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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Continuous Integration, In-Code Documentation, and Automation for Nuclear Quality Assurance Conformance

The Multiphysics Object Oriented Simulation Environment (MOOSE) is an open-source, finite element framework for solving highly coupled sets of nonlinear equations. The development of the framework and applications occurs concurrently using an agile, continuous-integration software package. Included in the framework is an in-code, extensible documentation system. Using these two tools in union with the repository management tools GitHub and GitLab, a software quality plan was created and followed such that MOOSE and a MOOSE-based application (BISON) have been shown to meet the American Society of Mechanical Engineers’ Nuclear Quality Assurance-1 standard. The approach relies heavily on automation for both testing and documentation. The resulting effort demonstrates that a rigorous software quality plan may be implemented that incurs a minimal impact on day-to-day development of the software, satisfying the stringent guidelines necessary to operate the software in a safety function within a nuclear facility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Ladder symmetries and Love numbers of Reissner-Nordström black holes

It is well known that asymptotically flat black holes in general relativity have vanishing tidal Love numbers. In the case of Schwarzschild and Kerr black holes, this property has been shown to be a consequence of a hidden structure of ladder symmetries for the perturbations. In this work, we extend the ladder symmetries to non-rotating charged black holes in general relativity. As opposed to previous works in this context, we adopt a more general definition of Love numbers, including quadratic operators that mix gravitational and electromagnetic perturbations in the point-particle effective field theory. We show that the calculation of a subset of those couplings in full general relativity is affected by an ambiguity in the split between source and response, which we resolve through an analytic continuation. As a result, we derive a novel master equation that unifies scalar, electromagnetic and gravitational perturbations around Reissner-Nordström black holes. The equation is hypergeometric and can be obtained from previous formulations via nontrivial field redefinitions, which allow to systematically remove some of the singularities and make the presence of the ladder symmetries more manifest.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A Hybrid Lagrangian/Eulerian Collocated Velocity Advection and Projection Method for Fluid Simulation

Abstract We present a hybrid particle/grid approach for simulating incompressible fluids on collocated velocity grids. Our approach supports both particle‐based Lagrangian advection in very detailed regions of the flow and efficient Eulerian grid‐based advection in other regions of the flow. A novel Backward Semi‐Lagrangian method is derived to improve accuracy of grid based advection. Our approach utilizes the implicit formula associated with solutions of the inviscid Burgers’ equation. We solve this equation using Newton's method enabled by C 1 continuous grid interpolation. We enforce incompressibility over collocated, rather than staggered grids. Our projection technique is variational and designed for B‐spline interpolation over regular grids where multiquadratic interpolation is used for velocity and multilinear interpolation for pressure. Despite our use of regular grids, we extend the variational technique to allow for cut‐cell definition of irregular flow domains for both Dirichlet and free surface boundary conditions.

Gagniere, S.↗
DOE OSTI2023

CTH v.13.0

SAND2023-06647O The latest version of the CTH suite of computer codes is a flexible software system designed to treat a wide range of shock wave propagation and material motion phenomena in 1-D, 2-D, or 3-D. CTH has models suitable for most conditions encountered in shock physics including material strength, fracture, distended materials, high explosives, and a variety of boundary conditions. Finite-volume analogs of the Lagrangian equations of momentum and energy conservation are employed with continuous rezoning to construct Eulerian differencing. Adaptive mesh refinement is available for maximizing resolution in regions of interest. Full Lagrangian numerical methods are available for mechanical or structural response.

Schumacher, Shane↗
DOE OSTI2025

An Accurate SUPG-stabilized Continuous Galerkin Discretization for Anisotropic Heat Flux in Magnetic Confinement Fusion

We present a novel spatial discretization for the anisotropic heat conduction equation, aimed at improved accuracy at the high levels of anisotropy seen in a magnetized plasma, for example, for magnetic confinement fusion. The new discretization is based on a mixed formulation, introducing a form of the directional derivative along the magnetic field as an auxiliary variable and discretizing both the temperature and auxiliary fields in a continuous Galerkin (CG) space. Both the temperature and auxiliary variable equations are stabilized using the streamline upwind Petrov–Galerkin (SUPG) method, ensuring a better representation of the directional derivatives and therefore an overall more accurate solution. This approach can be seen as the CG-based version of our previous work (Wimmer, Southworth, Gregory, Tang, 2024), where we considered a mixed discontinuous Galerkin (DG) spatial discretization including DG-upwind stabilization. We prove consistency of the novel discretization, and demonstrate its improved accuracy over existing CG-based methods in test cases relevant to magnetic confinement fusion. This includes a long-run tokamak equilibrium sustainment scenario, demonstrating a 35% and 32% spurious heat loss for existing primal and mixed CG-based formulations versus 4% for our novel SUPG-stabilized discretization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Structural Aspects of Neutron Survival Probabilities

The neutron survival probability (and related quantities including probabilities of extinction and initiation) is a central element of the broader stochastic theory of neutron populations and finds application in fields including reactor start-up, analysis of reactor power bursts and criticality accidents, and safeguards. In a full neutron transport formulation, the equation governing the single-neutron survival probability is a backward or adjoint-like integro-partial differential equation with the added complexity of being highly nonlinear. Analogous formulations of this equation exist in the context of many approximate theories of neutron transport, with the point kinetics formulation having received significant theoretical attention since the 1940s. This work continues this tradition by providing a novel analysis of the single-neutron survival probability equation using the tools of boundary layer theory. The analysis reveals that the “fully dynamic” solution of the single-neutron survival probability equation—and some key probability distributions derived from it—may be cast as a singular perturbation around the underlying quasi-static single-neutron probability of initiation. In this perturbation solution, the expansion parameter is the ratio of the neutron generation time to a macroscopic time scale characterizing the overall system evolution; this interpretation illuminates some of the fundamental structural aspects of neutron survival phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Speedup of UEDGE Parameter Scans Using Machine-Learning Optimized OpenMP Parallelization and a Continuation Solver

This article presents the OpenMP parallelization of the preconditioning Jacobian assembly and right‐hand side residual evaluation in UEDGE. A continuation algorithm, utilizing the internal NKSOL implicit Jacobian‐Free Newton‐Krylov solver to efficiently scan physical parameters, is also presented. The implemented parallelization reduces the computational time for a benchmark scan run on 32 threads by compared to the serial version when using trained random forest regression models to identify the optimal decomposition of the system of equations. Random forest regression models applied to the UEDGE time‐dependent and continuation solver algorithms did not yield meaningful improvement in computational performance. A benchmark DIII‐D gas injection rate scan in the 0.35–0.75 kA interval, performed on a test cluster using the parallelized code and continuation solver, produced 1066 steady‐state solutions with a 22 s average wall‐clock computational time per steady‐state solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Phase diagram to demarcate supercritical, transcritical, and continuous phase regimes for binary fluid equilibrium mixing relevant to combustion applications

Here, a robust methodology to develop phase diagrams of binary fluid mixtures at fixed thermo dynamic conditions (pressure, temperature, and mole fraction) as well as of two initially separated fluids undergoing mixing near critical conditions are presented for fluids and con ditions relevant to rockets, gas turbines, and diesel engine applications. Phase equilibria of mixtures is first examined to provide insight into the continuous-phase mixing behavior (including but not limited to supercritical behavior), and to develop a broadly applicable phase-diagram for binary fluid mixtures at fixed conditions. Next, adiabatic mixing theory and reduced Helmholtz equations of state are used to predict the thermodynamic conditions required to attain continuous-phase binary fluid mixing near critical conditions. Then, a 3D surface diagram (P,T fuel ,T amb ) separating single and two-phase regions is constructed by varying the ambient pressure and the initial temperatures of the two fluids. Polynomial fits of the 3D surfaces for 10 different binary mixtures are tabulated for nitrogen-alkane and methane-oxygen blends relevant to air-breathing and propellant based engines, respectively.

42 ENGINEERING↗
DOE OSTI2023

Rheology of concentrated fiber suspensions with a load-dependent friction coefficient

Here we investigate the effects of fiber aspect ratio, roughness, flexibility, and volume fraction on the rheology of concentrated suspensions in a steady shear flow using direct numerical simulations. We model the fibers as inextensible continuous flexible slender bodies with the Euler-Bernoulli beam equation governing their dynamics suspended in an incompressible Newtonian fluid. The fiber dynamics and fluid flow coupling is achieved using the immersed boundary method. In addition, the fiber surface roughness might lead to interfiber contacts, resulting in normal and tangential forces between the fibers, which follow Coulomb’s law of friction. The surface roughness is modeled as hemispherical protrusions on the fiber surfaces. Their deformation results in a normal load-dependent friction coefficient. Our simulations accurately predict the experimentally observed shear thinning in fiber suspensions. Furthermore, we find that the suspension viscosity η increases with increasing the volume fraction, roughness, fiber rigidity, and aspect ratio. The increase in η is the macroscopic manifestation of a similar increase in the microscopic contact contribution to the total stress with these parameters. In addition, we observe positive and negative first N 1 and second N 2 normal stress differences, respectively, with |N 2 | < |N 1 |, in agreement with previous experiments. Last, we propose a modified Maron-Pierce law to quantify the reduction in the jamming volume fraction by increasing the fiber aspect ratio and roughness. Our results and analysis establish the use of fiber surface tribology to tune the suspension flow behavior.

42 ENGINEERING↗
DOE OSTI2022

A Stochastic Reduced-Order Model for Statistical Microstructure Descriptors Evolution

Integrated computational materials engineering (ICME) models have been a crucial building block for modern materials development, relieving heavy reliance on experiments and significantly accelerating the materials design process. However, ICME models are also computationally expensive, particularly with respect to time integration for dynamics, which hinders the ability to study statistical ensembles and thermodynamic properties of large systems for long time scales. To alleviate the computational bottleneck, we propose to model the evolution of statistical microstructure descriptors as a continuous-time stochastic process using a non-linear Langevin equation, where the probability density function (PDF) of the statistical microstructure descriptors, which are also the quantities of interests (QoIs), is modeled by the Fokker–Planck equation. In this work, we discuss how to calibrate the drift and diffusion terms of the Fokker–Planck equation from the theoretical and computational perspectives. The calibrated Fokker–Planck equation can be used as a stochastic reduced-order model to simulate the microstructure evolution of statistical microstructure descriptors PDF. Considering statistical microstructure descriptors in the microstructure evolution as QoIs, we demonstrate our proposed methodology in three integrated computational materials engineering (ICME) models: kinetic Monte Carlo, phase field, and molecular dynamics simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Substrate-explicit Modeling Tutorial

This tutorial Narrative demonstrates how to apply thermodynamic theory, also known as lambda theory, to convert molecular formulas of compounds (derived from FTICR-MS peaks using Formulatiry and R codes) into stoichiometric and kinetic forms of biogeochemical reactions and how to use the resulting kinetic equations to simulate dynamic conversion of compounds in batch and continuous stirred tank reactors. It will address under what conditions respiration rates are driven by thermodynamics, and how respiration rates respond to the variations in parameters and input variables and how to interpret the results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Fourier Neural Networks as Function Approximators and Differential Equation Solvers

We present a Fourier neural network (FNN) that can be mapped directly to the Fourier decomposition. The choice of activation and loss function yields results that replicate a Fourier series expansion closely while preserving a straightforward architecture with a single hidden layer. The simplicity of this network architecture facilitates the integration with any other higher-complexity networks, at a data pre- or postprocessing stage. We validate this FNN on naturally periodic smooth functions and on piecewise continuous periodic functions. We showcase the use of this FNN for modeling or solving partial differential equations with periodic boundary conditions. The main advantages of the current approach are the validity of the solution outside the training region, interpretability of the trained model, and simplicity of use.

Fourier decomposition↗
DOE OSTI2022

Approximation rates of DeepONets for learning operators arising from advection–diffusion equations

Here we present the analysis of approximation rates of operator learning in Chen and Chen (1995) and Lu et al. (2021), where continuous operators are approximated by a sum of products of branch and trunk networks. In this work, we consider the rates of learning solution operators from both linear and nonlinear advection–diffusion equations with or without reaction. We find that the approximation rates depend on the architecture of branch networks as well as the smoothness of inputs and outputs of solution operators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

High-Fidelity, Low-Dissipation/Symmetry-Preserving Numerical Scheme for Solving the Euler Equations with Unstructured, Metric-Based Mesh Adaptation

This work presents an overview of a high-fidelity compressible Euler solver that utilizes the continuous Galerkin (CG) method with added artificial numerical diffusion for stabilization to solve a variety of unsteady and steady benchmark inviscid flow problems. This work shows that discretizing the Euler equations with this CG approach and first order basis functions produces a cost-effective stencil as well as simple well-posed boundary conditions. We show through convergence testing with manufactured solutions that the reduced stencil of CG, combined with the low amount of artificial diffusion required when using the stabilization method outlined in this work, leads to stable and highly accurate results for a variety of unsteady and steady applications. When combined with the adaptive mesh refinement approach used for many of the cases in this work, our results show that the flow solver achieves even more accurate results. A variety of inviscid flow cases are presented in this work, including transient 2D cases with complex shock structures and several steady 3D airfoils sections with a constant span.

Doetsch, Kevin [ORNL] (ORCID:0000000267051705)↗
DOE OSTI2022

Next Generation Solvent Vapor Pressure Testing

Previous work by Savannah River National Laboratory (SRNL) indicated that the actual Next Generation Solvent vapor pressure would be higher than the Original Caustic Side Solvent Extraction (CSSX) solvent vapor pressure, but below a bounding vapor pressure using Raoult’s Law. Since solvent vapor pressure has a significant impact on Composite Lower Flammability Limits (CLFL) and attendant accident analyses, obtaining an additional margin from the bounding NGS vapor pressure would be valuable. In order to quantify how much margin might be gained from the NGS bounding solvent, SRNL researchers were requested to perform vapor pressure testing with the Next Generation Solvent (NGS) by Savannah River Mission Completion (SRMC). The vapor pressure curve for the NGS formulation set to be deployed at the Salt Waste Processing Facility (SWPF) has been determined by SRNL up to 55°C (131°F) using headspace Gas Chromatography (GC). It was expected that NGS would have a higher vapor pressure than the Original CSSX solvent; however, experimental results indicate a lower vapor pressure. At this time, it is uncertain if this difference is due to the 7x increase in concentration of the large calixarene in the solvent (0.007M BOBCalix in Original CSSX solvent vs. 0.05M MaxCalix in NGS) or to minor batch-to-batch variations in Isopar-L constituents. The NGS and the Original CSSX solvent vapor pressure data were fitted to the Antoine Equation. The Antoine equation gives a more accurate representation of the expected vapor pressure of the solvents outside of the temperature range tested. The Antoine equation fitting for NGS is given below: $P=10^{6.364⁻\frac{1788.4}{T+219.3}}$. Where, p is the vapor pressure (partial pressure) of NGS in mmHg and T is the temperature in °C. It is recommended that SRMC either continue using the more conservative Isopar-L vapor pressure calculations at SWPF with the equation developed for the Original CSSX solvent, or the equation presented above for the NGS solvent. Additionally, it is recommended to study the variability in Isopar-L vapor pressure between lots.

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

Black hole scattering and partition functions

When computing the ideal gas thermal canonical partition function for a scalar outside a black hole horizon, one encounters the divergent single-particle density of states (DOS) due to the continuous nature of the normal mode spectrum. Recasting the Lorentzian field equation into an effective 1D scattering problem, we argue that the scattering phases encode non-trivial information about the DOS and can be extracted by “renormalizing” the DOS with respect to a reference. This defines a renormalized free energy up to an arbitrary additive constant. Interestingly, we discover that the 1-loop Euclidean path integral, as computed by the Denef-Hartnoll-Sachdev formula, fixes the reference free energy to be that on a Rindler-like region, and the renormalized DOS captures the quasinormal modes for the scalar. We support these claims with the examples of scalars on static BTZ, Nariai black holes and the de Sitter static patch. For black holes in asymptotically flat space, the renormalized DOS is captured by the phase of the transmission coefficient whose magnitude squared is the greybody factor. We comment on possible connections with recent works from an algebraic point of view.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Crack opening calculation in phase-field modeling of fluid-filled fracture: A robust and efficient strain-based method

The phase-field method has become popular for the numerical modeling of fluid-filled fractures, thanks to its ability to represent complex fracture geometry without algorithms. However, the algorithm-free representation of fracture geometry poses a significant challenge in calculating the crack opening (aperture) of phase-field fracture, which governs the fracture permeability and hence the overall hydromechanical behavior. Although several approaches have been devised to compute the crack opening of phase-field fracture, they require a sophisticated algorithm for post-processing the phase-field values or an additional parameter sensitive to the element size and alignment. Here, we develop a novel method for calculating the crack opening of fluid-filled phase-field fracture, which enables one to obtain the crack opening without additional algorithms or parameters. Here we transform the displacement-jump-based kinematics of a fracture into a continuous strain-based version, insert it into a force balance equation on the fracture, and apply the phase-field approximation. Through this procedure, we obtain a simple equation for the crack opening which can be calculated with quantities at individual material points. We verify the proposed method with analytical and numerical solutions obtained based on discrete representations of fractures, demonstrating its capability to calculate the crack opening regardless of the element size or alignment.

58 GEOSCIENCES↗
DOE OSTI2022

A compact x-ray diffraction system for dynamic compression experiments on pulsed-power generators

Pulsed-power generators can produce well-controlled continuous ramp compression of condensed matter for high-pressure equation-of-state studies using the magnetic loading technique. X-ray diffraction (XRD) data from dynamically compressed samples provide direct measurements of the elastic compression of the crystal lattice, onset of plastic flow, strength–strain rate dependence, structural phase transitions, and density of crystal defects, such as dislocations. Here, we present a cost-effective, compact, pulsed x-ray source for XRD measurements on pulsed-power-driven ramp-loaded samples. This combination of magnetically driven ramp compression of materials with a single, short-pulse XRD diagnostic will be a powerful capability for the dynamic materials’ community to investigate in situ dynamic phase transitions critical to equation of states. Finally, we present results using this new diagnostic to evaluate lattice compression in Zr and Al and to capture signatures of phase transitions in CdS.

47 OTHER INSTRUMENTATION↗