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DOE OSTI2024

Simplified inelastic constitutive models for ASME Section III, Division 5 design by inelastic analysis

This report describes the development of simplified, universal constitutive model that captures the high temperature monotonic and cyclic behavior of a range of commonly-used high temperature materials. The goal of the work is to provide a simple, universal constitutive model to replace the current bespoke models for Grade 91, 316H, and Alloy 617 included in Nonmandatory Appendix HBB-Z of the ASME Boiler & Pressure Vessel Code, and to extend this model to cover Alloy 800H. We initiated this work in response to feedback from reactor vendors and other Code users requesting simplified models, compared to the current models, that are easier to implement and use in commercial finite element analysis software. This report describes the completion of this effort by developing a model to correct the defects in standard model forms presently used for high temperature material modeling, described in past work, developing and implementing new numerical methods to train this model against test data, and then actually training the model for the four materials. The report provides a complete mathematical description of the model along with the tabulated material coefficients for the four materials. The final step will be to formulate an ASME Code change to introduce the new models into the Code.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Evaluation of the Effect of Burnup Acceleration on UO 2 Microstructure Evolution

Accelerated fuel qualification (AFQ) is a methodology by which new nuclear fuels are developed in an accelerated time frame compared with historical fuel qualification approaches. AFQ generally relies on high-fidelity physics-based modeling and simulation tools to adequately describe fuel performance as well as on revolutionary methods to accelerate burnup accumulation and collect relevant data more quickly. This report summarizes the use of advanced fuel modeling and simulation tools to evaluate microstructures from commercially irradiated fuel and microstructures from proposed MiniFuel irradiations, in which burnup accumulation is accelerated while prototypic temperature conditions are maintained. In this milestone, we used the mesoscale fuel performance code MARMOT to model the evolution of irradiated UO 2 microstructures and their potential restructuring at high burnup. The simulation conditions were informed by BISON models of both commercially irradiated fuel and MiniFuel. A first set of simulations investigated the recrystallization behavior of fully dense microstructures and showed full recrystallization at burnups as low as 52 MWd/kgU at 950°C. However, these simulations did not account for the presence of fission gas bubbles (predicted by BISON). Therefore, a second set of simulations including fission gas bubbles was performed and indicated that at the lowest temperature considered (650°C), the porous UO 2 microstructures have the highest total Gibbs free energies and are likely to recrystallize earlier than higher temperature cases (800 and 950°C), which agrees with high-burnup fuel characterization data. The results also showed that at lower temperature (650°C), the total free energies of the PWR fuel and MiniFuel microstructures are not significantly different. However, at the highest temperature (950°C), MiniFuel microstructures have a lower free energy than that of the PWR fuel microstructure. The competing effects between the temperature-dependent grain nucleation rate and the reduction of the free energy of the microstructure at higher temperature as a result of diffusion indicated that restructuring may occur at even higher temperatures than those considered in this study. In addition to the microstructure evolution modeling efforts, the burnup gradient across a single fuel specimen was also considered. This evaluation was for the VXF-15 position of the High Flux Isotope Reactor (HFIR) using the code suite HFIRCON, which was developed to automate the workflow for evaluating targets and fuel as they are irradiated in HFIR. The burnup gradient evaluation showed a dependence on both the axial and radial locations within the specimen, with a maximum difference of 1.7 between the inner and outermost radial layers. This relationship was further supported by considering the fission product speciation with respect to location within the specimen, which showed a higher concentration of 239 Pu, 240 Pu, and 241 Pu on the outer radial locations of the specimen than the center. The findings of the burnup and speciation evaluation show that some amount of self-shielding is occurring in the specimen when irradiated in the high-flux environment of HFIR; however, this impact is more pronounced for natural uranium when compared to 6% enrichment due to the higher ratio of 238 U in the specimen. Further analyses are required to understand the sensitivity of this gradient to spatial mesh and enrichment of the specimen.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Estimation of Fission Product Transport Parameters for Cesium in the AGR-3/4 TRISO Fuel Experiment

A one-dimensional (1D) finite-element model of fission product transport in the AGR-3/4 experiment has been developed using the Multiphysics Object Oriented Simulation Environment (MOOSE) framework and implemented in the fuel performance code, BISON. The model resolves capsule-specific geometries, materials, and temperature histories and simulates radial migration of fission products from the fuel compact through the inner ring, outer ring, and into the sink ring. Model parameters governing diffusion and sorption were estimated for key fission products – cesium (Cs), and europium (Eu) – by simultaneously fitting modeled isotopic concentration profiles and total ring inventories to a post-irradiation experimental measurement. These data include gamma scanning, liquid scintillation for Sr-90, radial deconsolidation leach-burn-leach analysis, tomographic reconstructions, and destructive physical sampling. A mortar-based interfacial sorption framework was implemented to enforce physically consistent mass transfer and flux conservation across gas gaps. Two classes of parameter sets were derived: a least-squares best-fit, and a safety-oriented conservative-fit, what applies strong penalties for underprediction of sink inventories. Across all twelve capsules, the model successfully reproduces the dominant radial transport trends for Cs, Sr, with decreasing concentrations from the compact outward through successive rings. Cs behavior is captured most consistently, while strontium predictions reveal systematic trade-offs between compact accuracy and conservative sink-ring bounding. The results demonstrate that sink ring weighted calibration provides conservative, safety relevant bounds on low temperature fission product transport, but at the cost of underpredicting compact inventories for Sr isotopes. These discrepancies highlight the need for additional physics, including fast-slow diffusion model, incorporating trapping mechanism in the transport behavior. Overall, this work establishes a robust, capsule-specific modeling framework for AGR-3/4 fission product transport and provides a defensible basis for parameter selection in source-term and fuel performance analyses for high temperature gas-cooled reactors.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1992

Development of a CFD code for casting simulation

The task of developing a computational fluid dynamics (CFD) code to accurately model the mold filling phase of a casting operation was accomplished in a systematic manner. First the state-of-the-art was determined through a literature search, a code search, and participation with casting industry personnel involved in consortium startups. From this material and inputs from industry personnel, an evaluation of the currently available codes was made. It was determined that a few of the codes already contained sophisticated CFD algorithms and further validation of one of these codes could preclude the development of a new CFD code for this purpose. With industry concurrence, ProCAST was chosen for further evaluation. Two benchmark cases were used to evaluate the code's performance using a Silicon Graphics Personal Iris system. The results of these limited evaluations (because of machine and time constraints) are presented along with discussions of possible improvements and recommendations for further evaluation.

Murph, Jesse E.↗

NASA NTRS2009

Watershed and Hydrodynamic Modeling for Evaluating the Impact of Land Use Change on Submerged Aquatic Vegetation and Seagrasses in Mobile Bay

There is a continued need to understand how human activities along the northern Gulf of Mexico coast are impacting the natural ecosystems. The gulf coast is experiencing rapid population growth and associated land cover/land use change. Mobile Bay, AL is a designated pilot region of the Gulf of Mexico Alliance (GOMA) and is the focus area of many current NASA and NOAA studies, for example. This is a critical region, both ecologically and economically to the entire United States because it has the fourth largest freshwater inflow in the continental USA, is a vital nursery habitat for commercially and recreational important fisheries, and houses a working waterfront and port that is expanding. Watershed and hydrodynamic modeling has been performed for Mobile Bay to evaluate the impact of land use change in Mobile and Baldwin counties on the aquatic ecosystem. Watershed modeling using the Loading Simulation Package in C++ (LSPC) was performed for all watersheds contiguous to Mobile Bay for land use Scenarios in 1948, 1992, 2001, and 2030. The Prescott Spatial Growth Model was used to project the 2030 land use scenario based on observed trends. All land use scenarios were developed to a common land classification system developed by merging the 1992 and 2001 National Land Cover Data (NLCD). The LSPC model output provides changes in flow, temperature, sediments and general water quality for 22 discharge points into the Bay. These results were inputted in the Environmental Fluid Dynamics Computer Code (EFDC) hydrodynamic model to generate data on changes in temperature, salinity, and sediment concentrations on a grid with four vertical profiles throughout the Bay s aquatic ecosystems. The models were calibrated using in-situ data collected at sampling stations in and around Mobile bay. This phase of the project has focused on sediment modeling because of its significant influence on light attenuation which is a critical factor in the health of submerged aquatic vegetation. The impact of land use change on sediment concentrations was evaluated by analyzing the LSPC and EFDC sediment simulations for the four land use scenarios. Such analysis was also performed for storm and non-storm periods. In- situ data of total suspended sediments (TSS) and light attenuation were used to develop a regression model to estimate light attenuation from TSS. This regression model was used to derive marine light attenuation estimates throughout Mobile bay using the EFDC TSS outputs. The changes in sediment concentrations and associated impact on light attenuation in the aquatic ecosystem were used to perform an ecological analysis to evaluate the impact on seagreasses and Submerged Aquatic Vegetation (SAV) habitat. This is the key product benefiting the Mobile Bay coastal environmental managers that integrates the influences of sediments due to land use driven flow changes with the restoration potential of SAVs.

Estes, Maurice G.↗

NASA NTRS1990

Computational experience with a three-dimensional rotary engine combustion model

A new computer code was developed to analyze the chemically reactive flow and spray combustion processes occurring inside a stratified-charge rotary engine. Mathematical and numerical details of the new code were recently described by the present authors. The results are presented of limited, initial computational trials as a first step in a long-term assessment/validation process. The engine configuration studied was chosen to approximate existing rotary engine flow visualization and hot firing test rigs. Typical results include: (1) pressure and temperature histories, (2) torque generated by the nonuniform pressure distribution within the chamber, (3) energy release rates, and (4) various flow-related phenomena. These are discussed and compared with other predictions reported in the literature. The adequacy or need for improvement in the spray/combustion models and the need for incorporating an appropriate turbulence model are also discussed.

Raju, M. S.↗

NASA NTRS2020

CoCoSim, a Code Generation Framework for Control/command Applications: An Overview of CoCoSim for Multi-Periodic Discrete Simulink Models

We present CoCoSim, a framework to support the design, code generation and analysis of discrete dataflow model expressed in Simulink. In this work, we specifically focus on the analysis and code generation of multi-periodic systems. For that CoCoSim provides two complementary approaches: the first amounts to encode the multiperiodic semantics in a pure-synchronous one – à la Lustre–, enabling the use of model checker for verifying properties. The second provides a faithful code generation into multiple communicating (mono)synchronous components – à la Prelude– that can be then simulated or embedded in the final platform with any real-time scheduler. These approaches have been experimented in various settings.

Bourbouh, Hamza↗

NASA NTRS2002

Aeroelastic Analysis for Aeropropulsion Applications

Aeroelastic codes with advanced capabilities for modeling flow require substantial computational time. On the other hand, fast-running linear aeroelastic codes lack the capability to model three-dimensional, transonic, vortical, and viscous flows. The goal of this work was to develop an aeroelastic code with accurate modeling capabilities and small computational requirements.

Keith, Theo G., Jr.↗

DOE OSTI2021

Observation of ionization trends in a laboratory photoionized plasma experiment at Z

We report experimental and modeling results for the charge state distribution of laboratory photoionized neon plasmas in the first systematic study over nearly an order of magnitude range of ionization parameter ξ ∝ F/N e . The range of ξ is achieved by flexibility in the experimental platform to adjust either the x-ray drive flux F at the sample or the electron number density N e or both. Experimental measurements of photoionized plasma conditions over such a range of parameters enable a stringent test of atomic kinetics models used within codes that are applied to photoionized plasmas in the laboratory and astrophysics. From experimental transmission data, ion areal densities are extracted by spectroscopic analysis that is independent of atomic kinetics modeling. The measurements reveal the net result of the competition between photon-driven ionization and electron-driven recombination atomic processes as a function of ξ as it affects the charge state distribution. Results from radiation-hydrodynamics modeling calculations with detailed inline atomic kinetics modeling are compared with the experimental results. There is good agreement in the mean charge and overall qualitative similarities in the trends observed with ξ but significant quantitative differences in the fractional populations of individual ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Dielectronic satellite emission from a solid-density Mg plasma: Relationship to models of ionization potential depression

Here, we report on experiments where solid-density Mg plasmas are created by heating with the focused output of the Linac Coherent Light Source x-ray free-electron laser. We study the K-shell emission from the helium- and lithium-like ions using Bragg crystal spectroscopy. Observation of the dielectronic satellites in lithium-like ions confirms that the M-shell electrons appear bound for these high charge states. An analysis of the intensity of these satellites indicates that when modeled with an atomic-kinetics code, the ionization potential depression model employed needs to produce depressions for these ions which lie between those predicted by the well known Stewart-Pyatt and Ecker-Kroll models. These results are largely consistent with recent density functional theory calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

A Novel use of Direct Simulation Monte-Carlo to Model Dynamics of COVID-19 Pandemic Spread

In this report, we evaluate a novel method for modeling the spread of COVID-19 pandemic. In this new approach we leverage methods and algorithms developed for fully-kinetic plasma physics simulations using Particle-In-Cell (PIC) Direct Simulation Monte-Carlo (DSMC) models. This approach then leverages Sandia-unique simulation capabilities, and High-Performance Computer (HPC) resources and expertise in particle-particle interactions using stochastic processes. Our hypothesis is that this approach would provide a more efficient platform with assumptions based on physical data that would then enable the user to assess the impact of mitigation strategies and forecast different phases of infection. This work addresses key scientific questions related to the assumptions this new approach must make to model the interactions of people using algorithms typically used for modeling particle interactions in physics codes (kinetic plasma, gas dynamics). The model developed uses rational/physical inputs while also providing critical insight; the results could serve as inputs to, or alternatives for, existing models. The model work presented was developed over a four-week time frame, thus far showing promising results and many ways in which this model/approach could be improved. This work is aimed at providing a proof-of-concept for this new pandemic modeling approach, which could have an immediate impact on the COVID-19 pandemic modeling, while laying a basis to model future pandemic scenarios in a manner that is timely and efficient. Additionally, this new approach provides new visualization tools to help epidemiologists comprehend and articulate the spread of this and other pandemics as well as a more general tool to determine key parameters needed in order to better predict pandemic modeling in the future. In the report we describe our model for pandemic modeling, apply this model to COVID-19 data for New York City (NYC), assess model sensitivities to different inputs and parameters and , finally, propagate the model forward under different conditions to assess the effects of mitigation and associated timing. Finally, our approach will help understand the role of asymptomatic cases, and could be extended to elucidate the role of recovered individuals in the second round of the infection, which is currently being ignored.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1979

A thermal control approach for a solar electric propulsion thrust subsystem

A thrust subsystem thermal control design is defined for a Solar Electric Propulsion System (SEPS) proposed for the comet Halley Flyby/comet Tempel 2 rendezvous mission. A 114 node analytic model, developed and coded on the systems improved numerical differencing analyzer program, was employed. A description of the resulting thrust subsystem thermal design is presented as well as a description of the analytic model and comparisons of the predicted temperature profiles for various SEPS thermal configurations that were generated using this model. It was concluded that: (1) a BIMOD engine system thermal design can be autonomous; (2) an independent thrust subsystem thermal design is feasible; (3) the interface module electronics temperatures can be controlled by a passive radiator and supplementary heaters; (4) maintaining heat pipes above the freezing point would require an additional 322 watts of supplementary heating power for the situation where no thrusters are operating; (5) insulation is required around the power processors, and between the interface module and the avionics module, as well as in those areas which may be subjected to solar heating; and (6) insulation behind the heat pipe radiators is not necessary.

Maloy, J. E.↗

NASA NTRS1992

Exhaust plumes and their interaction with missile airframes - A new viewpoint

The present, novel treatment of missile airframe-exhaust plume interactions emphasizes their simulation via a formal solution of the Reynolds-averaged Navier-Stokes (RNS) equation and is accordingly able to address the simulation requirements of novel missiles with nonconventional/integrated propulsion systems. The method is made possible by implicit RNS codes with improved artificial dissipation models, generalized geometric capabilities, and improved two-equation turbulence models, as well as by such codes' recent incorporation of plume thermochemistry and multiphase flow effects.

Dash, S. M.↗

NASA NTRS2000

A Study of Upgraded Phenolic Curing for RSRM Nozzle Rings

A thermochemical cure model for predicting temperature and degree of cure profiles in curing phenolic parts was developed, validated and refined over several years. The model supports optimization of cure cycles and allows input of properties based upon the types of material and the process by which these materials are used to make nozzle components. The model has been refined to use sophisticated computer graphics to demonstrate the changes in temperature and degree of cure during the curing process. The effort discussed in the paper will be the conversion from an outdated solid modeling input program and SINDA analysis code to an integrated solid modeling and analysis package (I-DEAS solid model and TMG). Also discussed will be the incorporation of updated material properties obtained during full scale curing tests into the cure models and the results for all the Reusable Solid Rocket Motor (RSRM) nozzle rings.

Smartt, Ziba↗

NASA NTRS2006

Comparisons of Integrated Radiation Transport Models with Microdosimetry Data in Spaceflight

Astronauts are exposed to galactic cosmic rays (GCR), trapped protons, and possible solar particle events (SPE) during spaceflight. For such complicated mixtures of radiation types and kinetic energies, tissue equivalent proportional counters (TEPC's) represent a simple time-dependent approach for radiation monitoring. Of interest in radiation protection is the average quality factor of a radiation field defined as a function of linear energy transfer, LET, Q(sub ave)(LET). However TEPC's measure the average quality factors as a function of lineal energy (y), Q(sub ave)(y) defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector. Using integrated space radiation models that includes the transport code HZETRN/BRYNTRN, the quantum nuclear interaction model, QMSFRG, and results from Monte-Carlo track simulations of TEPC's response to ions, we consider comparisons of model calculations to TEPC results from NASA missions in low Earth orbit and make predictions for lunar and Mars missions. Good agreement between the model and measured spectra from past NASA missions is found. A finding of this work is that TEPC's values for trapped or solar protons of Q(sub ave)(y) range from 1.9-2.5, overestimating Q(sub ave)(LET), which ranges from 1.4-1.6 with both quantities increasing with shielding depth due to nuclear secondaries Comparisons for the complete GCR spectra show that Q(sub ave)(LET) for GCR is approximately 3.5-4.5, while TEPC's measure 2.9-3.4 for Q(sub ave)(y) with the GCR values decreasing with depth as heavy ions are absorbed in shielding material. Our results support the use of TEPC's for space radiation environmental monitoring when computational analysis is used for proper data interpretation.

Cucinotta, Francis A.↗

NASA NTRS2010

Predictions of Supersonic Jet Mixing and Shock-Associated Noise Compared With Measured Far-Field Data

Codes for predicting supersonic jet mixing and broadband shock-associated noise were assessed using a database containing noise measurements of a jet issuing from a convergent nozzle. Two types of codes were used to make predictions. Fast running codes containing empirical models were used to compute both the mixing noise component and the shock-associated noise component of the jet noise spectrum. One Reynolds-averaged, Navier-Stokes-based code was used to compute only the shock-associated noise. To enable the comparisons of the predicted component spectra with data, the measured total jet noise spectra were separated into mixing noise and shock-associated noise components. Comparisons were made for 1/3-octave spectra and some power spectral densities using data from jets operating at 24 conditions covering essentially 6 fully expanded Mach numbers with 4 total temperature ratios.

Dahl, Milo D.↗

NASA NTRS2014

A Numerical Testbed for Remote Sensing of Aerosols, and its Demonstration for Evaluating Retrieval Synergy from a Geostationary Satellite Constellation of GEO-CAPE and GOES-R

We present a numerical testbed for remote sensing of aerosols, together with a demonstration for evaluating retrieval synergy from a geostationary satellite constellation. The testbed combines inverse (optimal-estimation) software with a forward model containing linearized code for computing particle scattering (for both spherical and non-spherical particles), a kernel-based (land and ocean) surface bi-directional reflectance facility, and a linearized radiative transfer model for polarized radiance. Calculation of gas absorption spectra uses the HITRAN (HIgh-resolution TRANsmission molecular absorption) database of spectroscopic line parameters and other trace species cross-sections. The outputs of the testbed include not only the Stokes 4-vector elements and their sensitivities (Jacobians) with respect to the aerosol single scattering and physical parameters (such as size and shape parameters, refractive index, and plume height), but also DFS (Degree of Freedom for Signal) values for retrieval of these parameters. This testbed can be used as a tool to provide an objective assessment of aerosol information content that can be retrieved for any constellation of (planned or real) satellite sensors and for any combination of algorithm design factors (in terms of wavelengths, viewing angles, radiance and/or polarization to be measured or used). We summarize the components of the testbed, including the derivation and validation of analytical formulae for Jacobian calculations. Benchmark calculations from the forward model are documented. In the context of NASA's Decadal Survey Mission GEOCAPE (GEOstationary Coastal and Air Pollution Events), we demonstrate the use of the testbed to conduct a feasibility study of using polarization measurements in and around the O2 A band for the retrieval of aerosol height information from space, as well as an to assess potential improvement in the retrieval of aerosol fine and coarse mode aerosol optical depth (AOD) through the synergic use of two future geostationary satellites, GOES-R (Geostationary Operational Environmental Satellite R-series) and TEMPO (Tropospheric Emissions: Monitoring of Pollution). Strong synergy between GEOS-R and TEMPO are found especially in their characterization of surface bi-directional reflectance, and thereby, can potentially improve the AOD retrieval to the accuracy required by GEO-CAPE.

Aerosols↗

DOE OSTI2022

Resolution requirements for energy conservation in kinetic plasma simulations

The kinetic codes used to model the coupled dynamics of electromagnetic fields and charged particle transport have requirements for spatial, temporal, and charge resolution. These requirements may vary by the solution technique and scope of the problem. In this report, we investigate the resolution limits in the energy-conserving implicit particle-in-cell code CHICAGO. This report has the narrow aim of determining the maximum acceptable grid spacing for the dense plasmas generated in models of z-pinch target gases and power-flow electrode plasmas. In the 2D sample problem, the plasma drifts without external forces with velocity of 10 cm/µs. Simulations are scaled by plasma density to maintain uniform strides across the plasma and from the plasma to the boundaries. Additionally, the cloud-in-cell technique is used with 400 particles per cell and Δ t = 0.85× the Courant limit. For the linear cloud distribution, the criterion for conserving energy is Δ E/E tot < 0.01 for 50,000 time steps. The grid resolution is determined to crudely be Δx ≲ 3 l s , where l s is the electron collisionless skin depth. For the second-order cloud distribution the criterion is Δ E/E tot < 0.005 yielding Δx ≤ 15 l s . These scalings are functions of the chosen v d , Δ t , particles-per-cell, and number of steps.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗