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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Interpolation methods and the accuracy of lattice-Boltzmann mesh refinement

A lattice-Boltzmann model to solve the equivalent of the Navier-Stokes equations on adap- tively refined grids is presented. A method for transferring information across interfaces between different grid resolutions was developed following established techniques for finite- volume representations. This new approach relies on a space-time interpolation and solving constrained least-squares problems to ensure conservation. The effectiveness of this method at maintaining the second order accuracy of lattice-Boltzmann is demonstrated through a series of benchmark simulations and detailed mesh refinement studies. These results exhibit smaller solution errors and improved convergence when compared with similar approaches relying only on spatial interpolation. Examples highlighting the mesh adaptivity of this method are also provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Transformer-based operator learning framework for self-energy in strongly correlated systems

We introduce Σ-Attention, a transformer-based operator-learning framework for approximating the self-energy operator of strongly correlated electronic systems. By creating a batched dataset that combines results from three complementary approaches, i.e., many-body perturbation theory, strong-coupling expansion, and exact diagonalization, each effective in specific parameter regimes, Σ-Attention is applied to learn an accurate approximation for the self-energy operator that is valid across a wide range of parameter regimes. This hybrid strategy leverages the strengths of existing methods while relying on the transformer's ability to generalize beyond individual limitations. More importantly, the scalability of the transformer architecture allows the learned self-energy to be extended to systems with larger sizes, leading to much improved computational scaling. Using the one-dimensional Hubbard model, we demonstrate that Σ-Attention can accurately predict the Matsubara Green's function of large systems with a wide range of coupling strength. Our framework offers a promising and scalable pathway for studying strongly correlated systems with many possible generalizations.

Zhu, Yuanran↗
DOE OSTI2019

Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the onecomponent plasma via the Green-Kubo formalism over a broad range of Coulomb coupling strength, 0.1 ≤ Γ ≤180. These simulations address previous discrepancies between computations using equilibrium versus nonequilibrium methods. Analysis of heat flux autocorrelation functions show that very long (6×10 5 $ω^{-1}_{p}$) time series are needed to reduce the noise level to allow ≲2% accuracy. The simulations provide accurate data for Γ ≲ 1. Furthermore, this enables a test of the traditional Landau-Spitzer theory, which is found to agree with the simulations for Γ ≲ 0.3. It also enables tests of theories to address moderate and strong Coulomb coupling. Two are found to provide accurate extensions to the moderate coupling regime of Γ ≲ 10, but none are accurate in the Γ ≳ 10 regime where potential energy transport and coupling between mass flow and stress dominate thermal conduction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Impact of Increased Latent Generations on Sensitivity Calculations with SCALE [Slides]

Depending on the system, energy, and/or nuclide, altering the number of latent generations can significantly impact generated sensitivity coefficients. In general, as the number of latent generations increases, the accuracy of the generated sensitivity value compared with the DP value increases and there is a significant increase in the uncertainty with generated sensitivity values. IFP generated sensitivities appear to be more stable than those with CLUTCH. Complex systems, even with IFP and increased latent generations can still produce poor results (i.e., MPC- 32). This reiterates the importance of performing DPs to confirm sensitivities. IFP-Shift and CLUTCH can take advantage of parallel computing abilities. Work continues in this area as additional parameters and calculational methods are examined to provide analysts insights to successfully generating sensitivity coefficients for confirmatory analyses and validation efforts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Collaborative Research: Unravelling the Physics Associated with the Production of Extremely Dense Plasma States of Microscale (Final Report) Nanosecond-pulsed Discharges

The aim of this project is to study and establish the physical mechanisms that contribute to the formation of anomalously dense plasmas in high-pressure nanosecond-pulsed discharges. These discharges have a broad range of applications such as plasma-assisted combustion, plasma flow actuators, biomedical sterilization and exotic materials synthesis. The structure and formation of these discharges, producing high plasma densities of ~10 14 -10 15 cm -3 , are well-studied and understood. Fast-pulsed microscale high-pressure discharges can be driven to even higher densities of > 10 19 cm -3 , approaching warm dense matter conditions. The mechanisms that generate these plasmas have not been understood. Analysis of the warm dense matter state under laboratory conditions is an expensive and non-trivial endeavor. For instance, dense plasmas can be generated by electrical explosions of metal foils and wires. Plasmas generated after the explosion have a short lifetime and often present difficult conditions for diagnostics. Generation of dense plasmas was also achieved during high-voltage nanosecond pulsed discharges when the so-called explosive electron emission is obtained. Unfortunately, this process is very difficult to control for the studies of warm dense matter. In our recent study, we have shown that additional heating of plasma by lasers can further increase the density of plasma and even lead to the fully ionized state. This method, potentially, allows better control of the plasma parameters. In this work, we studied a second stage laser-heated micro-discharge using a self-consistent one-dimensional particle-in-cell Monte Carlo-collision (1D PIC-MCC) model coupled with Maxwell’s equations. We predicted the generation of a fully ionized plasma on the picosecond time scale. However, this model considered the plasma as an ideal gas despite the high pressure and the nearly fully ionized state. The ideal plasma model assumes that the dilute gas approximation is valid, where the inter-particle interactions are negligible. For charged particles this assumption holds as long as the shielded Coulomb potential assumption is valid. For very high plasma densities, this concept breaks down since the Debye sphere surrounding each charged particle no longer contains enough electrons to statistically provide the shielding of the single particle Coulomb interaction potential. At such densities, the plasma can no longer be described as ideal and non-ideal coupling effects need to be considered. In this report, we elucidate our recent work of developing a PIC-MCC model with improvements for non-ideal plasma conditions due to Coulomb coupling at high densities. In particular, we study the interaction of green light radiation and a dense microplasma, and explore the non-ideal plasma effects in this interaction. In this computational model, we implement the two most important non-ideal effects: ionization potential depression (IPD) and enhanced collision cross sections. Our primary goal is to study the physics associated with electromagnetic (EM) wave heating, also called the second-stage wave-heating, and establish the role of plasma non-ideality in this phenomenon. Our secondary goal is to improve the chemistry mechanism of the 1D PIC-MCC model by including a more detailed excited species collision treatment. At high pressures, stepwise ionization from excited species might play an important role in the ionization process. Previously, this ionization mechanism was neglected due to the excitation collision cross section of xenon being smaller than that of ionization. However, a preliminary study showed that the excited species density in the initial microplasma was an order of magnitude higher than the electron density. Therefore, my aim is to determine the significance of this additional ionization pathway to the plasma generation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

MAD 3 (Material Data Driven Design) User Manual (v1.01)

MAD 3 (Material Data Driven Design) is a novel and unique software solution that provides initial plastic anisotropy of polycrystalline metals using crystallographic texture information, developed at Sandia National Laboratories. In this document, we describe the structure and functionality of the current MAD 3 software (v1.01).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Vanderbilt CMS Heavy-Ion Tier-2 Facility (Final Report)

The CMS experiment at the LHC at CERN in Geneva, Switzerland spends a portion of its running time colliding heavy ions. These heavy ion collisions are a key probe of a state of matter known as a Quark Gluon Plasma, which is a state of matter found in the very early universe 10s of microseconds after the big bang. These collision data are recorded by the CMS experiment and then undergo several stages of refinement to extract physics properties of the collisions from the raw data recorded by the various detector subsystems in CMS. In addition, copies of these datasets are stored on tape archival storage for data preservation. This award funds the deployment, maintenance, and operation of a computing facility at Vanderbilt University which processes, stores, and analyzes these collision data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems. Reaction Mechanism Generator (RMG) is a software suite developed to automatically generate such models by incorporating and extrapolating from a database of known thermochemical and kinetic parameters. Here, we present the recent version 3 release of RMG and highlight improvements since the previously published description of RMG v1.0. Most notably, RMG can now generate heterogeneous catalysis models in addition to the previously available gas- and liquid-phase capabilities. For model analysis, new methods for local and global uncertainty analysis have been implemented to supplement first-order sensitivity analysis. The RMG database of thermochemical and kinetic parameters has been significantly expanded to cover more types of chemistry. The present release includes parallelization for faster model generation and a new molecule isomorphism approach to improve computational performance. RMG has also been updated to use Python 3, ensuring compatibility with the latest cheminformatics and machine learning packages. Overall, RMG v3.0 includes many changes which improve the accuracy of the generated chemical mechanisms and allow for exploration of a wider range of chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

FY21 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

The development of algorithms for machine learning and data analysis for the 3013 Surveillance Program is a collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). For corrosion detection, Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS) data is extracted from large binary files, with software written to convert the data to physical attributes (e.g., height, color and grayscale values; all as functions of a location in a plane projection). A user-friendly Matlab Graphical User Interface (GUI) that reads data from either LCM or WAMS files was developed to integrate input data with software developed for processing and evaluation. The GUI can selectively download binary data, interrogate data attributes, label data, flag significant features, execute Machine Learning (ML) algorithms, output parameters for trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. Features can be called out by user-specified thresholds, manual labeling or machine learning algorithms when they have been completed. The ability to rapidly label data is important because of the volume of data required for training machine learning algorithms. The GUI has the flexibility to allow addition of improved ML algorithms, methods for data visualization, and statistical computations. Statistical analyses via the GUI include areas of pits within a defined range of pit depths, correlations between Red-Green-Blue (RGB) or grayscale intensity and relative surface height, covariances between values associated with features, and feature histograms. The development of supervised machine learning algorithms, however, has been hindered by a lack of training data. The machine learning algorithms for crack identification are being refined but require improvements to the true positive rate for crack detection. This shortcoming is an artifact of the limited training data currently available, perhaps more so than the structure of the neural networks. At present, the best results are had from a consensus over an ensemble of randomly generated Deep Neural Network (DNN) or Convolutional Neural Network (CNN) algorithms. Although the consensus accuracy method has yielded optimum true positive and true negative rates in excess of 80%, additional validation testing is necessary. In addition to the suite of LCM data that was initially used, and which represents the majority of the work presented in this report, WAMS image data was also reviewed at a preliminary level. The review included a comparison between image resolution and dynamic range for each method. WAMS (ZON file) image data was found to have a pixel pitch of 3.69μm compared to 1 μm for the LCM (vk4 file) data, which implies a lower resolution for the WAMS images. Conversely, the ratio of dynamic range of the WAMS data to the LCM data was approximately 41:20 for height data, suggesting that information from WAMS should more accurately determine the depth of pits. At present, the significance of the greater dynamic range of the WAMS data relative to the LCM data has not yet been evaluated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Spin pumping from antiferromagnetic insulator spin-orbit-proximitized by adjacent heavy metal: a first-principles Floquet-nonequilibrium Green function study

Motivated by the recent experiment on spin pumping from sub-THz radiation-driven uniaxial antiferromagnetic insulator (AFI) MnF 2 into heavy metal (HM) Pt hosting strong spin-orbit (SO) coupling, we compute and compare pumped spin currents in Cu/MnF 2 /Cu and Pt/MnF 2 /Cu heterostructures. Recent theories of spin pumping by AFI have relied on simplistic Hamiltonians (such as tight-binding) and the scattering approach to quantum transport yielding the so-called interfacial spin mixing conductance (SMC), but the concept of SMC ceases to be applicable when SO coupling is present directly at the interface. In contrast, we use a more general first-principles quantum transport approach which combines noncollinear density functional theory with Floquet-nonequilibrium Green's functions in order to take into account: SO-proximitized AFI as a new type of quantum material, different from isolated AFI and brought about by AFI hybridization with adjacent HM layer; strong SO coupling at the interface; and evanescent wavefunctions penetrating from Pt or Cu into AFI layer to make its interfacial region conducting rather than insulating as in the isolated AFI. The DC component of pumped spin current $I_\mathrm{DC}^{S_z}$ vs. precession cone angle $\theta_{\boldsymbol{l}}$ of the Néel vector l of AFI does not follow putative $I^{S_z}_\mathrm{DC} \propto \sin^2 \theta_{\boldsymbol{l}}$, except for very small angles $\theta_{\boldsymbol{l}} \lesssim 10^\circ$ for which we define an effective SMC from the prefactor and find that it doubles from MnF2/Cu to MnF2/Pt interface. In addition, the angular dependence $I^{S_z}_\mathrm{DC}(\theta_{\boldsymbol{l}})$ differs for opposite directions of precession of the Néel vector, leading to twice as large SMC for the right-handed than for the left-handed chirality of the precession mode.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Confidentiality-preserving machine learning algorithms for soft-failure detection in optical communication networks

Automated fault management is at the forefront of next-generation optical communication networks. The increase in complexity of modern networks has triggered the need for programmable and software-driven architectures to support the operation of agile and self-managed systems. In these scenarios, the European Telecommunications Standards Institute zero-touch network and service management approach is imperative. The need for machine learning algorithms to process the large volume of telemetry data brings safety concerns as distributed cloud-computing solutions become the preferred approach for deploying reliable communication network automation. This paper’s contribution is twofold. First, we propose a simple yet effective method to guarantee the confidentiality of the telemetry data based on feature scrambling. The method allows the operation of third-party computational services without direct access to the full content of the collected data. Additionally, the effectiveness of four unsupervised machine learning algorithms for soft-failure detection is evaluated when applied to the scrambled telemetry data. The methods are based on factor analysis, principal component analysis, nonlinear principal component analysis, and singular value decomposition. Most dimensionality reduction algorithms have the common property that they can maintain similar levels of fault classification performance while hiding the data structure from unauthorized access. Evaluations of the proposed algorithms demonstrate this capability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

The bispectrum of matter perturbations from cosmic strings

We present the first calculation of the bispectrum of the matter perturbations induced by cosmic strings. The calculation is performed in two different ways: the first uses the unequal time correlators (UETCs) of the string network - computed using a Gaussian model previously employed for cosmic string power spectra. The second approach uses the wake model, where string density perturbations are concentrated in sheet-like structures whose surface density grows with time. The qualitative and quantitative agreement of the two gives confidence to the results. An essential ingredient in the UETC approach is the inclusion of compensation factors in the integration with the Green's function of the matter and radiation fluids, and we show that these compensation factors must be included in the wake model also. We also present a comparison of the UETCs computed in the Gaussian model, and those computed in the unconnected segment model (USM) used by the standard cosmic string perturbation package CMBACT. We compare numerical estimates for the bispectrum of cosmic strings to those produced by perturbations from an inflationary era, and discover that, despite the intrinsically non-Gaussian nature of string-induced perturbations, the matter bispectrum is unlikely to produce competitive constraints on a population of cosmic strings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Interatomic Coulombic decay widths of helium trimer: Ab initio calculations

We report on an extensive study of interatomic Coulombic decay (ICD) widths in helium trimer computed using a fully ab initio method based on the Fano theory of resonances. Algebraic diagrammatic construction for one-particle Green’s function is utilized for the solution of the many-electron problem. An advanced and universal approach to partitioning of the configuration space into discrete states and continuum subspaces is described and employed. Total decay widths are presented for all ICD-active states of the trimer characterized by one-site ionization and additional excitation of an electron into the second shell. Selected partial decay widths are analyzed in detail, showing how three-body effects can qualitatively change the character of certain relaxation transitions. Previously unreported type of three-electron decay processes is identified in one class of the metastable states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Assessment of Testing Options for the NTR at the INL (Final Report)

One of the main technologies that can be developed to dramatically enhance the human exploration of space is the nuclear thermal rocket (NTR). Several studies over the past thirty years have shown that the NTR can reduce the cost of a lunar outpost, reduce the risk of a human mission to Mars, enable fast transits for most missions throughout the solar system, and reduce the cost and time for robotic probes to deep space. Three separate committees of the National Research Council of the National Academy of Sciences have recommended that NASA develop the NTR. One of the primary issues in development of the NTR is the ability to verify a flight ready unit. Three main methods can be used to validate safe operation of a NTR: 1) Full power, full duration test in an above ground facility that scrubs the rocket exhaust clean of any fission products; 2) Full power , full duration test using the Subsurface Active Filtering of Exhaust (SAFE) technique to capture the exhaust in subsurface strata; 3) Test of the reactor fuel at temperature and power density in a driver reactor with subsequent first test of the fully integrated NTR in space. The first method, the above ground facility, has been studied in the past. The second method, SAFE, has been examined for application at the Nevada Test Site. The third method relies on the fact that the Nuclear Furnace series of tests in 1971 showed that the radioactive exhaust coming from graphite based fuel for the NTR could be completely scrubbed of fission products and the clean hydrogen flared into the atmosphere. Under funding from the MSFC, the Center for Space Nuclear Research (CSNR) at the Idaho National laboratory (INL) has completed a reexamination of Methods 2 and 3 for implementation at the INL site. In short, the effort performed the following: 1) Assess the geology of the INL site and determine a location suitable SAFE testing; 2) Perform calculations of gas transport throughout the geology; 3) Produce a cost estimate of a non-nuclear , sub-scale test using gas injection to validate the computational models; 4) Produce a preliminary cost estimate to build a nuclear furnace equivalent facility to test NTR fuel on a green field location on the INL site. The results show that the INL geology is substantially better suited to the SAFE testing method than the NTS site. The existence of impermeable interbeds just above the sub-surface aquifer ensure that no material from the test, radioactive or not, can enter the water table. Similar beds located just below the surface will prevent any gaseous products from reaching the surface for dispersion. The extremely high permeability of the strata between the interbeds allows rapid dispersion of the rocket exhaust. In addition, the high permeability suggests that a lower back-pressure may develop in the hole against the rocket thrust, which increases safety of operations. Finally, the cost of performing a sub-scale, non-nuclear verification experiment was determined to be $\$$3M. The third method was assessed through discussions with INL staff resident at the site. In essence, any new Category I facility on any DOE site will cost in excess of $\$$250M. Based on the results of this study, a cost estimate for testing a nuclear rocket at the INL site appears to be warranted. Given the fact that a new nuclear fuel may be possible that does not release any fission products, the SAFE testing option appears to be the most affordable.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1972

Mariner 9 - Image processing and products.

The purpose of this paper is to describe the system for the display, processing, and production of image data products created to support the Mariner 9 Television Experiment. Of necessity, the system was large in order to respond to the needs of a large team of scientists with a broad scope of experimental objectives. The desire to generate processed data products as rapidly as possible to take advantage of adaptive planning during the mission, coupled with the complexities introduced by the nature of the vidicon camera, greatly increased the scale of the ground image processing effort. This paper describes the systems that carried out the processes and delivered the products necessary for real-time and near-real-time analyses. References are made to the computer algorithms used for the different levels of decalibration and analysis.

Levinthal, E. C.↗
NASA NTRS1973

Mariner 9 - Image processing and products.

The purpose of this paper is to describe the system for the display, processing, and production of image-data products created to support the Mariner 9 Television Experiment. Of necessity, the system was large in order to respond to the needs of a large team of scientists with a broad scope of experimental objectives. The desire to generate processed data products as rapidly as possible, coupled with the complexities introduced by the nature of the vidicon camera, greatly increased the scale of the ground-image processing effort. This paper describes the systems that carried out the processes and delivered the products necessary for real-time and near-real-time analyses. References are made to the computer algorithms used for the different levels of decalibration and analysis.

Levinthal, E. C.↗