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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
NASA NTRS2011

Dynamic Black-Level Correction and Artifact Flagging for Kepler Pixel Time Series

Methods applied to the calibration stage of Kepler pipeline data processing [1] (CAL) do not currently use all of the information available to identify and correct several instrument-induced artifacts. These include time-varying crosstalk from the fine guidance sensor (FGS) clock signals, and manifestations of drifting moire pattern as locally correlated nonstationary noise, and rolling bands in the images which find their way into the time series [2], [3]. As the Kepler Mission continues to improve the fidelity of its science data products, we are evaluating the benefits of adding pipeline steps to more completely model and dynamically correct the FGS crosstalk, then use the residuals from these model fits to detect and flag spatial regions and time intervals of strong time-varying black-level which may complicate later processing or lead to misinterpretation of instrument behavior as stellar activity.

Kolodziejczak, J. J.↗
DOE OSTI2020

Implicit fast sweeping method for hyperbolic systems of conservation laws

Implicit time-accurate methods are often used to integrate stiff problems where explicit schemes impose severe time step restrictions. This paper presents an efficient numerical framework based on the Fast Sweeping Method (FSM) for solving linear and nonlinear hyperbolic systems of conservation laws. The solution at each discrete location is computed by sweeping the numerical domain in several predetermined directions that follow the causality of the characteristic families. The use of a fractional step strategy eliminates the need for a solution selection criterion while one-sided stencils limit the number of sweeps to at most 2 d for d space dimensions. This work focuses on the first-order implicit upwind method since it constitutes the building block for high-order conservative schemes. For problems where the degree of stiffness evolves over time, implicit-explicit hybridization can be accomplished with the same algorithm by simply switching the stencil at each time level. As opposed to traditional implicit solvers, the sweeping method does not require a local time linearization of the fluxes thereby preserving the nonlinear stability properties of the original implicit scheme. It also avoids the large computational and memory requirements associated with solving large block-diagonal systems of equations. Here, a series of one- and two-dimensional test cases are presented for the inviscid Burgers' equation and the reactive Euler equations. The results indicate that the implicit FSM can allow a major reduction in the number of time steps even in the presence of discontinuous solution profiles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗
NASA NTRS1980

Improved local linearization algorithm for solving the quaternion equations

The objective of this paper is to develop a new and more accurate local linearization algorithm for numerically solving sets of linear time-varying differential equations. Of special interest is the application of this algorithm to the quaternion rate equations. The results are compared, both analytically and experimentally, with previous results using local linearization methods. The new algorithm requires approximately one-third more calculations per step than the previously developed local linearization algorithm; however, this disadvantage could be reduced by using parallel implementation. For some cases the new algorithm yields significant improvement in accuracy, even with an enlarged sampling interval. The reverse is true in other cases. The errors depend on the values of angular velocity, angular acceleration, and integration step size. One important result is that for the worst case the new algorithm can guarantee eigenvalues nearer the region of stability than can the previously developed algorithm.

Yen, K.↗
DOE OSTI2023

The DESC stellarator code suite Part 3: Quasi-symmetry optimization

The DESC stellarator optimization code takes advantage of advanced numerical methods to search the full parameter space much faster than conventional tools. Only a single equilibrium solution is needed at each optimization step thanks to automatic differentiation, which efficiently provides exact derivative information. A Gauss–Newton trust-region optimization method uses second-order derivative information to take large steps in parameter space and converges rapidly. With just-in-time compilation and GPU portability, high-dimensional stellarator optimization runs take orders of magnitude less computation time with DESC compared to other approaches. This paper presents the theory of the DESC fixed-boundary local optimization algorithm along with demonstrations of how to easily implement it in the code. Example quasi-symmetry optimizations are shown and compared to results from conventional tools. Three different forms of quasi-symmetry objectives are available in DESC, and their relative advantages are discussed in detail. In the examples presented, the triple product formulation yields the best optimization results in terms of minimized computation time and particle transport. This paper concludes with an explanation of how the modular code suite can be extended to accommodate other types of optimization problems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Entanglement properties of SU(2) gauge theory

Understanding how isolated quantum systems thermalize is central to both fundamental physics and the development of quantum technologies. In this Perspective, we present recent and new results on thermalization in nonabelian gauge theory from exact real-time simulations of two-dimensional lattice models. We discuss tests of the eigenstate thermalization hypothesis, entanglement entropy dynamics, the absence of persistent non-thermal states, spectral signatures, and measures of quantum complexity. Our new results include a two-step thermalization process in localized regions and the role of higher gauge field representations. These findings suggest that thermalization in gauge theories may offer a test case for quantum advantage.

information theory and computation↗
NASA NTRS1977

Comparisons among second-order, fourth-order, and pseudospectral advection techniques in a mesoscale numerical model

The reported investigation is concerned with mesoscale squall-line simulation utilizing numerical techniques. Particular attention is given to fourth-order results and their implications for the dynamical evolution of mesoscale squall-line systems which contain severe local storms. An adiabatic inviscid set of prognostic equations is utilized in a z coordinate system for the fundamental experiment. The fourth-order advection is employed for all time-dependent equations. The Euler-backward time marching scheme is utilized with a 60 second time step. The horizontal mesh length is 42 km. Horizontal diffusion is accomplished by utilizing a smoother-desmoother. Lateral boundary conditions are designed to reduce the development of strong gradients in dependent variables near the boundaries by bringing interior values from the grid to the boundaries.

Kaplan, M.↗
NASA NTRS1986

Viscous compressible flow direct and inverse computation and illustrations

An algorithm for laminar and turbulent viscous compressible two dimensional flows is presented. For the application of precise boundary conditions over an arbitrary body surface, a body-fitted coordinate system is used in the physical plane. A thin-layer approximation of tne Navier-Stokes equations is introduced to keep the viscous terms relatively simple. The flow field computation is performed in the transformed plane. A factorized, implicit scheme is used to facilitate the computation. Sample calculations, for Couette flow, developing pipe flow, an isolated airflow, two dimensional compressor cascade flow, and segmental compressor blade design are presented. To a certain extent, the effective use of the direct solver depends on the user's skill in setting up the gridwork, the time step size and the choice of the artificial viscosity. The design feature of the algorithm, an iterative scheme to correct geometry for a specified surface pressure distribution, works well for subsonic flows. A more elaborate correction scheme is required in treating transonic flows where local shock waves may be involved.

Yang, T. T.↗
NASA NTRS1996

Real-Time Visualization of an HPF-based CFD Simulation

Current time-dependent CFD simulations produce very large multi-dimensional data sets at each time step. The visual analysis of computational results are traditionally performed by post processing the static data on graphics workstations. We present results from an alternate approach in which we analyze the simulation data in situ on each processing node at the time of simulation. The locally analyzed results, usually more economical and in a reduced form, are then combined and sent back for visualization on a graphics workstation.

Kremenetsky, Mark↗
NASA NTRS2021

Porosity Detection and Localization During Composite Cure Inside an Autoclave Using Ultrasonic Inspection

Composite materials offer unique benefits in aerospace applications such as increased strength-to-weight ratio and improved fatigue properties. They are increasingly being used in major commercial aircraft programs. However, current processing methods can lead to defects in composite parts, which must be detected using post-manufacturing inspection methods. Porosity (i.e., pores, voids) is a critical defect from the cure process that is detrimental to performance of the composite part. It is therefore necessary to understand and eliminate the formation of porosity defects. At NASA Langley Research Center, an in-situ cure monitoring system was developed to detect porosity defects as they form in real-time inside an autoclave. A capability to directly detect and localize porosity within a composite during cure did not exist before. This study is focused on an elevated-temperature ultrasonic inspection system to detect porosity defects in composites during autoclave cure. The ultrasonic inspection system operated inside an autoclave within an enclosure cooled by intermittent liquid nitrogen (LN_2) injections. A high-temperature, 2.25 MHz, transducer transmitted ultrasonic waves through the tool plate and into the composite part and measured the amplitude and time of flight of the reflected waves with a 1 mm × 1 mm step size/areal resolution. Porosity was observed via the ultrasonic reflections, which experienced increased attenuation in regions of high porosity. Distinct regions of increased porosity were present due to uneven pressure across the panel, which was driven by an intentional misfit between the flat caul plate and the tapered composite panel with ply drops. The results were validated by post-cure ultrasonic inspection and micrographs. The in-situ inspection system was able to successfully provide porosity detection and localization in the tapered ply-drop panel. The successful results indicate the promise of this system for future implementation in the manufacturing of composite structures for aerospace applications.

Composites↗
DOE OSTI2024

Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?

Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation in both molten and aqueous environments using enhanced sampling of all-atom molecular dynamics with deep-learning-based estimation of reaction coordinates. By incorporating various structural order parameters and learning the reaction coordinate as a function thereof, we achieve significantly improved sampling relative to traditional ad hoc descriptions of what drives nucleation, particularly in an aqueous medium. Our results reveal a one-step nucleation mechanism in both environments, with reaction coordinate analysis highlighting the importance of local ion density in distinguishing solid and liquid states. However, although fluctuations in the local ion density are necessary to drive nucleation, they are not sufficient. Our analysis shows that near the transition states, descriptors such as enthalpy and local structure become crucial. Furthermore, our protocol proposed here enables robust nucleation analysis and phase sampling and could offer insights into nucleation mechanisms for generic small molecules in different environments.

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

Superresolved Motions of Single Molecular Catalysts during Polymerization Show Wide Distributions

The motion of single molecular ruthenium catalysts during and after single turnover events of ring-opening metathesis polymerization is imaged through single-molecule superresolution tracking with a positional accuracy of ±32 nm. This tracking is achieved through the real-time incorporation of spectrally tagged monomer units into active polymer chain ends during living polymerization; thus, by design, only active-catalyst motion is detected and imaged, without convolution by inactive catalysts. The catalysts show diverse individualistic diffusive behaviors with respect to time that persist for up to 20 s. Catalysts occupy three mobility populations: quasi-stationary (23%), intermediate (53%, 65 nm), and large (24%, 145 nm) step sizes. Differences in catalyst mobility populations also exist between individual aggregates (p < 0.001). Such differential motion indicates widely different local catalyst microenvironments during the catalytic turnover. These mobility differences are uniquely observable through single-catalyst microscopy and are not measurable through traditional ensemble analytical techniques for characterizing the behavior of molecular catalysts, such as nuclear magnetic resonance spectroscopy. The measured distributions of active molecular catalyst motions would not be readily predictable through modeling or first-principles, and the range likely impacts individual catalyst turnover rate and selectivity. This range plausibly contributes to property distributions observable in bulk polymers, such as molecular weight polydispersity (e.g., 1.9 in this system), leading to a revised understanding of the mechanistic, microscale origins of macroscale polymer properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

A multi-element vortex lattice method for calculating the geometry and effects of a helicopter rotor wake in forward flight

A method is described for the analysis of the unsteady, incompressible potential flow associated with a helicopter rotor and it's wake in forward flight. This method is particularly useful in low advance ratio flight due to the major contribution, in the near field, of the deformed wake. The rotor geometry is prescribed and the unsteady wake geometry is computed from the local flow perturbation velocities. The wake is modeled as a full vortex lattice. The rotor geometry is arbitrary and several rotor blades can be represented. The unsteady airloads on the rotor blades are computed in the presence of the deformed rotor wake by a time-stepping technique. Solution for the load distribution on the blade surfaces is found by prescribing boundary conditions in a reference system which rotates with the blade tips. Transformation tensors are used to describe the contribution of the wake in the inertial system to the rotor in the rotating reference system. The effects of blade cyclic pitch variation are computed using a rotation tensor. The deformation of the wake is computed in the inertial frame. The wake is started impulsively from rest, allowing a natural convection of the wake with time.

Berry, John D.↗
DOE OSTI2023

PERKS: a Locality-Optimized Execution Model for Iterative Memory-bound GPU Applications

Iterative memory-bound solvers commonly occur in HPC codes. Typical GPU implementations have a loop on the host side that invokes the GPU kernel as much as time/algorithm steps there are. The termination of each kernel implicitly acts the barrier required after advancing the solution every time step. We propose an execution model for running memory-bound iterative GPU kernels: PERsistent KernelS (PERKS). In this model, the time loop is moved inside persistent kernel, and device-wide barriers are used for synchronization. We then reduce the traffic to device memory by caching subset of the output in each time step in the unused registers and shared memory. PERKS can be generalized to any iterative solver: they largely independent of the solver's implementation. We explain the design principle of PERKS and demonstrate effectiveness of PERKS for a wide range of iterative 2D/3D stencil benchmarks (geomean speedup of 2.12x for 2D stencils and 1.24x for 3D stencils over state-of-art libraries), and a Krylov subspace conjugate gradient solver (geomean speedup of 4.86x in smaller SpMV datasets from SuiteSparse and 1.43x in larger SpMV datasets over a state-of-art library). All PERKS-based implementations available at: https://github.com/neozhang307/PERKS.

Zhang, Lingqi↗
DOE OSTI2025

Current activated reactive ultrafast joining (CARUJ) of silicon carbide

In this work we propose and demonstrate a novel approach for rapid fabrication of ceramic-ceramic joint assemblies, using sintered Silicon Carbide (SiC) as an initial example. Current Activated Reactive Ultrafast Joining (CARUJ) utilizes resistive heating of carbon-based materials to apply localized heat at or around the joint zone at heating rates of 101– 103 °C/min. CARUJ is used to fabricate SiC-SiC joints with a Si-SiC interface using minimal pressure (1–2 MPa) at time scales considerably shorter (several minutes opposed to hours) than conventional approaches for similar systems. The reaction of an interfacial precursor based on elemental silicon and carbon leads to in-situ SiC formation to produce a continuous and dense bond in a single step. Measured average joint strengths of roughly 15 MPa are achieved when tested in single lap offset (SLO) compressive shear. Optional additions of refractory metals such as molybdenum can be utilized to introduce secondary inclusions such as MoSi 2 within the joint interface. We further demonstrate SiC-SiC joining using Active Brazing Alloys (ABA) and proof of concept joining of tubular geometries. The localized and rapid heat application realizes a versatile material joining technique that could be extended for joining components at the plant site.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Error Analysis on Numerical Integration Algorithms in a Hypoelasticity Framework

This report determines local truncation errors for common stress integration algorithms used in explicit finite element codes with hypoelastic material models. The hypoelastic integration algorithms in question utilize an operator splitting procedure in a rotation neutralized configuration, where the stress response is determined from de- coupling the total deformation into rotational and strain dependent components. This document analyzes the error in evolving the stress given a one-step time increment Δt and compares the errors associated with both the rotational and strain components of the operator splitting method. A slight modification to a traditional algorithm is proposed and studied, where the rate of deformation is appropriately rotated from the midstep configuration at t n+1/2 to the end step configuration at t n+1 before the constitutive evaluation. The proposed modification either completely eliminates the error associated with the rotation rate or is of the same order of magnitude as the original algorithm for the three test cases considered in this report. These cases consist of an unaxial stretch with a constant true strain rate with a rigid body rotation, an uniaxial stretch with a constant engineering strain rate with a rigid body rotation, and a simple shear deformation. All three cases are compared to a closed form solution, and in almost every test case the alternative algorithm yields the most accurate one-step local truncation error.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

A 3D High-Order Unstructured Finite-Volume Algorithm for Solving Maxwell's Equations

A three-dimensional finite-volume algorithm based on arbitrary basis functions for time-dependent problems on general unstructured grids is developed. The method is applied to the time-domain Maxwell equations. Discrete unknowns are volume integrals or cell averages of the electric and magnetic field variables. Spatial terms are converted to surface integrals using the Gauss curl theorem. Polynomial basis functions are introduced in constructing local representations of the fields and evaluating the volume and surface integrals. Electric and magnetic fields are approximated by linear combinations of these basis functions. Unlike other unstructured formulations used in Computational Fluid Dynamics, the new formulation actually does not reconstruct the field variables at each time step. Instead, the spatial terms are calculated in terms of unknowns by precomputing weights at the beginning of the computation as functions of cell geometry and basis functions to retain efficiency. Since no assumption is made for cell geometry, this new formulation is suitable for arbitrarily defined grids, either smooth or unsmooth. However, to facilitate the volume and surface integrations, arbitrary polyhedral cells with polygonal faces are used in constructing grids. Both centered and upwind schemes are formulated. It is shown that conventional schemes (second order in Cartesian grids) are equivalent to the new schemes using first degree polynomials as the basis functions and the midpoint quadrature for the integrations. In the new formulation, higher orders of accuracy are achieved by using higher degree polynomial basis functions. Furthermore, all the surface and volume integrations are carried out exactly. Several model electromagnetic scattering problems are calculated and compared with analytical solutions. Examples are given for cases based on 0th to 3rd degree polynomial basis functions. In all calculations, a centered scheme is applied in the interior, while an upwind matching scheme is employed at material interfaces and the Engquist-Majda non-reflecting boundary condition is implemented at the numerical outer boundaries. The staggered leapfrog scheme and the Runge-Kutta methods are utilized for the time integration. Excellent agreements are found between the numerical and analytical solutions.

Liu, Yen↗
DOE OSTI2023

Grain boundary effects in high-temperature liquid-metal dealloying: a multi-phase field study

Abstract A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying, specifically considering the role of grain boundaries. A semi-implicit time-stepping algorithm using spectral methods is implemented, which enables simulating large 2D and 3D domains over long time scales while still maintaining a realistic interfacial thickness. Simulations reveal a mechanism of coupled grain–boundary migration to maintain equilibrium contact angles with the topologically complex solid–liquid interface, which locally accelerates diffusion-coupled growth of a liquid channel into the precursor. This mechanism asymmetrically disrupts the ligament connectivity of the dealloyed structure in qualitative agreement with published experimental observations. The grain boundary migration-assisted corrosion channels form even for precursors with small amounts of the dissolving alloy species, below the parting limit . The activation of this grain boundary dealloying mechanism depends strongly on grain boundary mobility.

36 MATERIALS SCIENCE↗