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DOE OSTI2023

Model simulations of Plum Island Ecosystems LTER low marsh site using ELM-PFLOTRAN

Model simulations using the E3SM Land Model (ELM) coupled to the PFLOTRAN reactive transport model via the Alquimia interface. The simulations were conducted for a tidal salt marsh at the Plum Island Ecosystems LTER near Rowley, Massachusetts, USA. Model simulations were forced using site-specific tidal cycles and salinity, and the simulations used a biogeochemical reaction network including aerobic decomposition, sulfate reduction, iron reduction, and methanogenesis. Model outputs include simulated carbon stocks, carbon dioxide and methane fluxes, and porewater concentrations of key solutes related to sulfur, iron, and carbon cycling. The model simulations included a saline simulation (with tidal sulfate inputs), a fresh simulation (with low salinity and low sulfate inputs), and a saline simulation with lower vegetation productivity to represent the effect of salinity on vegetation. These simulations were conducted to demonstrate that a new model framework incorporating subsurface redox and biogeochemical interactions into a land surface model could reproduce measured surface greenhouse gas fluxes and biogeochemical dynamics in tidal marsh ecosystems, and to test whether including redox interactions in a land surface model would allow the model to resolve contrasts in biogeochemical cycling and greenhouse gas production between saline and freshwater wetlands.The data package includes gzipped tar archives (which can be expanded using standard tar and gzip utilities) of model outputs from three model configurations: saline subsurface and reduced vegetation productivity related to salinity; saline subsurface with vegetation productivity not reduced; and freshwater. Also included are code for the modified E3SM model, Alquimia interface, and PFLOTRAN reactive transport simulator in gzipped tar format; plain text parameter and configuration files; python code files for visualizing model output and defining model configurations; and model output, tide and salinity forcing, and configuration files in netCDF format. See the README.md file in the data package for a detailed description of all files contained in the package. All files are in netCDF (.nc), gzipped tar archive (.tar.gz or .tgz), or text (all other files).Updated: May 13, 2024. Model output, E3SM code, PFLOTRAN input files, and python codes for visualizing results were updated to reflect changes made for the manuscript revision. The updated archive reflects the code and model output from the final accepted manuscript. Changes included updated reaction parameters reflecting improved parameterization and additional comparisons with field measurements. E3SM code changes included better support for multiple grid cells and improved flow and transport parameterization.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

The escape of high explosive products: An exact-solution problem for verification of hydrodynamics codes

This paper documents the escape of high explosive (HE) products problem. The problem, first presented by Fickett & Rivard, tests the implementation and numerical behavior of a high explosive detonation and energy release model and its interaction with an associated compressible hydrodynamics simulation code. The problem simulates the detonation of a finite-length, one-dimensional piece of HE that is driven by a piston from one end and adjacent to a void at the other end. The HE equation of state is modeled as a polytropic ideal gas. The HE detonation is assumed to be instantaneous with an infinitesimal reaction zone. Via judicious selection of the material specific heat ratio, the problem has an exact solution with linear characteristics, enabling a straightforward calculation of the physical variables as a function of time and space. Lastly, implementation of the exact solution in the Python code ExactPack is discussed, as are verification cases for the exact solution code.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Thermochemically-informed mass transport model for interdiffusion of U and Zr in irradiated U-Pu-Zr fuel with fission products

A new formulation for redistribution of constituents in metallic U-Pu-Zr nuclear fuel is presented that can incorporate the contributions from fission products. The formulation is based on the thermodynamic driving forces derived from the generalized chemical potential that includes effects of composition and temperature. As a result, the redistribution model can readily account for the composition changes due to the generation of fission products while using only a limited set of transport coefficients. The thermodynamic model for the metallic fuel and thermochemistry solver Thermochimica were coupled with the nuclear fuel performance code BISON to implement the redistribution model. The simulations reproduce an experimentally observed Zr-depletion zone in the mid-radius region of an irradiated fuel slug. The generation of fission products during burnup is shown to have a stabilizing effect on the fuel chemistry, slowing the rate of U-Zr interdiffusion and reducing the size of the Zr-depleted zone. Here, the overall objective of the work is to advance predictive capabilities of fission product behaviour in U-Zr metallic fuel in the context of fuel performance and safety.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Beam-dynamics codes used at DARHT

Several beam simulation codes are used to help gain a better understanding of beam dynamics in the DARHT LIAs. The most notable of these fall into the following categories: for beam production – Tricomp Trak orbit tracking code, LSP Particle in cell (PIC) code, for beam transport and acceleration – XTR static envelope and centroid code, LAMDA time-resolved envelope and centroid code, LSP-Slice PIC code, for coasting-beam transport to target – LAMDA time-resolved envelope code, LSP-Slice PIC code. These codes are also being used to inform the design of Scorpius.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Uncertainty Quantification of Calculated Temperatures for the AGR 3/4 Experiment

A series of Advanced Gas Reactor (AGR) irradiation experiments are being conducted within the Advanced Reactor Technology (ART) Fuel Development and Qualification Program. The main objectives of the fuel experimental campaign are to provide the necessary data on fuel performance to support fuel process development, qualify a fuel design and fabrication process for normal operation and accident conditions, and support development and validation of fuel performance and fission product transport models and codes (PLN 3636, “Technical Program Plan for INL Advanced Reactor Technologies Technology Development Office/Advanced Gas Reactor Fuel Development and Qualification Program”). The AGR 3/4 test was inserted in the Northeast Flux Trap position in the Advanced Test Reactor (ATR) core at Idaho National Laboratory (INL) in December 2011 and successfully completed irradiation in mid-April 2014, resulting in irradiation of the tristructural isotropic (TRISO) fuel for 369.1 effective full-power days (EFPDs) during approximately 2.4 calendar years. The AGR 3/4 data, including the irradiation data and calculated results, were qualified and stored in the Nuclear Data Management and Analysis System (NDMAS). To support the U.S. TRISO fuel performance assessment and to provide data for validation of fuel performance and fission product transport models and codes, the daily as run thermal analysis has been performed separately on each of twelve AGR 3/4 capsules for the entire irradiation as discussed in ECAR-2807, “AGR 3/4 Daily As Run Thermal Analyses”. The ABAQUS code’s finite element-based thermal model predicts the daily average volume average (VA) fuel temperature (FT), peak FT, and graphite matrix, sleeve, and sink temperature in each capsule. The JMOCUP simulation codes were also created to perform depletion calculations for the AGR 3/4 experiment (ECAR-2753, “JMOCUP As-Run Daily Physics Depletion Calculation for the AGR 3/4 TRISO Particle Experiment in ATR Northeast Flux Trap”). This depletion analysis provides fast fluence and fission heat rate data for all components (fuel compacts, graphite rings, stainless steel retainer, etc.), which are used as inputs for the thermal analysis codes. The graphite temperatures from thermocouples (TCs) in each capsule were used to calibrate these thermal analysis codes. However, given the high rate of TC failure under the harsh irradiation and thermal conditions in the AGR capsules, the thermal analysis results are very useful in aiding TC data qualification, increasing the confidence in delineating failures of the measuring instruments (TCs) from physical mechanisms that may have shifted the system thermal response.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Flexible and Modular Simultaneous Modeling of Flow and Reactive Transport in Rivers and Hyporheic Zones

Investigations of coupled multiphysics processes in rivers and hyporheic zones have extensively used numerical models. Most existing models use a sequential, one-way coupling between the surface and subsurface domains. Such one-way coupling potentially introduces error. To overcome this, a fully coupled model, hyporheicFoam, was developed using the open-source computational platform OpenFOAM. It captures the coupled flow and multicomponent reactive transport processes within both surface and subsurface domains and across their interface. The coupling between two domains is implemented by mapping conservative flux boundary conditions at the interface through an iterative algorithm. Reactive transport is enabled by specifying a reaction network. To start, we have implemented reaction kinetics following the double Monod-type model with inhibition. The model capability is illustrated through modeling of both conservative and reactive hyporheic flow and transport through dune bedforms. With the novel coupled model, it is now possible to quantify reactions wherein the reactants and products are constantly exchanging between domains and have feedbacks. hyporheicFoam can simulate large, three-dimensional cases owing to the computational flexibility and power offered by the code structure and parallel design of OpenFOAM.

58 GEOSCIENCES↗

DOE OSTI2021

Modeling fission product diffusion in TRISO fuel particles with BISON

Diffusion of fission products in intact TRISO particles depends on particle geometry, fission product source rates, time, temperature, and temperature-dependent diffusion coefficients. Simulating this diffusion process requires models for source rates and diffusion coefficients, plus computation of the temperature field if not prescribed. In addition, simulation quality depends on discretization of the geometry, appropriate time stepping, and the accuracy of the solution method. In this paper, we explore the simulation of fission product diffusion in TRISO fuel particles using the finite element method via the fuel performance code Bison. Recent material model development has occurred in Bison for each material present in tri-structural isotropic (TRISO) fuel particles: the buffer, inner pyrolytic carbon, silicon carbide, and outer pyrolytic carbon layers, as well as the fuel kernel. Also, new mesh generation and fission product release fraction capabilities have been added. Diffusion capabilities are shown to converge to the correct solution via formal verification tests. A large number of code benchmarking problems are also given, with good results, showing that Bison’s computed release fractions closely match those of other software tools. Finally, a significant validation effort is detailed in which fission product release, measured as part of the AGR-1 capsule experiments, is compared to Bison outputs. Bison outputs compare very well to the experimental data and to PARFUME results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

SHARP pre-release v1.0 - Current Status and Documentation

The NEAMS Reactor Product Line effort aims to develop an integrated multiphysics simulation capability for the design and analysis of future generations of nuclear power plants. The Reactor Product Line code suite’s multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In this report, building on a several previous report issued in September 2014, we describe our continued efforts to integrate thermal/hydraulics, neutronics, and structural mechanics modeling codes to perform coupled analysis of a representative fast sodium-cooled reactor core in preparation for a unified release of the toolkit. The work reported in the current document covers the software engineering aspects of managing the entire stack of components in the SHARP toolkit and the continuous integration efforts ongoing to prepare a release candidate for interested reactor analysis users. Here we report on the continued integration effort of PROTEUS/Nek5000 and Diablo into the NEAMS framework and the software processes that enable users to utilize the capabilities without losing scientific productivity. Due to the complexity of the individual modules and their necessary/optional dependency library chain, we focus on the configuration and build aspects for the SHARP toolkit, which includes capability to autodownload dependencies and configure/install with optimal flags in an architecture-aware fashion. Such complexity is untenable without strong software engineering processes such as source management, source control, change reviews, unit tests, integration tests and continuous test suites. Details on these processes are provided in the report as a building step for a SHARP user guide that will accompany the first release, expected by Mar 2016.

Mahadevan, Vijay S.↗

DOE OSTI2015

Deep Energy Retrofit Guidance for the Building America Solutions Center

The U.S. DOE Building America program has established a research agenda targeting market-relevant strategies to achieve 40% reductions in existing home energy use by 2030. Deep Energy Retrofits (DERs) are part of the strategy to meet and exceed this goal. DERs are projects that create new, valuable assets from existing residences, by bringing homes into alignment with the expectations of the 21st century. Ideally, high energy using, dated homes that are failing to provide adequate modern services to their owners and occupants (e.g., comfortable temperatures, acceptable humidity, clean, healthy), are transformed through comprehensive upgrades to the building envelope, services and miscellaneous loads into next generation high performance homes. These guidance documents provide information to aid in the broader market adoption of DERs. They are intended for inclusion in the online resource the Building America Solutions Center (BASC). This document is an assemblage of multiple entries in the BASC, each of which addresses a specific aspect of Deep Energy Retrofit best practices for projects targeting at least 50% energy reductions. The contents are based upon a review of actual DERs in the U.S., as well as a mixture of engineering judgment, published guidance from DOE research in technologies and DERs, simulations of cost-optimal DERs, Energy Star and Consortium for Energy Efficiency (CEE) product criteria, and energy codes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2010

Mechanisms of Ionospheric Mass Ejection

Ionospheric outflows are directly responsive to solar wind disturbances, particularly in the dayside auroral cusp or cleft regions. Inputs of both electromagnetic energy (Poynting flux) and kinetic energy (particle precipitation) are closely correlated with these outflows. We assess the importance of processes thought to drive ionospheric outflows. These begin with the diffuse effects of photoionization and thermal equilibrium of the ionospheric topside, enhancing Jeans' escape, with ambipolar diffusion and acceleration. Auroral outflows begin with dayside reconnexion and resultant field-aligned currents and driven convection. These produce plasmaspheric plumes, collisional heating and wave-particle interactions, centrifugal acceleration, and auroral acceleration by parallel electric fields, including enhanced ambipolar fields from electron heating by precipitation particles. Solar wind energy dissipation is concentrated by the geomagnetic field into auroral regions with an amplification factor of 10-100, enhancing heavy species plasma and gas escape from gravity, and providing more current carrying capacity. Internal plasmas thus enable electromagnetic driving via coupling to the plasma and neutral gas. We assess the importance of each of these processes in terms of local escape flux production as well as global outflow, and suggest methods for their implementation within multi-species global simulation codes. We conclude by assessing outstanding obstacles to this objective.

Moore, Thomas Earle↗

DOE OSTI2022

Multiphysics FISPACT-II and TENDL-2019 simulation: neutron-induced damage metrics

Nuclear interactions can be the source of atomic displacement, irradiation-induced defects and transmutation in structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoil kinematics of neutral, residual, gas, proton, alpha particle emissions are now more rigorously treated based on recent, complete and enhanced nuclear data parsed in state-of-the-art processing tools. Defect production metrics are the starting point in the complex problem of correlating and simulating the behaviour of materials under irradiation, as experimental information is rare or scattered. Detailed, segregated primary knock-on-atom metrics are now becoming available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, lattices, neutron incident energy ranges, and irradiation conditions to be explored with sufficient data to adequately cover both standard and novel applications and materials: the broader reactor applications landscape. The damage metrics of of materials are systematically explored under typical but different reactor's type environment. The inventory code FISPACT-II combined with the enhanced nuclear data forms of the TENDL-2019 libraries allow one to not only calculate dpa from mostly scattering events but to also properly predict gas production, nuclear heating and transmutation under the same conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Model of temperature, evaporation, and productivity in elevated experimental algae raceways and comparison with commercial raceways

Elevated Experimental Raceways (EERs) have been used at many research sites in the United States to evaluate algal biomass productivity. This paper develops temperature and evaporation models for EERs and then evaluates whether the temperature profile and resultant productivity in an EER is representative of large-scale commercial raceways. Open water surface evaporation and temperature models with shading algorithms were programmed in Python and calibrated with temperature and evaporation data from the EERs in the Regional Algal Feedstock Testbed (RAFT) experiments at the University of Arizona. The final calibrated model for EERs was named the EERTEM (Elevated Experimental Raceway Temperature and Evaporation Model). The energy balance algorithms in the Biomass Assessment Tool (BAT model) were also added to the Python code and used to develop temperature simulations of standard commercial paddlewheel raceways. A comparison of BAT and EERTEM simulations indicated that EER temperature fluctuations are not representative of in ground commercial paddlewheel raceways, primarily due to the buffering effect of soil heat flux in commercial raceways. With the different temperature profiles, biomass productivities of three algae species in the EERs were compared to productivities in commercial raceways. Differences in productivity between EERTEM and BAT model temperature profiles were observed when the maximum daytime temperature of one raceway was in the optimal growth range but the temperature of the other raceway exceeded or was below the optimal growth range.

Khawam, George↗

NASA NTRS2021

Modelling the Water and Carbon Dioxide Production Rates of Comet 67P/Churyumov-Gerasimenko

The European Space Agency Rosetta/Philae mission to Comet 67P/Churyumov–Gerasimenko in 2014–2016 is the most complete and diverse investigation of a comet carried out thus far. Yet, many physical and chemical properties of the comet remain uncertain or unknown, and cometary activity is still not a well–understood phenomenon. We here attempt to place constraints on the nucleus abundances and sublimation front depths of H 2 O and CO 2 ice, and to reconstruct how the nucleus evolved throughout the perihelion passage. We employ the thermophysical modelling code ‘Numerical Icy Minor Body evolUtion Simulator’, or NIMBUS, to search for conditions under which the observed H 2 O and CO 2 production rates are simultaneously reproduced before and after perihelion. We find that the refractories to water–ice mass ratio of relatively pristine nucleus material is μ ≈ 1, that airfall material has μ ≈ 2, and that the molar abundance of CO 2 relative H 2 O is near 30 per cent. The dust mantle thickness is typically ≲ 2 cm. The average CO 2 sublimation front depths near aphelion were ~ 3.8 m and ~ 1.9 m on the northern and southern hemispheres, respectively, but varied substantially with time. We propose that airfall material is subjected to substantial fragmentation and pulverisation due to thermal fatigue during the aphelion passage. Sub–surface compaction of material due to CO 2 activity near perihelion seems to have reduced the diffusivity in a measurable way.

67P/Churyumov–Gerasimenko↗

NASA NTRS2010

Comparison of DAC and MONACO DSMC Codes with Flat Plate Simulation

Various implementations of the direct simulation Monte Carlo (DSMC) method exist in academia, government and industry. By comparing implementations, deficiencies and merits of each can be discovered. This document reports comparisons between DSMC Analysis Code (DAC) and MONACO. DAC is NASA's standard DSMC production code and MONACO is a research DSMC code developed in academia. These codes have various differences; in particular, they employ distinct computational grid definitions. In this study, DAC and MONACO are compared by having each simulate a blunted flat plate wind tunnel test, using an identical volume mesh. Simulation expense and DSMC metrics are compared. In addition, flow results are compared with available laboratory data. Overall, this study revealed that both codes, excluding grid adaptation, performed similarly. For parallel processing, DAC was generally more efficient. As expected, code accuracy was mainly dependent on physical models employed.

Padilla, Jose F.↗

NASA NTRS2004

Improved Mars Upper Atmosphere Climatology

The detailed characterization of the Mars upper atmosphere is important for future Mars aerobraking activities. Solar cycle, seasonal, and dust trends (climate) as well as planetary wave activity (weather) are crucial to quantify in order to improve our ability to reasonably depict the state of the Mars upper atmosphere over time. To date, our best information is found in the Mars Global Surveyor (MGS) Accelerometer (ACC) database collected during Phase 1 (Ls = 184 - 300; F10.7 = 70 - 90) and Phase 2 (Ls = 30 - 90; F10.7 = 90 - 150) of aerobraking. This database (100 - 170 km) consists of thermospheric densities, temperatures, and scale heights, providing our best constraints for exercising the coupled Mars General Circulation Model (MGCM) and the Mars Thermospheric General Circulation Model (MTGCM). The Planetary Data System (PDS) contains level 0 and 2 MGS Accelerometer data, corresponding to atmospheric densities along the orbit track. Level 3 products (densities, temperatures, and scale heights at constant altitudes) are also available in the PDS. These datasets provide the primary model constraints for the new MGCM-MTGCM simulations summarized in this report. Our strategy for improving the characterization of the Mars upper atmospheres using these models has been three-fold : (a) to conduct data-model comparisons using the latest MGS data covering limited climatic and weather conditions at Mars, (b) to upgrade the 15-micron cooling and near-IR heating rates in the MGCM and MTGCM codes for ad- dressing climatic variations (solar cycle and seasonal) important in linking the lower and upper atmospheres (including migrating tides), and (c) to exercise the detailed coupled MGCM and MTGCM codes to capture and diagnose the planetary wave (migrating plus non-migrating tidal) features throughout the Mars year. Products from this new suite of MGCM-MTGCM coupled simulations are being used to improve our predictions of the structure of the Mars upper atmosphere for the upcoming MRO aerobraking exercises in 2006. A Michigan website, containing MTGCM output fields from previous climate simulations, is being expanded to include new MGCM-MTGCM simulations addressing planetary wave influences upon thermospheric aerobraking fields (densities and temperatures). In addition, similar MTGCM output fields have been supplied to the MSFC MARSGRAM - 200X empirical model, which will be used in mission operations for conducting aerobraking maneuvers.

Bougher, S. W.↗

DOE OSTI2024

Determining the 9 $\mathrm{Be}$($n, γ$) 10 $\mathrm{Be}$ integral cross section at fission neutron energies

The 9 B neutron capture cross section has significant implications for Be materials in the nuclear industry as well as the α process in stellar nucleosynthesis. While the cross section is well constrained at thermal neutron energies, there is a lack of experimental data at higher neutron energies, and the evaluated nuclear data libraries can differ by up to two orders of magnitude. We calculate the 9 Be(n, γ) 10 Be integral cross section at fission neutron energies in an effort to resolve disagreements amongst the nuclear data libraries. Foil irradiation experiments were performed using the Flattop critical assembly at the National Criticality Experiments Research Center with either the highly enriched U or Pu cores, with target foil stacks placed at multiple locations to exploit different neutron energy profiles. Accelerator mass spectrometry was used to measure the 10 Be/ 9 Be ratio in irradiated Be foils, while all other activation products were quantified through gamma spectrometry. The experiments were simulated using the Monte Carlo N-Particle radiation transport code and combined with experimental results to determine the total neutron fluence, while the staysl-pnnl suite and fispact-ii code were used to validate the model and assess the systematic uncertainty. The new 9 Be(n, γ) 10 Be integral cross sections calculated in this work are 26.5 ± 2.2µb at 0.59 ± 0.07 MeV, 24 ± 3 µb at 0.98 ± 0.14 MeV, 21.7 ± 1.3 µb at 1.26 ± 0.11 MeV, 21.8 ± 1.4 µb at 1.32 ± 0.11 MeV, and 18.6 ± 1.1 µb at 1.46 ± 0.13 MeV. These results do not agree with integral cross sections from any of the nuclear data library evaluations. Discrepancies between the new integral cross sections reported here and the nuclear data libraries suggest a more complex cross-section structure in the MeV range which allows for more resonance contributions, and more work is needed to further constrain the evaluated cross sections.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2024

Improving resbos for the precision needs of the LHC

The resummation calculation (esos) is a widely used tool for the simulation of single vector boson production at colliders. In this work, we develop a significant improvement over the esos code by increasing the accuracy from NNLL + NLO to N 3 LL + NNLO and release the esos v2.0 code. Furthermore, we propose a new nonperturbative function that includes information about the rapidity of the system (IFY). The IFY functional form was fitted to data from fixed target experiments, the Tevatron, and the LHC. We find that the nonperturbative function has mild rapidity dependence based on the results of the fit. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1988

Determining mode excitations of vacuum electronics devices via three-dimensional simulations using the SOS code

The SOS code is used to compute the resonance modes (frequency-domain information) of sample devices and separately to compute the transient behavior of the same devices. A code, DOT, is created to compute appropriate dot products of the time-domain and frequency-domain results. The transient behavior of individual modes in the device is then plotted. Modes in a coupled-cavity traveling-wave tube (CCTWT) section excited beam in separate simulations are analyzed. Mode energy vs. time and mode phase vs. time are computed and it is determined whether the transient waves are forward or backward waves for each case. Finally, the hot-test mode frequencies of the CCTWT section are computed.

Warren, Gary↗