the Earth's mantle and has significant contributions to the field of high-pressure physics. Constraining its Hugoniot over a wide pressure range and identifying the location of shock-driven phase transitions allows for development of a multiphase equation of state and enables its use as an impedance-matching standard in shock physics experiments. In this paper we present measurements of the principal Hugoniot and sound velocity from direct impact experiments using magnetically launched flyers on the Z machine at Sandia National Laboratories. The Hugoniot was constrained for pressures from 0.2–2.1 TPa and a four-segment piecewise linear shock-velocity–particle-velocity fit was determined. First-principles molecular dynamics simulations were conducted and agree well with the experimental Hugoniot. Sound-speed measurements identified the onset of melt between 450 and 530 GPa, and the Hugoniot fit refined the onset to 525 ± 13 GPa. A phase diagram which incorporates literature diamond-anvil cell data and melting measurements is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Building a better leapfrog

In stellar dynamical computer simulations, as well as other types of simulations using particles, time step size is often held constant in order to guarantee a high degree of energy conservation. In many applications, allowing the time step size to change in time can offer a great saving in computational cost, but variable-size time steps usually imply a substantial degradation in energy conservation. We present a meta-algorithm' for choosing time steps in such a way as to guarantee time symmetry in any integration scheme, thus allowing vastly improved energy conservation for orbital calculations with variable time steps. We apply the algorithm to the familiar leapfrog scheme, and generalize to higher order integration schemes, showing how the stability properties of the fixed-step leapfrog scheme can be extended to higher order, variable-step integrators such as the Hermite method. We illustrate the remarkable properties of these time-symmetric integrators for the case of a highly eccentric elliptical Kepler orbit and discuss applications to more complex problems.

Hut, Piet↗