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All sources NASA NTRS DOE OSTI

DOE OSTI2012

UNDERSTANDING THE IMPACT OF RETURN-CURRENT LOSSES ON THE X-RAY EMISSION FROM SOLAR FLARES

I obtain and examine the implications of one-dimensional analytic solutions for return-current losses on an initially power-law distribution of energetic electrons with a sharp low-energy cutoff in flare plasma with classical (collisional) resistivity. These solutions show, for example, that return-current losses are not sensitive to plasma density, but are sensitive to plasma temperature and the low-energy cutoff of the injected nonthermal electron distribution. A characteristic distance from the electron injection site, x{sub rc}, is derived. At distances less than x{sub rc} the electron flux density is not reduced by return-current losses, but plasma heating can be substantial in this region, in the upper, coronal part of the flare loop. Before the electrons reach the collisional thick-target region of the flare loop, an injected power-law electron distribution with a low-energy cutoff maintains that structure, but with a flat energy distribution below the cutoff energy, which is now determined by the total potential drop experienced by the electrons. Modifications due to the presence of collisional losses are discussed. I compare these results with earlier analytical results and with more recent numerical simulations. Emslie's conjecture that there is a maximum integrated X-ray source brightness on the order of 10{sup -15} photons cm{sup -2} s{sup -1} cm{sup -2} is examined. I find that this is not actually the maximum brightness and its value is parameter dependent, but it is nevertheless a valuable benchmark for identifying return-current losses in hard X-ray spectra. I discuss an observational approach to identifying return-current losses in flare data, including identification of a return-current 'bump' in X-ray light curves at low photon energies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up

X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the door to the study of pump-probe x-ray spectroscopy - specifically time-resolved x-ray absorption (trXAS) and time-resolved resonant inelastic x-ray scattering (trRIXS). In this paper we will present simulations of each of these spectroscopies using a time-domain full atomic multiplet, charge transfer Hamiltonian, adapted to study the properties of a generalized cluster model including a central transition metal ion caged by ligand atoms in a planar geometry. The numerically evaluated trXAS and trRIXS cross-sections for representative electron configurations 3d9 and 3d8 demonstrate the insights that can be obtained from charge transfer pumping, and how this nonequilibrium process affects ground and excited state properties. The straightforward characterization of the excitations in these systems, based on our analysis of the simulations, can serve as a benchmark for future experiments, as access to these time-resolved spectroscopic techniques becomes more widely available.

Jost, Daniel↗

DOE OSTI2015

Albany/FELIX: A parallel, scalable and robust, finite element, first-order Stokes approximation ice sheet solver built for advanced analysis

This paper describes a new parallel, scalable and robust finite element based solver for the first-order Stokes momentum balance equations for ice flow. The solver, known as Albany/FELIX , is constructed using the component-based approach to building application codes, in which mature, modular libraries developed as a part of the Trilinos project are combined using abstract interfaces and template-based generic programming, resulting in a final code with access to dozens of algorithmic and advanced analysis capabilities. Following an overview of the relevant partial differential equations and boundary conditions, the numerical methods chosen to discretize the ice flow equations are described, along with their implementation. The results of several verification studies of the model accuracy are presented using (1) new test cases for simplified two-dimensional (2-D) versions of the governing equations derived using the method of manufactured solutions, and (2) canonical ice sheet modeling benchmarks. Model accuracy and convergence with respect to mesh resolution are then studied on problems involving a realistic Greenland ice sheet geometry discretized using hexahedral and tetrahedral meshes. Also explored as a part of this study is the effect of vertical mesh resolution on the solution accuracy and solver performance. The robustness and scalability of our solver on these problems is demonstrated. Lastly, we show that good scalability can be achieved by preconditioning the iterative linear solver using a new algebraic multilevel preconditioner, constructed based on the idea of semi-coarsening.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Understanding the Impact of Return-Current Losses on the X-Ray Emission from Solar Flares

I obtain and examine the implications of one-dimensional analytic solutions for return-current losses on an initially power-law distribution of energetic electrons with a sharp low-energy cutoff in flare plasma with classical (collisional) resistivity. These solutions show, for example, that return-current losses are not sensitive to plasma density, but are sensitive to plasma temperature and the low energy cutoff of the injected nonthermal electron distribution. A characteristic distance from the electron injection site, x(sub rc), is derived. At distances less than x(sub rc) the electron flux density is not reduced by return-current losses, but plasma heating can be substantial in this region, in the upper, coronal part of the flare loop. Before the electrons reach the collisional thick-target region of the flare loop, an injected power-law electron distribution with a low-energy cutoff maintains that structure, but with a flat energy distribution below the cutoff energy, which is now determined by the total potential drop experienced by the electrons. Modifications due to the presence of collisional losses are discussed. I compare these results with earlier analytical results and with more recent numerical simulations. Emslie's 1980 conjecture that there is a maximum integrated X-ray source brightness on the order of 10(exp -15) photons per square centimeter per second per square centimeter is examined. I find that this is not actually a maximum brightness and its value is parameter dependent, but it is nevertheless a valuable benchmark for identifying return-current losses in hard X-ray spectra. I discuss an observational approach to identifying return-current losses in flare data, including identification of a return-current "bump" in X-ray light curves at low photon energies.

Holman, Gordon D.↗

NASA NTRS2012

Low-Dissipation Advection Schemes Designed for Large Eddy Simulations of Hypersonic Propulsion Systems

The 2nd-order upwind inviscid flux scheme implemented in the multi-block, structured grid, cell centered, finite volume, high-speed reacting flow code VULCAN has been modified to reduce numerical dissipation. This modification was motivated by the desire to improve the codes ability to perform large eddy simulations. The reduction in dissipation was accomplished through a hybridization of non-dissipative and dissipative discontinuity-capturing advection schemes that reduces numerical dissipation while maintaining the ability to capture shocks. A methodology for constructing hybrid-advection schemes that blends nondissipative fluxes consisting of linear combinations of divergence and product rule forms discretized using 4th-order symmetric operators, with dissipative, 3rd or 4th-order reconstruction based upwind flux schemes was developed and implemented. A series of benchmark problems with increasing spatial and fluid dynamical complexity were utilized to examine the ability of the candidate schemes to resolve and propagate structures typical of turbulent flow, their discontinuity capturing capability and their robustness. A realistic geometry typical of a high-speed propulsion system flowpath was computed using the most promising of the examined schemes and was compared with available experimental data to demonstrate simulation fidelity.

White, Jeffrey A.↗

DOE OSTI2016

IMPLEMENTATION AND VALIDATION OF A FULLY IMPLICIT ACCUMULATOR MODEL IN RELAP-7

This paper presents the implementation and validation of an accumulator model in RELAP-7 under the framework of preconditioned Jacobian free Newton Krylov (JFNK) method, based on the similar model used in RELAP5. RELAP-7 is a new nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). RELAP-7 is a fully implicit system code. The JFNK and preconditioning methods used in RELAP-7 is briefly discussed. The slightly modified accumulator model is summarized for completeness. The implemented model was validated with LOFT L3-1 test and benchmarked with RELAP5 results. RELAP-7 and RELAP5 had almost identical results for the accumulator gas pressure and water level, although there were some minor difference in other parameters such as accumulator gas temperature and tank wall temperature. One advantage of the JFNK method is its easiness to maintain and modify models due to fully separation of numerical methods from physical models. It would be straightforward to extend the current RELAP-7 accumulator model to simulate the advanced accumulator design.

Accumulator↗

DOE OSTI2021

Thermal-striping analysis methodology for sodium-cooled reactor design

Computational fluid dynamics simulations have been performed to study the applicability of engineering CFD methods for thermals striping analysis. Thermal striping is the fluctuating temperature profile in a solid caused by fluctuating fluid temperature, and the resulting fluctuating thermal stresses cause high cycle fatigue and eventual material failure. Here this study presents the methodology for thermal striping analysis that including a transient conjugate heat transfer RANS model and benchmark the results against a sodium triple jet experiment. The multiphysics calculations are implemented to analyze the thermal stresses in the solid domain caused by the coupled heat transfer between the fluid and solid domains. Validation data from a liquid sodium triple jet experiment include time-averaged temperature measurements and power spectra of the temperature signal. The numerical results agree well with these experimental measures, demonstrating key features such as the dominant frequency of temperature fluctuations. The applicability of a low-cost wall treatment method is demonstrated, enabling key computational savings. Finally, the performance of two finite element stress analysis software packages is compared, and the validity of the lower-cost method is confirmed. These results demonstrate the applicability of engineering methods for computational thermal striping calculations, enabling thermal striping estimations in large fluid systems such as the core of a Sodium-cooled nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Fusion burn-propagation simulations using the collisional and radiative particle-in-cell code TRIFORCE

The ability to accurately model burn propagation in inertial confinement fusion plasmas is crucial for advancing fusion energy research. This work presents enhancements to the triforce hybrid fluid-kinetic multiphysics code, focusing on its kinetic half, which employs the particle-in-cell (PIC) method with Monte Carlo collisions (MCC). We use a moment-preserving collision model that mitigates numerical noise, particularly in spherical geometries where particle weights vary significantly. Additionally, we refine the treatment of inverse bremsstrahlung to account for electron–ion collision frequency reductions in degenerate plasmas and incorporate a blackbody radiation source to enable realistic photon injection. These improvements enable the simulation of 1-dimensional (1D) spherical fusion burn propagation in deuterium–tritium plasmas. Benchmark comparisons with the hydra radiation-hydrodynamics code confirm that triforce accurately captures the dynamics of hot-spot expansion and burn propagation, demonstrating sensitivity to ignition thresholds consistent with theoretical models. Findings show the ignition cliff to be less steep in our work compared to radiation-hydrodynamic modeling. These results highlight the role of kinetic effects in fusion ignition physics and underscore the necessity of hybrid fluid-kinetic models for advancing predictive capabilities in high-energy-density plasma systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Quantum Monte Carlo Method in the Steady State

We present a numerically exact steady-state inchworm Monte Carlo method for nonequilibrium quantum impurity models. Rather than propagating an initial state to long times, the method is directly formulated in the steady state. This eliminates any need to traverse the transient dynamics and grants access to a much larger range of parameter regimes at vastly reduced computational costs. We benchmark the method on equilibrium Green’s functions of quantum dots in the noninteracting limit and in the unitary limit of the Kondo regime. We then consider correlated materials described with dynamical mean field theory and driven away from equilibrium by a bias voltage. We show that the response of a correlated material to a bias voltage differs qualitatively from the splitting of the Kondo resonance observed in bias-driven quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Production and Testing of the VITAMIN-B7 Fine-Group and BUGLE-B7 Broad-Group Coupled Neutron/Gamma Cross-Section Libraries Derived from ENDF/B-VII.0 Nuclear Data

New coupled neutron-gamma cross-section libraries have been developed for use in light water reactor (LWR) shielding applications, including pressure vessel dosimetry calculations. The libraries, which were generated using Evaluated Nuclear Data File/B Version VII Release 0 (ENDF/B-VII.0), use the same fine-group and broad-group energy structures as the VITAMIN-B6 and BUGLE-96 libraries. The processing methodology used to generate both libraries is based on the methods used to develop VITAMIN-B6 and BUGLE-96 and is consistent with ANSI/ANS 6.1.2. The ENDF data were first processed into the fine-group pseudo-problem-independent VITAMIN-B7 library and then collapsed into the broad-group BUGLE-B7 library. The VITAMIN-B7 library contains data for 391 nuclides. This represents a significant increase compared to the VITAMIN-B6 library, which contained data for 120 nuclides. The BUGLE-B7 library contains data for the same nuclides as BUGLE-96, and maintains the same numeric IDs for those nuclides. The broad-group data includes nuclides which are infinitely dilute and group collapsed using a concrete weighting spectrum, as well as nuclides which are self-shielded and group collapsed using weighting spectra representative of important regions of LWRs. The verification and validation of the new libraries includes a set of critical benchmark experiments, a set of regression tests that are used to evaluate multigroup crosssection libraries in the SCALE code system, and three pressure vessel dosimetry benchmarks. Results of these tests confirm that the new libraries are appropriate for use in LWR shielding analyses and meet the requirements of Regulatory Guide 1.190.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Machine Learning for Conservative-to-Primitive in Relativistic Hydrodynamics

The numerical solution of relativistic hydrodynamics equations in conservative form requires root-finding algorithms that invert the conservative-to-primitive variables map. These algorithms employ the equation of state of the fluid and can be computationally demanding for applications involving sophisticated microphysics models, such as those required to calculate accurate gravitational wave signals in numerical relativity simulations of binary neutron stars. This work explores the use of machine learning methods to speed up the recovery of primitives in relativistic hydrodynamics. Artificial neural networks are trained to replace either the interpolations of a tabulated equation of state or directly the conservative-to-primitive map. The application of these neural networks to simple benchmark problems shows that both approaches improve over traditional root finders with tabular equation-of-state and multi-dimensional interpolations. In particular, the neural networks for the conservative-to-primitive map accelerate the variable recovery by more than an order of magnitude over standard methods while maintaining accuracy. Neural networks are thus an interesting option to improve the speed and robustness of relativistic hydrodynamics algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1995

A compact solution to computational acoustics

This paper demonstrates that the linearized, dimensional Euler equations for acoustic computation can be accurately solved as a set of decoupled first-order wave equations, and that if ordered properly, this system of simple waves has unambiguous, easily implemented boundary conditions, allowing waves of same group speeds to pass through numerical boundaries or comply with wall conditions. Thus, the task of designing a complex multi-dimensional scheme with approximate far-field boundary conditions reduces to the design of higher order schemes for the one-dimensional simple wave equation. A compact finite-difference scheme and a characteristically exact but numerically n(th) order accurate boundary condition are introduced for solving the first order wave equation. Spanning a three-point two-level stencil, this low-dispersion implicit scheme has a third order spatial accuracy when used on nonuniform meshes, fourth order accurate on uniform meshes, and a temporal accuracy of second order due to the choice of trapezoidal integration for algorithmic simplicity. The robustness and accuracy of the scheme are demonstrated through a series of numerical experiments and comparisons with published results. When tested on the one-dimensional wave equation on a uniform grid, this scheme allows a Gaussian wave packet to pass through any finite domain with low numerical dispersion characteristic of a spatially fourth-order scheme and reflections at numerical boundaries maintained below truncation error. On highly stretched and irregular grids, only mild dispersions are found in the solution while solutions by other methods fail or are severely distorted. Yet, this scheme is no more sophisticated to solve or implement than the Crank-Nicolson scheme. This scheme has been tested on four categories of the ICASE/LaRC benchmark problems, which include propagation of acoustic and convective waves in Cartesian and cylindrical domains, reflection of acoustic wave at stationary/moving boundaries, and sound generation by gust-blade interaction.

Fung, K.-Y.↗

DOE OSTI2018

An Historic Perspective of NPDES Individual Permit for Storm Water Discharges from Solid Waste Management Units at Los Alamos National Laboratory - 18667

The Los Alamos National Laboratory (LANL) and the associated communities of Los Alamos and White Rock are located in Los Alamos County in north-central New Mexico approximately 60 mi north-northeast of Albuquerque and 25 mi northwest of Santa Fe. The 36-mi{sup 2} facility is situated on the Pajarito Plateau, which consists of a series of fingerlike mesas separated by deep east-to-west oriented canyons cut by predominately ephemeral and intermittent streams. The mesa tops range in elevation from approximately 7800 ft. on the flanks of the Jemez Mountains to about 6200 ft. at their eastern termination above the Rio Grande Canyon. The land surrounding the Laboratory is largely undeveloped. Public access to much of the facility is limited for safety and security reasons. Large tracts of surrounding land are held by the U.S. Forest Service (Santa Fe National Forest), the Bureau of Land Management (Bandelier National Monument), the General Services Administration and San Ildefonso Pueblo. Storm water discharges from Solid Waste Management Units (SWMUs) have been regulated at the LANL since the early 1990's and have evolved into an Individual Stormwater Permit (IP) that may be one of the most complex in the nation. Historically, storm water discharges from SWMUs at LANL were regulated under a nationwide general permit using a watershed based approach requiring a Storm Water Pollution Prevention Plan (SWPPP), monitoring at sub-watershed scale 'USGS like' gage stations, and inspection and maintenance of erosion controls. In 2001, the Cerro Grande Fire destroyed many Laboratory structures, residential homes and over 80,000 acres of forested lands in the upper watershed above Los Alamos that significantly changed the local hydrology. Several years later, a Federal Facilities Compliance Agreement (FFCA) was issued by U.S. Environmental Protection Agency (USEPA) that was followed by a Clean Water Act lawsuit filed by concerned citizens, the result of which required more focus on stormwater discharges from individual SWMUs and an IP covering over 400 Sites. The IP contains non-numeric technology-based effluent limitations, coupled with a comprehensive, coordinated inspection and monitoring program, to minimize pollutants in LANL's storm water discharges associated with historical industrial activities from specified Sites. Non-numeric technology-based effluent limitations include minimizing pollutants in discharges through erosion and sedimentation controls, management of run-on and runoff, employee training, inspection and maintenance of controls, annual reporting and public involvement. The IP establishes Target Action Levels (TALs) that are equivalent to New Mexico State water-quality criteria. These TALs are used as benchmarks to determine the effectiveness of control measures implemented under the IP. That is, storm water quality sample results from SWMU discharges are compared with applicable TALs. If one or more sample results exceed a TAL, LANL must take additional corrective action. The TAL results are also confounded by high levels of naturally occurring constituents such as aluminum and gross alpha, and urban constituents such as copper, zinc and PCBs which may not be a source from the regulated SWMU. Due to the remote rugged terrain, security access issues, number of monitoring locations, stringent TALs, reporting requirements and public involvement requirements, this permit is likely one of the most stringent and complex in the country. The Laboratory has implemented this permit in a compliant manner for the past seven years and is anticipating the issuance of a new permit in the next few months. This paper will cover permit requirements related to control measure installations, monitoring, reporting and public involvement as well as process improvements and remaining water quality initiatives such as developing studies to address issues such as discriminating between natural background levels and LANL-related contaminants during the execution of this unique permit. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

New correlated numerical methods for attosecond molecular single and double ionization

This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1990

Application of implicit numerical techniques to the solution of the three-dimensional diffusion equation

Implicit techniques for calculating three-dimensional, time-dependent heat diffusion in a cube are tested with emphasis on storage efficiency, accuracy, and speed of calculation. For this purpose, a tensor product technique with both Chebyshev collocation and finite differences and a generalized conjugate gradient technique with finite differences are used in conjunction with Crank-Nicolson discretization. An Euler explicit finite difference calculation is performed for use as a benchmark. The implicit techniques are found to be competitive with the Euler explicit method in terms of storage efficiency and speed of calculation and offer advantages both in accuracy and stability. Mesh stretching in the finite difference calculations is shown to markedly improve the accuracy of the solution.

Peltier, Leonard Joel↗

NASA NTRSDate not supplied

Numerical Investigation of Flow Over Periodic Hill

Hybrid turbulence modeling strategies that blend between large-eddy simulation and Reynolds-averaged Navier-Stokes promise to make optimal use of the available grid resolution. A delayed detached eddy simulation hybrid turbulence modeling strategy, based on the shear-stress transport turbulence model, was implemented into a finite-volume compressible Navier-Stokes code. Then the flow through a two-dimensional periodic hill channel was simulated. This geometry is a widely accepted benchmark test case for validating hybrid turbulence modeling strategies. The computational grid for the simulation was downloaded from a hybrid turbulence model validation website. The present hybrid turbulence model simulation predicts the size of the separated flow region as well as velocity and Reynolds stress profiles in good agreement with large-eddy simulation reference data.

Computational Fluid Dynamics↗

DOE OSTI2020

Assessment of CO 2 trapping mechanisms in partially depleted oil-bearing sands

The goal of this work is to evaluate various CO 2 sequestration mechanisms occurring in the Morrow B Sandstone in the Farnsworth Unit. A history-matched numerical simulation model was created using extensive geological, petrophysical, and operational data collected from the field. The numerical model is competent to investigate the impact of residual, structural-stratigraphic, solubility, and mineral trapping mechanisms on the fluid transportation dynamics and petrophysical property variations. The model forecasts the field response of 20 years of WAG injections. Afterward, all wells were shut-in, and the reservoir was allowed to evolve for 1000 years to investigate the fate of injected CO 2 . In this paper, we assess the impacts of various trapping mechanisms on oil recovery and CO 2 storage efficacy. By analyzing the results reported from the numerical simulation model, the in-situ fluid composition and mineralogy changes are also investigated. More importantly, we seek to confirm the petrophysical property variations due to the CO 2 injection with observations from laboratory measurements. The experiences gained from this study provide valuable insights regarding physiochemical storage induced by the CO 2 injection activities and serve as a benchmark case for future CO 2 enhanced oil recovery (EOR) projects involving reactive solute transport.

42 ENGINEERING↗

DOE OSTI2017

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions

Designing optimal electrolytes is key to enhancing the performance of energy storage devices,especially relating to cycle life, efficiency, and stability.1 Specifically, for future beyond-Li ion energy storage, there is still ample room for electrolyte improvements. Among the candidates for higher gravimetric energy storage, the Li-S battery is considered quite promising, owing to its theoretical specific energy density (2600 Wh/kg) and specific capacity (1675 mAh/g) and significantly lower cost as compared to state-of-art lithium-ion batteries.

36 MATERIALS SCIENCE↗