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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Electromagnetic ion cyclotron waves observed near the oxygen cyclotron frequency by ISEE 1 and 2

The first results of observations of ion cyclotron waves by the elliptically orbiting ISEE 1 and 2 pair of spacecraft are reported. The most intense waves (8 nT) were observed in the outer plasmasphere where convection drift velocities were largest and the Alfven velocity was a minimum. Wave polarization is predominantly left-handed with propagation almost parallel to the ambient magnetic field, and the spectral slot and polarization reversal predicted by cold plasma propagation theory are identified in the wave data. Computations of the experimental wave spectra during the passage through the plasmapause show that the spectral slots relate to the local plasma parameters, possibly suggesting an ion cyclotron wave growth source near the spacecraft. A regular wave packet structure seen over the first 30 min of the event is attributed to the modulation of this energy source by the Pc 5 waves seen at the same time.

Fraser, B. J.↗
DOE OSTI2020

Efficient 3-D velocity model building using joint inline and crossline plane-wave wave-equation migration velocity analyses

SUMMARY Wave-equation migration velocity analysis (WEMVA) is an image-domain inversion method for velocity model building. Automatic plane-wave WEMVA (PWEMVA) calculates the moveouts of plane-wave common-image gathers (CIGs) by searching a best-fitting parabola with semblance analysis and backprojects residual CIG moveouts into wavefield wave paths with a reflection tomographic kernel. However, 3-D PWEMVA is very computationally expensive because 3-D reflection tomographic inversion requires at least five 3-D reverse-time migrations per iteration and stores two types of source wavefields at model boundaries. We develop a joint inline and crossline PWEMVA method for efficient 3-D velocity model building. We alternatively implement the inline and crossline PWEMVAs with a constraint for each other, in which we iteratively construct the 3-D velocity model update through 1-D spline interpolation of 2-D gradients. The inline and crossline joint inversion is practical since PWEMVA only inverts for low-wavenumber velocity perturbations along wave paths, and the method can take less than 1 per cent of the computational cost of full 3-D PWEMVA. To construct unaliased plane waves for our joint inline and crossline PWEMVA, we develop a 3-D data interpolation method in the frequency–wavenumber (FK) domain to recover regularly and randomly missing traces. The method minimizes the misfit on sufficiently localized data subsets with iterative optimal step lengths and a gradient preconditioner that iteratively selects dominant dips along different azimuths. In numerical experiments, we use a 3-D synthetic seismic data set and a land 3-D field seismic data set acquired at the Farnsworth CO2-EOR (enhanced oil recovery) field to demonstrate the efficacy of our velocity model building and data interpolation methods.

Liu, Xuejian↗
DOE OSTI2018

Voltage control of unidirectional anisotropy in ferromagnet-multiferroic system

Demonstration of ultralow energy switching mechanisms is imperative for continued improvements in computing devices. Ferroelectric (FE) and multiferroic (MF) order and their manipulation promise an ideal combination of state variables to reach attojoule range for logic and memory (i.e., ~30× lower switching energy than nanoelectronics). In BiFeO 3 (BFO), the coupling between the antiferromagnetic (AFM) and FE order is robust at room temperature, scalable in voltage, stabilized by the FE order, and can be integrated into a fabrication process for a beyond-CMOS (complementary metal-oxide semiconductor) era. The presence of the AFM order and a canted magnetic moment in this system causes exchange interaction with a ferromagnet such as Co 0.9 Fe 0.1 or La 0.7 Sr 0.3 MnO 3 . Previous research has shown that exchange coupling (uniaxial anisotropy) can be controlled with an electric field. However, voltage modulation of unidirectional anisotropy, which is preferred for logic and memory technologies, has not yet been demonstrated. Here, we present evidence for electric field control of exchange bias of laterally scaled spin valves that is exchange coupled to BFO at room temperature. We show that the exchange bias in this bilayer is robust, electrically controlled, and reversible. We anticipate that magnetoelectricity at these scaled dimensions provides a powerful pathway for computing beyond modern nanoelectronics by enabling a new class of nonvolatile, ultralow energy computing elements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Memory Scaling of Reverse-Mode Differentiation in Particle Accelerator Simulations with Space Charge

The recent development of differentiable simulation codes for particle accelerators has enabled gradient-based workflows that promise finer control and more realistic modeling of accelerator facilities. However, when using reverse-mode automatic differentiation, the memory usage continuously increases during the simulation, and can potentially exceed the available hardware memory - especially when costly space charge computation is included. To study the memory requirements for differentiable simulations, we have implemented space charge in Cheetah, a PyTorch-based beam tracking code that supports reverse-mode differentiation. We find that the memory usage for reverse-mode differentiation grows linearly with the number of macroparticles and cells, and that it is proportional to the number of space charge kicks involved in the simulation. This general scaling can be used to evaluate whether a given differentiable simulation is feasible given hardware memory constraints.

Dhamrait, Arjun↗
NASA NTRS1998

Application of the ENS3DAE Euler/Navier-Stokes Aeroelastic method

This paper discusses recent applications of the ENS3DAE computational aeroelasticity method. In particular, it describes aeroelastic and unsteady aerodynamics calculations performed on wings with trailing edge control surfaces. These simulations include the investigation of control reversal for a structurally flexible wing with a deflected control surface, and a static and dynamic analysis of a rigid wing with an oscillating control surface. The two sets of calculations were performed independently on different wings using different grid topologies. The control reversal simulation represents an inviscid Euler static aeroelastic analysis of a thin wing with a rectangular planform. The geometry of this wing makes it suitable for computations using more approximate, inviscid aerodynamics methods. Thus, the results of the present Euler computations are compared with numerical data generated by a validated computational aeroelasticity code which uses a simpler aerodynamic formulation. The second illustrated case involves the simulation of a significantly more complex flowfield and the static and dynamic analyses of this geometry were performed using the viscous Navier-Stokes equation option in ENS3DAE. Results of both the steady and unsteady calculations on this wing are compared with existing experimental data.

Schuster, David M.↗
DOE OSTI2026

Buried Dirac Points in Quantum Spin Hall Insulators: Implications for Majorana Kramers Pair-Based Quantum Computing

Quantum spin Hall insulators (QSHIs) host helical electronic edge states that are protected from backscattering due to time-reversal symmetry (TRS). Despite considerable work investigating QSHI edge states, there is still an open question about their unexpected resilience to large magnetic fields where TRS is undoubtedly broken. In this work, we investigate the transport properties of helical edge states in a QSHI-superconductor (QSHI-SC) junction formed by a In⁢As(15 nm)/Ga⁢Sb(5 nm) double quantum well and a superconducting tantalum (Ta) constriction. We observe a robust conductance plateau up to 2 T, signaling resilient edge-state transport. Using a modified Landauer-Büttiker analysis, we find that the zero-field conductance is consistent with 98% Andreev-reflection probability owing to the high transparency of the (In⁢As/Ga⁢Sb)-Ta interface. Such resilience is consistent with the Dirac point for the edge states being buried in the bulk valence band. We further theoretically show that a buried Dirac point does not affect the robustness of the quasi-one-dimensional topological superconducting phase. We find that a buried Dirac point favors the hybridization of Majorana Kramers pairs (MKPs)—predicted to exist in a QSHI-SC constriction—and fermionic modes in the QSHI vacuum edge resulting in extended MKP states, highlighting the subtle role of buried Dirac points in probing MKPs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Computational thermodynamics and its applications

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or un- stable, when interacting with the surroundings. In this overview, fundamentals of thermodynamics are briefly reviewed through the combination of first and second laws of thermodynamics for open and nonequilibrium systems to demonstrate that the reversible equilibrium and irreversible nonequilibrium thermodynamics can be integrated to enhance the power and utilities of thermodynamics. The recent progresses in computational thermodynamics, the remaining challenges, and potential impacts in broad scientific fields are discussed here. It is shown that computational thermodynamics enables the modeling of thermodynamics of a state as a function of both external and internal variables and quantitative calculations of a broad range of properties of a multicomponent system in terms of first and second derivatives of energy, including not only equilibrium states when there are no driving forces for any internal processes and but also non-equilibrium states with driving forces for internal processes. Consequently, external constraints such as fixed strain and internal degree of freedoms such as ordering and defects can be described in a coherent framework and applied to materials design. Furthermore, two important but largely overlooked aspects in thermodynamics will be discussed, i.e. the rigorous application of statistical thermodynamics with the probability of configurations and their contributions to system properties, and the applications of second derivatives of energy with respect to either two extensive variables or two potentials or a mixture of them in terms of understanding and predicting emergent behaviors, critical phenomena, kinetic coefficients, and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

De novo design of transmembrane β barrels

Transmembrane β-barrel proteins (TMBs) are of great interest for single-molecule analytical technologies because they can spontaneously fold and insert into membranes and form stable pores, but the range of pore properties that can be achieved by repurposing natural TMBs is limited. We leverage the power of de novo computational design coupled with a “hypothesis, design, and test” approach to determine TMB design principles, notably, the importance of negative design to slow β-sheet assembly. We design new eight-stranded TMBs, with no homology to known TMBs, that insert and fold reversibly into synthetic lipid membranes and have nuclear magnetic resonance and x-ray crystal structures very similar to the computational models. These advances should enable the custom design of pores for a wide range of applications.

Vorobieva, Anastassia A.↗
DOE OSTI2019

Computational and Experimental Simulation of Static Memory Cells of Submicron Microcircuits under the Effect of Neutron Fluxes

The simulation of reversible single events in test samples of static memory microcircuits with design norms of 0.5, 0.35, 0.25, and 0.1 μm under the effect of neutron fluxes with various energies is performed. It is shown theoretically and experimentally that reversible single events can occur in modern microelectronics and nanoelectronics products under the effect of a fission-spectrum neutron flux caused by the passage of primary recoil atoms and nuclear reaction products along the microcircuit surface perpendicularly to the electric current lines in the near-drain transistor area. A series of irradiation experiments of static memory circuits with design norms of 0.35 μm is interpreted based on the proposed model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Schiff Moment of 129 Xe and 199 Hg [Slides]

Using Chicoma in 2025, we advanced DFT-based calculations needed to connect fundamental T violating interactions to measurable Schiff moments in heavy nuclei. We implemented DFT for polarized odd nuclear systems, a first step toward treating the time-reversal-breaking mean fields required for Schiff moment calculations. As a validation test, we computed polarizabilities using a perturbation with the dipole operator (see figure to the right) for the odd systems shown in Table 1; while no odd-system effect is expected for polarizabilities, this capability is essential for Schiff moments. Initial mean-field solutions for 129 Xe Schiff moment calculations were also generated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Calculation of kinetic rate constants from thermodynamic data

A new scheme for relating the absolute value for the kinetic rate constant k to the thermodynamic constant Kp is developed for gases. In this report the forward and reverse rate constants are individually related to the thermodynamic data. The kinetic rate constants computed from thermodynamics compare well with the current kinetic rate constants. This method is self consistent and does not have extensive rules. It is first demonstrated and calibrated by computing the HBr reaction from H2 and Br2. This method then is used on other reactions.

Marek, C. John↗
NASA NTRS2006

Modeling the Observed QBO and Inter-Annual Variations of the Diurnal Tide in the Mesosphere

In the current version of the Numerical Spectral Model (NSM), the Quasi-biennial Oscillation (QBO) is generated primarily by small-scale gravity waves (GW) from Hines' Doppler Spread Parameterization (DSP). The model does not have topography, and the planetary waves are solely generated by instabilities. We discuss a 3D modeling study that describes the QBO extending from the stratosphere into the upper mesosphere, where the oscillation produces significant inter-annual variations in the diurnal tide. The numerical results are compared with temperature measurements from the SABER (TIMED) and MLS (UARS) instruments obtained by Huang et al. (2006). With a GW source that peaks at the Equator and is taken to be isotropic and independent of season, the NSM generates a QBO with variable periods around 26 months and zonal wind amplitudes of almost 25 m/s at 30 km. As reported earlier, the NSM reproduces the observed equinoctial maxima in the diurnal tide at altitudes around 95 km. The modeled QBO modulates the tide such that the seasonal amplitude maxima can vary from one year to another by as much as 30%. To shed light on the underlying mechanisms, the relative importance of the advection terms are discussed, and they are shown to be important in the stratosphere. At altitudes above 80 km, however, the QBO-related inter-annual variations of the tide are generated primarily by GW momentum deposition. In qualitative agreement with the SABER measurements, the model generates distinct zonal-mean QBO temperature variations in the stratosphere and mesosphere. In the stratosphere, the computed amplitudes are not much smaller than those observed, and the rate of downward propagation at the Equator is reproduced. The modeled temperature amplitudes in the mesosphere, however, are much smaller than those observed. The observed and computed temperature variations of the QBO peak at the Equator but extend with phase reversals to high latitudes, in contrast to the zonal winds that are confined to equatorial latitudes. Hemispherical asymmetries also appear in both the model results and the observations. The temperature amplitudes outside the equatorial region however tend to occur at lower latitudes in the model results. While there is qualitative agreement between the TIMED measurements and the model prediction, there are some areas of significant disagreement that require us to reexamine the present version of the NSM. The numerical results critically depend on the chosen parameters that determine the wave forcing, and there are a number of avenues to improve the performance of the model that had not been tuned to fit the observations. The GW spectrum and its latitude dependence in the troposphere are not well known, and numerical experiments are discussed that describe the related model response. While it appears that eastward propagating Kelvin waves and westward propagating Rossby gravity waves are not the primary source to generate the QBO, the GW forcing can seed the oscillation and act as a catalyst to enhance effectiveness of these planetary waves.

Mayr, Hans G.↗
DOE OSTI2023

Numerical Analysis of Regular Material Point Method and its Application to Multiphase Flows

The material point method (MPM) is gaining wide popularity in engineering research to model and simulate complex multiphase flow dynamics. The method relies on solving the governing equations of motion and transport in a Lagrangian framework using particles also known as material points. The fluid and kinematic properties are stored on the material points while the spatial gradient calculation and temporal integration are performed on a background grid. This Lagrangian framework allows for large deformations, easy integration of constitutive models, and direct import of complex geometries as particles. However, despite their increasing popularity, very few studies have addressed the issues of numerical resolution and stability of MPM techniques. The presence of additional factors such as the number of material points-per-cell, the location of the material points, the CFL-like condition used in time update, and the grid shape functions also increase the complexity of the error analysis when compared to other finite element methods. In this presentation, we analyze the various forms of error incurred in the application of MPM to continuum mechanics and multiphase flows. The effect of the previously mentioned factors on the error dynamics is studied. The application of these principles to canonical and industrial problems is also presented.

high pressure reverse osmosis↗
NASA NTRS2007

GVIPS Models and Software

Two reports discuss, respectively, (1) the generalized viscoplasticity with potential structure (GVIPS) class of mathematical models and (2) the Constitutive Material Parameter Estimator (COMPARE) computer program. GVIPS models are constructed within a thermodynamics- and potential-based theoretical framework, wherein one uses internal state variables and derives constitutive equations for both the reversible (elastic) and the irreversible (viscoplastic) behaviors of materials. Because of the underlying potential structure, GVIPS models not only capture a variety of material behaviors but also are very computationally efficient. COMPARE comprises (1) an analysis core and (2) a C++-language subprogram that implements a Windows-based graphical user interface (GUI) for controlling the core. The GUI relieves the user of the sometimes tedious task of preparing data for the analysis core, freeing the user to concentrate on the task of fitting experimental data and ultimately obtaining a set of material parameters. The analysis core consists of three modules: one for GVIPS material models, an analysis module containing a specialized finite-element solution algorithm, and an optimization module. COMPARE solves the problem of finding GVIPS material parameters in the manner of a design-optimization problem in which the parameters are the design variables.

Arnold, Steven M.↗
DOE OSTI2020

Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage Reactions

The design of multinary solid-state material systems that undergo reversible phase changes via changes in temperature and pressure provides a potential means of safely storing hydrogen. However, fully mapping the stabilities of known or newly targeted compounds relative to competing phases at reaction conditions has previously required many stringent experiments or computationally demanding calculations of each compound’s change in Gibbs energy with respect to temperature, G(T). Here, we have extended the approach of constructing chemical potential phase diagrams based on ΔG f (T) to enable the analysis of phase stability at non-zero temperatures. We first performed density functional theory calculations to compute the formation enthalpies of binary, ternary, and quaternary compounds within several compositional spaces of current interest for solid-state hydrogen storage. Temperature effects on solid compound stability were then accounted for using our recently introduced machine learned descriptor for the temperature-dependent contribution G δ (T) to the Gibbs energy G(T). From these Gibbs energies, we evaluated each compound’s stability relative to competing compounds over a wide range of conditions and show using chemical potential and composition phase diagrams that the predicted stable phases and H2 release reactions are consistent with experimental observations. This demonstrates that our approach rapidly computes the thermochemistry of hydrogen release reactions for compounds at sufficiently high accuracy relative to experiment to provide a powerful framework for analyzing hydrogen storage materials. This framework based on G(T) enables the accelerated discovery of active materials for a variety of technologies that rely on solid-state reactions involving these materials.

08 HYDROGEN↗
DOE OSTI2022

A Reversed Impedance-Based Stability Criterion for IBR Grids: Preprint

The existing impedance-based stability criterion is effective for analyzing local control interactions; however, it is difficult to scale the existing criterion to analyze wide-area control interactions among numerous IBRs through a complex power system network. The scaled version of the existing criterion requires the impedance response of each IBR in the system as well as of the network looking from all the IBRs. It is quite challenging to obtain all these impedance responses because of the computational effort and the requirement of separately scanning the impedance of the network and the IBRs. We propose a reversed criterion for the impedance-based stability analysis to address these problems. In contrast to the existing criterion, the reversed criterion analyzes the stability of a power system when an IBR is disconnected from the system. The reversed criterion estimates the impact of an IBR on the frequency and damping of power system oscillation modes using the impedance scans of only the IBR and the grid at its terminal. It can be sequentially applied at different IBRs to evaluate their impact on the power system stability. In addition to scalability, the reversed criterion gives flexibility to focus only on a few selected IBRs, depending on their rating, the magnitude of oscillations observed at their terminals, and the vendor support available for implementing stabilizing control system updates. The reversed criterion is demonstrated on a 14-bus power system with 100% IBRs.

control interactions↗
DOE OSTI2024

Spectral Analysis of Regular Material Point Method and its Application to Study High Pressure Reverse Osmosis Membrane Compaction and Embossing

Material Point Method (MPM) is gaining widespread interest in applied continuum mechanics. The fact that all the continuum properties are stored on the particles (or material points) and the governing equations are solved on these material points makes MPM extremely suited to problems involving severe material deformations, such as crack propagation, soil movement, and fluid flows. Despite its popularity, only a few studies have focused on the numerical properties of MPM. This presentation introduces a global spectral analysis of the regular material point method. Contrary to previous studies, the analysis focuses on the numerical properties of the method in the spectral space. The amplification factor is derived as a function of the non- dimensional wave numbers. It provides insights into the stability and dissipative properties of the method for various CFL and Fourier numbers. The effect of the grid shape functions, number of particles per cell and their locations inside the grid cell are also analyzed. The EXAGOOP MPM solver (https://github.com/NREL/Exagoop.git) is developed at the National Renewable Energy Laboratory as a part of the NAWI UHPRO project and is based on the AMReX framework. A single-level, uniform cartesian grid is used as the background mesh, while the particle class in AMReX is used to manage the material point operations. Linear hat and B-splines are used as grid shape functions, while the time integration is performed using explicit Euler time integration. EXAGOOP is both CPU and GPU compatible and has been demonstrated to work well on multiple compute architectures. The performance of EXAGOOP on various computing architectures is presented along with its application to study compaction and embossing of high-pressure reverse osmosis membranes. The MPM solution accurately reproduces the membrane deformation. The deformed pore size and structure simulated using MPM also agree well with experimental SEM images.

material point method↗
DOE OSTI2022

Source-to-Source Automatic Differentiation of OpenMP Parallel Loops

This article presents our work toward correct and efficient automatic differentiation of OpenMP parallel worksharing loops in forward and reverse mode. Automatic differentiation is a method to obtain gradients of numerical programs, which are crucial in optimization, uncertainty quantification, and machine learning. The computational cost to compute gradients is a common bottleneck in practice. For applications that are parallelized for multicore CPUs or GPUs using OpenMP, one also wishes to compute the gradients in parallel. Here, we propose a framework to reason about the correctness of the generated derivative code, from which we justify our OpenMP extension to the differentiation model. We implement this model in the automatic differentiation tool Tapenade and present test cases that are differentiated following our extended differentiation procedure. Performance of the generated derivative programs in forward and reverse mode is better than sequential, although our reverse mode often scales worse than the input programs.

97 MATHEMATICS AND COMPUTING↗