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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SAM User's Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Density constrained TDHF [Book Chapter]

In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach, dynamic microscopic calculations are carried out on a three-dimensional lattice and there are no adjustable parameters, the only input is the Skyrme effective NN interaction. After a review of the DC-TDHF theory and the numerical methods, we present results for heavy-ion potentials V (R), coordinate-dependent mass parameters M(R), and precompound excitation energies E*(R) for a variety of heavy-ion reactions. Using fusion barrier penetrabilities, we calculate total fusion cross sections σ(E c.m. ) for reactions between both stable and neutron-rich nuclei. We also determine capture cross sections for hot fusion reactions leading to the formation of superheavy elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Comparison of numerical weather prediction based deterministic and probabilistic wind resource assessment methods

Numerical weather prediction (NWP) models have been widely used for wind resource assessment. Model runs with higher spatial resolution are generally more accurate, yet extremely computational expensive. An alternative approach is to use data generated by a low resolution NWP model, in conjunction with statistical methods. In order to analyze the accuracy and computational efficiency of different types of NWP-based wind resource assessment methods, this paper performs a comparison of three deterministic and probabilistic NWP-based wind resource assessment methodologies: (i) a coarse resolution (0.5 degrees x 0.67 degrees) global reanalysis data set, the Modern-Era Retrospective Analysis for Research and Applications (MERRA); (ii) an analog ensemble methodology based on the MERRA, which provides both deterministic and probabilistic predictions; and (iii) a fine resolution (2-km) NWP data set, the Wind Integration National Dataset (WIND) Toolkit, based on the Weather Research and Forecasting model. Results show that: (i) as expected, the analog ensemble and WIND Toolkit perform significantly better than MERRA confirming their ability to downscale coarse estimates; (ii) the analog ensemble provides the best estimate of the multi-year wind distribution at seven of the nine sites, while the WIND Toolkit is the best at one site; (iii) the WIND Toolkit is more accurate in estimating the distribution of hourly wind speed differences, which characterizes the wind variability, at five of the available sites, with the analog ensemble being best at the remaining four locations; and (iv) the analog ensemble computational cost is negligible, whereas the WIND Toolkit requires large computational resources. Future efforts could focus on the combination of the analog ensemble with intermediate resolution (e.g., 10-15 km) NWP estimates, to considerably reduce the computational burden, while providing accurate deterministic estimates and reliable probabilistic assessments.

17 WIND ENERGY↗
DOE OSTI2020

An Overview of Gemma FY20 Verification Activities

Gemma verification activities for FY20 can be divided into three categories: the development of specialized quadrature rules, initial progress towards the development of manufactured solutions for code verification, and automated code-verification testing. In the method-of-moments implementation of the electric-field integral equation, the presence of a Green’s function in the four-dimensional integrals yields singularities in the integrand when two elements are nearby. To address these challenges, we have developed quadrature rules to integrate the functions through which the singularities can be characterized. Code verification is necessary to develop confidence in the implementation of the numerical methods in Gemma. Therefore, we have begun investigating the use of manufactured solutions to more thoroughly verify Gemma. Manufactured solutions provide greater flexibility for testing aspects of the code; however, the aforementioned singularities provide challenges, and existing work is limited in rigor and quantity. Finally, we have implemented automated code-verification testing using the VVTest framework to automate the mesh refinement and execution of a Gemma simulation to generate mesh convergence data. This infrastructure computes the observed order of accuracy from these data and compares it with the theoretical order of accuracy to either develop confidence in the implementation of the numerical methods or detect coding errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Stripe order in the underdoped region of the two-dimensional Hubbard model

Competing inhomogeneous orders are a central feature of correlated electron materials, including the high-temperature superconductors. The two-dimensional Hubbard model serves as the canonical microscopic physical model for such systems. Multiple orders have been proposed in the underdoped part of the phase diagram, which corresponds to a regime of maximum numerical difficulty. By combining the latest numerical methods in exhaustive simulations, we uncover the ordering in the underdoped ground state. We find a stripe order that has a highly compressible wavelength on an energy scale of a few kelvin, with wavelength fluctuations coupled to pairing order. The favored filled stripe order is different from that seen in real materials. Our results demonstrate the power of modern numerical methods to solve microscopic models, even in challenging settings.

Zheng, Bo-Xiao↗
DOE OSTI2016

Generalized spectral method for near-field optical microscopy

Electromagnetic interaction between a sub-wavelength particle (the “probe”) and a material surface (the “sample”) is studied theoretically. The interaction is shown to be governed by a series of resonances corresponding to surface polariton modes localized near the probe. The resonance parameters depend on the dielectric function and geometry of the probe as well as on the surface reflectivity of the material. Calculation of such resonances is carried out for several types of axisymmetric probes: spherical, spheroidal, and pear-shaped. For spheroids, an efficient numerical method is developed, capable of handling cases of large or strongly momentum-dependent surface reflectivity. Application of the method to highly resonant materials, such as aluminum oxide (by itself or covered with graphene), reveals a rich structure of multi-peak spectra and nonmonotonic approach curves, i.e., the probe-sample distance dependence. These features also strongly depend on the probe shape and optical constants of the model. For less resonant materials such as silicon oxide, the dependence is weak, so that the spheroidal model is reliable. The calculations are done within the quasistatic approximation with radiative damping included perturbatively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Crack Path Selection in Thermally Loaded Borosilicate/Steel Bibeam Specimen

Here, we have developed a novel specimen for studying crack paths in glass. Under certain conditions, the specimen reaches a state where the crack must select between multiple paths satisfying the K II = 0 condition. This path selection is a simple but challenging benchmark case for both analytical and numerical methods of predicting crack propagation. We document the development of the specimen, using an uncracked and instrumented test case to study the effect of adhesive choice and validate the accuracy of both a simple beam theory model and a finite element model. In addition, we present preliminary fracture test results and provide a comparison to the path predicted by two numerical methods (mesh restructuring and XFEM). The directional stability of the crack path and differences in kink angle predicted by various crack kinking criteria is analyzed with a finite element model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modeling of Powder Bed Manufacturing Defects

Powder bed additive manufacturing offers unmatched capabilities. The deposition resolution achieved is extremely high enabling the production of innovative functional products and materials. Achieving the desired final quality is, however, hampered by many potential defects that have to be managed in due course of the manufacturing process. Defects observed in products manufactured via powder bed fusion have been studied experimentally. In this effort we have relied on experiments reported in the literature and—when experimental data were not sufficient—we have performed additional experiments providing an extended foundation for defect analysis. There is large interest in reducing the effort and cost of additive manufacturing process qualification and certification using integrated computational material engineering. A prerequisite is, however, that numerical methods can indeed capture defects. A multiscale multiphysics platform is developed and applied to predict and explain the origin of several defects that have been observed experimentally during laser-based powder bed fusion processes. The models utilized are briefly introduced. The ability of the models to capture the observed defects is verified. The root cause of the defects is explained by analyzing the numerical results thus confirming the ability of numerical methods to provide a foundation for rapid process qualification.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High Order Discontinuous Galerkin Method and Applications (Final Technical Report)

This project aims at the developments and improvements of high order accurate discontinuous Galerkin finite element methods for solving partial differential equations arising from DOE applications. Algorithm development, improvement, analysis, implementation and applications aspects are addressed. The partial differential equations under study involve solutions with shocks or other discontinuities, rapidly changing regions, or multiscale solutions. These include the so-called convection dominated cases, such as the hyperbolic equations (e.g. Euler equations of gas dynamics), parabolic equations with small viscosities (e.g. high Reynolds number Navier-Stokes equations), KdV type equations with small dispersion describing water waves (small third derivative terms), time-dependent bi-harmonic equations and equations with hyper-viscosity (small fourth or higher even derivative terms), problems with highly oscillatory coefficients, or problems for which the macro-scale PDE models may not be correct in localized regions and a micro-scale model must be used instead. Furthermore, we are interested in the long time solutions of such equations with waves traveling a long distance, such as the electromagnetic waves. The requirement on numerical methods is thus high order accuracy, low dissipation/dispersion errors over long time, and a clean and sharp discontinuity resolution. It would also be highly desirable to have the numerical methods to be flexible for complicated geometry and boundary conditions, and to be easy in an adaptive and massively parallel environment. The discontinuous Galerkin finite element method has this potential, however the design and analysis of the discontinuous Galerkin method for each specific class of partial differential equations would require detailed research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Self-learning Monte Carlo method and cumulative update in fermion systems

In this study, we develop the self-learning Monte Carlo (SLMC) method, a general-purpose numerical method recently introduced to simulate many-body systems, for studying interacting fermion systems. Our method uses a highly efficient update algorithm, which we design and dub “cumulative update”, to generate new candidate configurations in the Markov chain based on a self-learned bosonic effective model. From a general analysis and a numerical study of the double exchange model as an example, we find that the SLMC with cumulative update drastically reduces the computational cost of the simulation, while remaining statistically exact. Remarkably, its computational complexity is far less than the conventional algorithm with local updates.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Non-adiabatic Dynamics in d + id-Wave Fermionic Superfluids

We consider a problem of non-adiabatic dynamics of a 2D fermionic system with d + id-wave symmetry of pairing amplitude. Under the mean-field approximation, we determine the asymptotic behavior of the pairing amplitude following a sudden change of coupling strength. We also study an extended d + id pairing system for which the long-time asymptotic states of the pairing amplitude in the collisionless regime can be determined exactly. By using numerical methods, we have identified three non-equilibrium steady states described by different long-time asymptotes of the pairing amplitude for both the non-integrable and the integrable versions of d + id-wave models. We found that despite of its lack of integrability, long-time dynamics resulting from pairing quenches in the non-integrable d + id model are essentially similar to the ones found for its exactly integrable extended d + id model. We also obtain the long-time phase diagram of the extended d + id model through the Lax construction that exploits underlying integrability showing that the dynamic phases obtained by numerics are consistent with the dynamics of the exactly integrable approach. Both models describe a topological fermionic system with a topologically non-trivial BCS phase appearing at weak coupling strength. We show that the presence of oscillating order parameter region in the chiral d + id pairing dynamics differs from the d-wave (d{sub x{sup 2}−y{sup 2}}), which may be used to probe pairing symmetries of chiral superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Building bulk geometry from the tensor Radon transform

Using the tensor Radon transform and related numerical methods, we study how bulk geometries can be explicitly reconstructed from boundary entanglement entropies in the specific case of AdS 3 /CFT 2 . We find that, given the boundary entanglement entropies of a 2d CFT, this framework provides a quantitative measure that detects whether the bulk dual is geometric in the perturbative (near AdS) limit. In the case where a well-defined bulk geometry exists, we explicitly reconstruct the unique bulk metric tensor once a gauge choice is made. We then examine the emergent bulk geometries for static and dynamical scenarios in holography and in many-body systems. Apart from the physics results, our work demonstrates that numerical methods are feasible and effective in the study of bulk reconstruction in AdS/CFT.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

GridLAB-D: An Agent-Based Simulation Framework for Smart Grids

Simulation of smart grid technologies requires a fundamentally new approach to integrated modeling of power systems, energy markets, building technologies, and the plethora of other resources and assets that are becoming part of modern electricity production, delivery, and consumption systems. As a result, the US Department of Energy’s Office of Electricity commissioned the development of a new type of power system simulation tool called GridLAB-D that uses an agent-based approach to simulating smart grids. This paper presents the numerical methods and approach to time-series simulation used by GridLAB-D and reviews applications in power system studies, market design, building control system design, and integration of wind power in a smart grid.

agent↗
DOE OSTI2016

ON THE PROPER USE OF THE REDUCED SPEED OF LIGHT APPROXIMATION

I show that the reduced speed of light (RSL) approximation, when used properly (i.e., as originally designed—only for local sources but not for the cosmic background), remains a highly accurate numerical method for modeling cosmic reionization. Simulated ionization and star formation histories from the “Cosmic Reionization on Computers” project are insensitive to the adopted value of the RSL for as long as that value does not fall below about 10% of the true speed of light. A recent claim of the failure of the RSL approximation in the Illustris reionization model appears to be due to the effective speed of light being reduced in the equation for the cosmic background too and hence illustrates the importance of maintaining the correct speed of light in modeling the cosmic background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Quantitative Microstructure Characterization of a NMC Electrode

Performance of lithium-ion batteries (LIBs) is strongly influenced by the porous microstructure of their electrodes. In this work, 3D microstructures of calendared and un-calendared positive electrode LiNi1/3Mn1/3Co1/3O2 (NMC) have been investigated in order to extract relevant properties useful for battery modeling. Transport (volume fraction, connectivity, particle size and tortuosity) and electrochemical (specific surface area) properties have been calculated for the pore and the active material. Special attention has been paid to determine the size of the so-called representative volume element (RVE) required to be statistically representative of the heterogeneous medium. Several parameters have been calculated using a panel of different numerical methods in order to compare their results. Besides, the image level of detail has been evaluated (using original criteria based upon edge detection) to assess the overall data quality available for the study.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Hydrodynamic instabilities and heat transfer characteristics in the duct flow of a fluid in the supercritical thermodynamic regime

The behavior of fluids at supercritical thermodynamic conditions is inherently complex due to large variations in thermodynamic and transport properties. Recent numerical and experimental investigations illustrate ongoing interest for these fluids, especially supercritical CO 2 and supercritical water, for a variety of applications. For example, supercritical water reactors (SCWR) operate in this extreme condition of high-pressure and temperature, resulting in highly dynamic flow fields and unexpected heat transfer regimes. The potential heat transfer benefits in this regime are directly associated with the extreme variations in thermodynamic and transport properties, which occur at, and above, the critical point. This work characterizes the hydrodynamic instabilities that arise for fluids at supercritical thermodynamic conditions when buoyancy forces are significant. Two specific configurations are considered, a natural convection cavity flow, and a mixed convection, heated, horizontal channel flow. Natural convection flow in a cavity is a classical configuration with expected behavior below the critical point. This configuration aids in characterizing the effect of the variable properties in the supercritical thermodynamic regime. Further, limited studies in the existing literature have been conducted for low-Reynolds and intermediate-Rayleigh numbers, mixed-convection channel flows for supercritical water, which is the focus of the channel flow configuration. To investigate the thermally driven hydrodynamic instabilities in this regime, a high-order fully-implicit numerical method is used. Such strong variations in thermophysical properties (in particular, density) are difficult to simulate and an altogether compressible framework is needed. Therefore, the compressible Navier-Stokes equations are solved without any additional assumptions. The fully implicit, high-order in space and time, reconstructed discontinuous Galerkin method as implemented within the multi-physics code called ALE3D (Arbitrary Lagrangian and Eulerian in 2D and 3D), developed at Lawrence Livermore National Laboratory (LLNL), is used. This fully implicit, L-stable method accurately captures the compressible nature of the ow in the limit of very low Mach number. It has been widely accepted that above the critical point, only one phase is observed. However, recent research has indicated the existence of the distinct gas-like and liquid-like regions separated by the Widom line, the locus of the maxima of the specific heat. Along the Widom line, density decreases 6-fold, viscosity drops by a factor of 2, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film boiling. A pseudo-film at the heated wall of the cavity and the horizontal channel is observed where buoyancy forces induce mixing through the specific configurations. Further the local Rayleigh and Richardson numbers provide maps of the flow field and the buoyancy forces driving the microscopic mixing. In the first chapter, I describe a background of supercritical fluid and the various applications. The second chapter focuses on the mathematical model and numerical method used for simulations, where a description of the equation of state for supercritical water is described. The third chapter focuses on the natural convection cavity with a heated bottom wall. In this cavity a gas-like and a liquid-like flow within the supercritical thermodynamic regime are observed. The fourth chapter focuses on a forced convection, horizontal channel, distinguishing between the gas-like, liquid-like, and mixed flow regimes. Mixed convection flow, with the addition of gravitational forces in the horizontal channel show the influence of variable properties on the hydrodynamic development, heat transfer, and rising instabilities. The last chapter of this research focuses on characterizing the unstable hydrodynamics through time-averaging processes and analysis of the movement of energy through the developing plumes.

42 ENGINEERING↗
DOE OSTI2015

Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide

A model is presented for recombination of charge carriers at evolving displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with the details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers, and defects within a representative spherically symmetric cluster of defects. The initial radial defect profiles within the cluster were determined through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to displacement damage from energetic particle irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Implementing Ordinary Differential Equation Solvers in Rust Programming Language for Modeling Vehicle Powertrain Systems: Preprint

Efficient and accurate ordinary differential equation (ODE) solvers are necessary for powertrain and vehicle dynamics modeling. However, current commercial ODE solvers can be financially prohibitive, leading to a need for accessible, effective, open-source ODE solvers designed for powertrain modeling. Rust is a compiled programming language that has the potential to be used for fast and easy-to-use powertrain models, given its exceptional computational performance, robust package ecosystem, and short time required for modelers to become proficient. However, of the three commonly used (>3,000 downloads) packages in Rust with ODE solver capabilities, only one has more than four numerical methods implemented, and none are designed specifically for modeling physical systems. Therefore, the goal of the Differential Equation System Solver (DESS) was to implement accurate ODE solvers in Rust designed for the component-based problems often seen in powertrain modeling. DESS is a text-based software package that provides a flexible framework for building and solving systems of ODEs. This allows DESS to be included as a dependency for automotive powertrain models that require a variety of solvers and solver configurations. Seven explicit ODE solver methods have been implemented in DESS: Euler’s, Heun’s, midpoint, Ralston’s, classic Runge-Kutta, Bogacki-Shampine, and Cash-Karp. These represent five fixed-step methods and two adaptive-step methods. This paper shows that the solver implementations increase accuracy and computational efficiency compared to Euler's method when modeling a system of three thermal masses in Rust. DESS also includes features designed for modeling component-based physical systems. Users can define relationships between nodes in their system, which the package then translates into a system of equations, leading to simpler and more intuitive code. In the case of a three-thermal-mass system, the user can specify node thermal properties (e.g., thermal capacitance), how nodes are interconnected, and thermal conductance between nodes rather than providing a system of equations. The core contribution from this work is an open-source, text-based Rust package with ODE solvers for automotive powertrain modeling to support cost-free, fast, and accurate simulation.

ADVANCED PROPULSION SYSTEMS↗