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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 397 records · Page 22

A conservative, interface-resolved, compressible framework for the modeling and simulation of liquid/gas phase change

This paper presents a method for simulating evaporation in a compressible, interface-resolved framework appropriate for modeling problems of engineering interest. In order to achieve robustness and broad applicability, the method has been designed to discretely enforce consistent mass and thermal energy transport at the phase interface, to globally conserve mass, momentum, and energy, and to be capable of modeling compressible and incompressible systems. Verification is performed via the Sod-shock test, one-dimensional heat conduction, evaporation from a planar interface, and evaporation of three-dimensional droplets. Convergence with increasing mesh resolution is demonstrated in all tested configurations, and conservation is maintained near machine precision for a translating droplet. Conservation and accurate phase change rates are preserved at the low numerical resolutions commonly encountered in engineering calculations. Following verification, the method is validated by comparison to an empirical correlation for evaporating droplets in high temperature crossflow, and the presentation concludes with the simulation of an iso-octane spray at conditions representative of gasoline direct injection. In conclusion, successful verification, validation, and demonstrated practical utility suggest the method to be an accurate, efficient, and robust approach for the study of phase change in engineering systems.

97 MATHEMATICS AND COMPUTING↗

A Scalable Algorithm for Radiative Heat Transfer Using Reverse Monte Carlo Ray Tracing

Radiative heat transfer is an important mechanism in a class of challenging engineering and research problems. A direct all-to-all treatment of these problems is prohibitively expensive on large core counts due to pervasive all- to-all MPI communication. The massive heat transfer problem arising from the next generation of clean coal boilers being modeled by the Uintah framework has radiation as a dominant heat transfer mode. Reverse Monte Carlo ray tracing (RMCRT) can be used to solve for the radiative-flux divergence while accounting for the effects of participating media. The ray tracing approach used here replicates the geometry of the boiler on a multi-core node and then uses an all-to-all communication phase to distribute the results globally. The cost of this all-to-all is reduced by using an adaptive mesh approach in which a fine mesh is only used locally, and a coarse mesh is used elsewhere. Here, a model for communication and computation complexity is used to predict performance of this new method. We show this model is consistent with observed results and demonstrate excellent strong scaling to 262K cores on the DOE Titan system on problem sizes that were previously computationally intractable.

97 MATHEMATICS AND COMPUTING↗

Mortar-based Cohesive Zone Model with Application to TRISO Particle Debonding

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This report outlines work towards the development of an integrated, mortar-based cohesive zone framework with mechanical contact. We model debonding of tri-structural isotropic (TRISO) layers using a mortar approach, extending the framework used for mechanical contact, using weighted quantities. A bilinear mixed mode traction approach, already used in Jiang et al. (2021), is applied analogously herein to model debonding between TRISO particle layers. The examples include the debonding of the inner pyrolytic carbon (IPyC) from the silicon carbide (SiC) layers, as well as partial and full debonding of the buffer from the IPyC layers. Both 2D and 3D examples are utilized to demonstrate the superior numerical performance of the new mortar approach, which allows for modeling arbitrarily meshed interfaces (i.e., non-matching discretizations).

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Meso-scale framework for modeling granular material using computed tomography

Numerical modeling of unconsolidated granular materials is comprised of multiple nonlinear phenomena. Accurately capturing these phenomena, including grain deformation and intergranular forces depends on resolving contact regions several orders of magnitude smaller than the grain size. Here, we investigate a method for capturing the morphology of the individual particles using computed X-ray and neutron tomography, which allows for accurate characterization of the interaction between grains. The ability of these numerical approaches to determine stress concentrations at grain contacts is important in order to capture catastrophic splitting of individual grains, which has been shown to play a key role in the plastic behavior of the granular material on the continuum level. Discretization approaches, including mesh refinement and finite element type selection are presented to capture high stress concentrations at contact points between grains. The effect of a grain’s coordination number on the stress concentrations is also investigated.

36 MATERIALS SCIENCE↗

Unstructured mesh-based multi-physics reactor transient simulation with iMC code

In this study, we present a time-dependent Monte Carlo simulation result about a complex fuel-loaded light water reactor system with thermal-hydraulic feedback using the KAIST iMC code. The intra-pin temperature distribution is calculated based on Monte Carlo-tallied detailed power distribution and the finite element heat transfer method. The temperature effect of fuel, absorber, and coolant are adequately reflected into the dynamic response by the on-the-fly Doppler broadened cross-section correction. For the time-dependent Monte Carlo transport simulation, the predictor-corrector quasi-static Monte Carlo method is used for this study. We tested the coupled analysis framework with a 17-by-17 fuel assembly loaded with the centrally-shielded burnable absorber (CSBA) fuel element. The temperature feedback effect on the material cross-section and the moderator density incurred negative reactivity in response to the external positive reactivity insertion, showing the inherent stability of the reactor system. The pin-wise power and temperature change during the system transient are presented and discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generator coordinate method for transition-state dynamics in nuclear fission

Since its beginnings, fission theory has assumed that low-energy induced fission takes place through transition-state channels at the barrier tops. Nevertheless, up to now there is no microscopic theory applicable to those conditions. We suggest that modern reaction theory is suitable for this purpose, and propose a methodology based on a configuration-interaction framework using the generator coordinate method (GCM). Simple reaction-theoretic models are constructed with the Gaussian overlap approximation to parametrize both the dynamics within the channels and their incoherent couplings to states outside the barrier. The physical characteristics of the channels examined here are their effective bandwidths and the quality of the coupling to compound-nucleus states as measured by the transmission factor T. We also investigate the spacing of GCM states with respect to their degree of overlap. We find that a rather coarse mesh provides an acceptable accuracy for estimating the bandwidths and transmission factors. The common numerical stability problem in using the GCM is avoided due to the choice of meshes and the finite bandwidths of the channels. Here, the bandwidths of the channels are largely controlled by the zero-point energy with respect to the collective coordinate in the GCM configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute

The FASTMath SciDAC Institute addressed two key challenges that application scientists faced at the beginning of SciDAC-3. First, FASTMath helped them continue to improve the quality of their simulations by increasing accuracy and reliability of both their software and algorithms. Second, FASTMath helped them adapt their computations to make effective use of high-end computing facilities acquired by DOE over the past five years. This required the development of new mathematical algorithms that were appropriate for the physics problems being solved, implementations that scaled to million-way parallelism, and software that effectively leveraged both distributed memory and on-node parallelism. The Rensselaer Polytechnic Institute team’s efforts focused on the unstructured mesh technologies developed by FASTMath.

97 MATHEMATICS AND COMPUTING↗

An implicit-in-time DPG formulation of the 1D1V Vlasov-Poisson equations

Efficient solution of the Vlasov equation, which can be up to six-dimensional, is key to the simulation of many difficult problems in plasma physics. The discontinuous Petrov-Galerkin (DPG) finite element methodology provides a framework for the development of stable (in the sense of Ladyzhenskaya–Babuška–Brezzi conditions) finite element formulations, with built-in mechanisms for adaptivity. While DPG has been studied extensively in the context of steady-state problems and to a lesser extent with space-time discretizations of transient problems, relatively little attention has been paid to time-marching approaches. In the present work, we study a first application of time-marching DPG to the Vlasov equation, using backward Euler for a Vlasov-Poisson discretization. We demonstrate adaptive mesh refinement for two problems: the two-stream instability problem, and a cold diode problem. Furthermore, we believe the present work is novel both in its application of unstructured adaptive mesh refinement (as opposed to block-structured adaptivity, which has been studied previously) in the context of Vlasov-Poisson, as well as in its application of DPG to the Vlasov-Poisson system. We also discuss extensive additions to the Camellia library in support of both the present formulation as well as extensions to higher dimensions, Maxwell equations, and space-time formulations.

97 MATHEMATICS AND COMPUTING↗

Learning effective physical laws for generating cosmological hydrodynamics with Lagrangian deep learning

The goal of generative models is to learn the intricate relations between the data to create new simulated data, but current approaches fail in very high dimensions. When the true data-generating process is based on physical processes, these impose symmetries and constraints, and the generative model can be created by learning an effective description of the underlying physics, which enables scaling of the generative model to very high dimensions. In this work, we propose Lagrangian deep learning (LDL) for this purpose, applying it to learn outputs of cosmological hydrodynamical simulations. The model uses layers of Lagrangian displacements of particles describing the observables to learn the effective physical laws. The displacements are modeled as the gradient of an effective potential, which explicitly satisfies the translational and rotational invariance. The total number of learned parameters is only of order 10, and they can be viewed as effective theory parameters. Further, we combine N-body solver fast particle mesh (FastPM) with LDL and apply it to a wide range of cosmological outputs, from the dark matter to the stellar maps, gas density, and temperature. The computational cost of LDL is nearly four orders of magnitude lower than that of the full hydrodynamical simulations, yet it outperforms them at the same resolution. We achieve this with only of order 10 layers from the initial conditions to the final output, in contrast to typical cosmological simulations with thousands of time steps. This opens up the possibility of analyzing cosmological observations entirely within this framework, without the need for large dark-matter simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Influence of Vegetation Canopy Architecture on Dynamics of Spatiotemporal Light Distribution and its Effect on Land-Biosphere-Atmosphere Fluxes of Energy, Carbon, and Water

The dynamic spatiotemporal distribution of light and micro climatic variables (wind speed, atmospheric CO 2 concentration, humidity, pressure, and air temperature) within the plant canopy as determined by the canopy architecture play a critical role in land-biosphere-atmosphere (LBA) photosynthetic carbon uptake, transpiratory water loss and energy partitioning. Vegetation models that include effects of sun and shade flecks, leaf temperature and energy balance partitioning between sensible and latent heat fluxes, and reduced turbulent mixing in dense vegetation canopies can accurately predict canopy performance, particularly its shaded leaves, which can constitute 80% of leaf area and contribute up to 50% of carbon update and 65% of water loss. However, current vegetation models with their bulk characterization of shaded leaves poorly represent the complex three dimensional (3D) canopy architecture are insufficient to capture the spatiotemporal dynamics of shaded leaves. Here, we propose to employ an x-ray computed tomography (XCT) imaging technique in combination with an automated, high throughput, image processing pipeline (3DArch, to be developed) to obtain an explicit 3D triangulated surface mesh of a plant canopy (Fig 1). 3DArch would provide a much needed technological jump in 3D LBA modeling where computer generated artificial 3D models suffer from lack of high resolution detailed canopy architecture parameters. The 3D canopy surface mesh output from 3DArch is coupled with an explicit 3D forward ray tracing model (fastTracer) to obtain a high resolution representation of the dynamic spatiotemporal light environment within the canopy over the course of a day (Fig 1). The results from the light attenuation model are then coupled with a process based multi-scale bio-physical canopy and leaf model of photosynthesis (PlantGro) to get fluxes of carbon, water and energy at the leaf and canopy scale, in addition to estimating whole plant carbon uptake, and water loss. Our proposed model framework would be the first of its kind to provide a breakthrough capability in the field of process-based plant modeling that bridges the key technological gap in shaded leaf modeling through explicit representation of 3D canopy architecture. Computer generated artificial 3D model canopy simulations on grasses show that the canopy light distribution does not follow an exponential behavior as assumed in most 1D vegetation models, but rather exhibits a heterogeneous behavior, with a small but significant portion of interior canopy leaves experiencing peak light levels due to sun flecks while the rest of the canopy receives substantially lower light levels. These results indicate a bias in traditional models that overestimates shaded leaf contribution towards whole canopy photosynthesis by up to 15% and underestimate transpiration by up to 12% with an associated increase in sensible heat fluxes since photosynthesis, transpiration and energy partitioning are tightly coupled processes. However, these test results need to be validated using the 3D architecture obtained from a real plant imaged in 3D using 3DArch, rather than an artificial model plant. Our proposed model framework would allow us to identify inefficiencies in canopy light distribution and prescribe optimal canopy architectures (leaf optical properties, leaf area, leaf angles, row spacing, planting density, etc.) to traditional and genetic engineering based crop breeders, for maximizing target functions such as light use efficiency, water use efficiency, drought tolerance, crop yield, crop resilience etc., with important applications in biofuel crops such as sorghum, and switchgrass. Our model can also be applied for designing optimal canopy architecture that increase surface albedo as a mitigation strategy for global warming and projections of crop yield for future food and water security under climate change.

59 BASIC BIOLOGICAL SCIENCES↗

Enhanced Shuffling and Fuel Management Capability in PHISICS code

PHISICS (Parallel and Highly Innovative Simulation for the INL Code System) code is a reactor physics package, under development at the Idaho National Laboratory since few years ago. This package is aimed to provide a modern analysis and design tool for reactor physics investigation. It has been designed with the idea to maximize accuracy for a given availability of computational resources and to give state of the art tools and advanced solutions to the nuclear engineer. This is obtained through the implementation of several different solution algorithms and meshing approaches among which the user will be able to choose, in order to balance his computational resources and accuracy needs. PHISICS has been coded following an object-oriented mindset, evolving in a complete modular design; this determines remarkable simplifications in the development of modules by different teams and future maintenance. The different modules currently available in the PHISICS package are a nodal and semi-structured transport core solver (INSTANT), a depletion and burn-up module (MRTAU), a time-dependent solver (Time Integrator), a cross section interpolation and manipulation framework (MIXER), a criticality search module (Criticality) and a fuel management and shuffling component (Shuffle), which is the subject of this paper, having been recently redesigned and improved. PHISICS is fully parallelized to take advantage of multi-core workstations and High Performance Computing systems (4 to 500 cores). In addition, the package is coupled with the system safety analysis code RELAP5-3D. Using the coupling between PHISICS and RELAP5-3D is possible to drive a accurate dynamic analysis switching between a steady state and time-dependent calculations. The main purpose of this paper is to present the redesigned module Shuffle, within the PHISICS tool-kit. All the functionality limitations of the old design have been faced and resolved. The functionality of the module has been fully tested and represented a key development in order to face a challenging problems, such as the revision of the requirements in 10 CFR 50.46C rules, focused on the ECCS rule in LOCA scenarios. The renovated Shuffle module is now completed and represents a key feature of the PHISICS for fuel cycle studies and optimization. Currently it is possible to perform multi-cycle full core analysis including accounting for the thermal-hydraulic feedback by the coupling with RELAP-5. (authors)

97 MATHEMATICS AND COMPUTING↗

DTK C/Fortran Interface Development for NEAMS FSI Simulations

This report documents the development of DataTransferKit (DTK) C and Fortran interfaces for fluid-structure-interaction (FSI) simulations in NEAMS. In these simulations, the codes Nek5000 and Diablo are being coupled within the SHARP framework to study flow-induced vibration (FIV) in reactor steam generators. We will review the current Nek5000/Diablo coupling algorithm in SHARP and the current state of the solution transfer scheme used in this implementation. We will then present existing DTK algorithms which may be used instead to provide an improvement in both flexibility and scalability of the current SHARP implementation. We will show how these can be used within the current FSI scheme using a new set of interfaces to the algorithms developed by this work. These new interfaces currently expose the mesh-free solution transfer algorithms in DTK, a C++ library, and are written in C and Fortran to enable coupling of both Nek5000 and Diablo in their native Fortran language. They have been compiled and tested on Cooley, the test-bed machine for Mira at ALCF.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Q3 Report for FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment

This report describes the work and activities carried out towards the completion of each of the following milestones in FY25 Q3: 1. Demonstrate workflow for generating self-consistent CESOL plasma profiles + first wall and divertor loading prediction and generate the CAT plasma and neutron loading needed for further engineering analysis. • Benchmark between two first wall heat flux mapping methods, identify importance of various heat flux sources and physics impact of using fully coupled CESOL vs post-analysis evaluation. 2. Generate medium fidelity parametrized CAD. • Generate parametrized CAD components for the CAT example case via either user-defined modules called within the geometry generation or by defeatured/parametrized CAD, including DCLL blanket matched to divertor boundary and magnets. Define materials, labels, and boundary conditions for passing the mesh to CFD tools. 3. Demonstrate multiphysics magnet analysis. • Demonstrate magnet analysis workflow called from the FREDA workflow, and 4. Demonstrate nuclear analysis. • Add model to OpenFOAM and/or other codes possibly including Diablo to account for tritium diffusion in solids.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Distributed Control of Inverter-Based Lossy Microgrids for Power Sharing and Frequency Regulation Under Voltage Constraints

This paper presents a new distributed control framework to coordinate inverter-interfaced distributed energy resources (DERs) in island microgrids. We show that under bounded load uncertainties, the proposed control method can steer the microgrid to a desired steady state with synchronized inverter frequency across the network and proportional sharing of both active and reactive powers among the inverters. We also show that such convergence can be achieved while respecting constraints on voltage magnitude and branch angle differences. The controller is robust under various contingency scenarios, including loss of communication links and failures of DERs. The proposed controller is applicable to lossy mesh microgrids with heterogeneous R/X distribution lines and reasonable parameter variations. Simulations based on various microgrid operation scenarios are also provided to show the effectiveness of the proposed control method.

Microgrid Control, Droop Control, Frequency Synchr↗

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

Useability and Optimization Improvements in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a foundational capability used by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to create over 15 different simulation tools for advanced nuclear reactors. Due to this broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. These improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work transcribed in this report was conducted in direct support of the simulation tools and has already been deployed or will be deployed in the coming months. The capabilities were implemented in the same order as they are covered in this report: increased support of face variables, arbitrary spatial and temporal evaluation of material properties, and the addition of a triangular meshing library in libMesh.

97 MATHEMATICS AND COMPUTING↗

Pronghorn: A Porous Media Thermal-Hydraulics Core Simulator and its Validation with the SANA Experiments

Pebble bed High Temperature Reactors (HTRs) are characterized by many advantageous design features, such as excellent passive heat removal in accidents, large margins to fuel failure, and online refueling potential. However, a significant challenge in the core modeling of pebble bed reactors is the complex fuel-coolant structure. This paper presents a new porous media simulation code, Pronghorn, that aims to alleviate modeling challenges for pebble bed reactors by providing a fast-running, medium- fidelity core simulator. Pronghorn is intended to accelerate the design and analysis cycle for pebble bed and prismatic HTRs by permitting fast scoping studies and providing boundary conditions for systems-level analysis. Pronghorn is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) using modern software practices and a thorough testing framework. This paper describes the physical models used in Pronghorn and demonstrates Pronghorn’s capability for modeling gas-cooled pebble bed HTRs by presenting simulation results obtained for the German SANA pebble bed decay heat experiments. Within the limitations of the porous media approximation and existing available closure relationships, Pronghorn predicts the SANA experimental pebble temperatures well, expanding the code’s validation base. A brief code-to-code comparison shows a similar level of accuracy with other porous media simulation tools; this enhances Pronghorn’s advantages of an arbitrary equation of state, unstructured mesh capabilities, compressible flow models, high coupling potential to MOOSE fuels performance and systems-level thermal-hydraulics codes, and modern software design.

42 ENGINEERING↗