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At least 415 records · Page 23

SPEARS: A Database-Invariant Spectral modeling API

The Spectral Physics Environment for Advanced Remote Sensing (SPEARS) application programming interface (API) is a Python-based, line-by-line, local thermal equilibrium (LTE) spectral modeling code which is optimized for simultaneously synthesizing optical spectra from any combination of fundamental spectroscopic databases. In this article, we contribute two novel spectral modeling techniques to the scientific literature. First we describe how SPEARS integrates a physics-based collisional model for calculating pressure broadening in the absence of available broadening coefficients. With this collisional model implementation, a generalized approach to fundamental spectroscopic databases can be achieved across multiple databases. We also detail our adaptive grid mesh algorithm developed to make the code scalable for simulating large spectral bandwidths at high spectral fidelity using intuitive grid parameters. Here, we present comparisons to other modeling tools, experiments, and provide a discussion on the SPEARS user interface.

47 OTHER INSTRUMENTATION↗

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collectively referred to as AutoMech, that allow for the automatic prediction of the kinetics for large sets of reactions via ab initio transition-state-theory based master-equation calculations. The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors (e.g., SMILES or InChIs) to species labels in the mechanism, and a specification of the electronic structure and transition state theory models to be implemented. Here we illustrate the current utility of AutoMech through a study of the initial stages of pyrolysis for 3 sets of fuels: sequences of alkanes, alcohols, and aldehydes. For simplicity, the analysis focuses on abstractions from the fuel by H, CH 3 , and OH, and the decomposition of the resulting radicals. Altogether, there are a total of 166 input channels in these sets (more than 363 forward reactions when expanded to the full set of elementary reactions). The code successfully produces high quality rate estimates (with apparent uncertainties less than a factor of two in limited comparisons with experiment) for > 95% of these. For the radical decomposition reactions, the analysis includes predictions for the pressure dependence of the kinetics. This wide-ranging exploration illustrates (i) the effect of different levels of prediction on the expected accuracy, (ii) the branching between abstractions at different sites for different abstractors, (iii) the dependence of the rates on the chemical structure, and (iv) the variation in radical stabilities across chemical families. These results, as well as the demonstrated feasibility of the methodology, should find further utility in the development of accurate rate expressions for arbitrary fuels. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Elliott, Sarah N.↗

Role of perturbed parallel magnetic field effects in predicting turbulent transport in NSTX

This study presents analysis of gyrokinetic simulations on the National Spherical Torus Experiment (NSTX) to investigate the effects of electromagnetic fields on plasma turbulence and transport. The simulations, performed with varying levels of fidelity using the gyrokinetic CGYRO code, include electrostatic (ES), single-field electromagnetic (EM1), and two-field electromagnetic (EM2) models. A detailed comparison across the simulation database reveals that electromagnetic effects increase both predicted growth rates and quasilinear fluxes, with EM2 simulations producing stronger turbulence than ES and EM1 cases. Quasilinear modeling using QLGYRO demonstrates that while the perturbed parallel magnetic field (δB ∥ ) does not drastically affect the total flux at experimental gradients, it leads to a shift in the dominant instability, altering mode structures from microtearing to kinetic ballooning modes (KBMs). The proximity of the plasma profiles to the KBM threshold is explored, with the experimental conditions being near the onset of KBM-driven transport. The KBM, with its large growth rates, is identified as a potential driver of electron temperature flattening, as it can rapidly transport heat across flux surfaces. Performing stability analysis shows core-localized unstable a low- mode that could contribute to the flattening at the early times of the discharge. TGYRO predictive modeling, incorporating both TGLF and QLGYRO, indicates that the inclusion of δB ∥ significantly improves the accuracy of temperature profile predictions in NSTX high-beta plasmas, although challenges remain in modeling the sharp flux discontinuities caused by KBM-driven instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Performance Evaluation of District Energy Microgrids Planning Tool for Non-Technical Users

Community Microgrids are increasingly gaining popularity worldwide for their efficiency, cost-effectiveness, and local resilience improvement. Microgrid planning tools play a crucial role in their deployment. In the process, tentative designs of the microgrid are simulated, analyzed, and optimized. Due to the complexity of the problem, planning tools must carefully balance computational efficiency while seeking the most optimal solutions. This paper investigates the impact of algorithm selection on CPU and memory utilization of a Community Microgrid planning tool that is specifically designed for non-technical users. We compare two version of the code with two alternatives for Community Microgrid planning tools: a Greedy Algorithm, and a Linear Programming Approach. This comparison examines scenarios spanning from 2 to 50 buildings. Our findings revealed a significant difference in performance between the two algorithms, underscoring the critical role of algorithm selection in optimizing the efficiency of Community Microgrid Planning Tools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Machine Learning Characterization of Alfvénic and Sub-Alfvénic Chirping and Correlation With Fast-Ion Loss at NSTX

Abrupt large events in the Alfvenic and sub-Alfvenic frequency bands in tokamaks are typically correlated with increased fast ion loss. Here, machine learning is used to speed up the laborious process of characterizing the behaviour of magnetic perturbations from corresponding frequency spectrograms that are typically identified by humans. Analysis allows for comparison between different mode character (such as quiescent, fixedfrequency, chirping, avalanching) and plasma parameters obtained from the TRANSP code such as the ratio of the neutral beam injection (NBI) velocity and the Alfven velocity (v inj. /v A ), the q-profile, and the ratio of the neutral beam beta and the total plasma beta (β beam,i /β). In agreement with previous work by Fredrickson et al., in this work, we find correlation between β beam,i and mode character. In addition, previously unknown correlations are found between moments of the spectrograms and mode character. Character transition from quiescent to non-quiescent behaviour for magnetic fluctuations in the 50 - 200 kHz frequency band is observed along the boundary v Φ ≲ (1/4) (v inj. - 3v A ) where v Φ is the rotation

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quantifying deformation during Zry-4 burst testing: a comparison of BISON and a combined in-situ digital image correlation and infrared thermography method

The development and verification of nuclear fuel-cladding performance codes require extensive testing to establish empirical correlations, necessitating more accelerated testing methods that can replace large validation studies. Here, in the present work, a technique was developed and implemented to experimentally quantify the relationship between temperature, cladding internal pressure, and strain in-situ during a burst test, with the specific aim of generating data for code validation and model refinement. Digital image correlation was used to measure hoop, axial, and radial strain, and infrared thermography to quantify axial temperature gradients. Several key experimental modifications to traditional LOCA burst testing were necessary, but are shown to effectively have little impact on burst temperatures. The time/temperature dependent pressure and time/spatially dependent thermal gradient data were used with BISON to simulate cladding burst and strain rates. Although the measured DIC strains reach appreciable amounts at slightly lower temperatures than BISON simulated strains, there is good agreement between the measured and simulated strains in terms of magnitude and rates leading up to burst. However, in the few seconds prior to and during burst, the BISON simulated strains are significantly lower than the measured strains, indicating the potential for model improvement. The combined experiment and simulation technique may be applied to any new cladding concept to accelerate fuel qualification.

36 MATERIALS SCIENCE↗

VENTSAR V3.0: A Python GUI for Estimating Contaminant Concentrations on or Near Buildings Due to Building Effects and Plume Rise and For Calculating Inhalation and Plume Shine Doses

VENTSAR: Originated as VENTAX (Smith and Weber 1983) on the IBM Mainframe at the Savannah River Site (SRS) as a Fortran program. Updated to VENTSAR XL V1.0 (Simpkins 1997) as a spreadsheet version using macros created in Microsoft Excel. Later updated to VENTSAR XL V2.0 (Dixon 2018) as a spreadsheet executing a modified version of the original VENTAX Fortran code. Estimates contaminant concentrations on or near a building from a release at a nearby location. Calculates concentrations for a given meteorological exceedance probability or for a given stability and wind speed combination. Can model a single building with or without a penthouse on top or a ground location from either a stack or ground release. Plume rise can be considered. Contaminant releases can be chemical or radioactive with downwind concentrations determined at user-specified distances. Wind passing over and around buildings creates a complicated dispersion pattern. Air-intake vents may be located on building roofs or near the ground downwind of a release source. An estimation of pollutant concentrations on or near a structure is important in determining expected pollutant levels. Meteorological data are selected based on a specific area of the site. Fortran-based VENTAX able to make fast, complex mathematical calculations. Not user-friendly VENTSAR XL V1.0 no longer supported due to obsolete Excel macros. VENTSAR XL V2.0 an interim solution using an Excel spreadsheet to interface with the modified VENTAX Fortran code. Requires user to have Microsoft Excel. Not an intuitive interface for someone unfamiliar with VENTSAR. Does not perform dose calculations. VENTSAR V3.0 goal to combine the strengths of previous versions of VENTSAR into a single, powerful yet user-friendly program with a Graphical User Interface (GUI). Not dependent upon a specific program or plug-ins. Self-contained package to be used on any computer running Microsoft Windows. User-friendly, intuitive GUI created in Python for parameter input. Executes same modified VENTAX Fortran code as VENTSAR XL V2.0. Outputs formatted text file of completed calculations for easy review and dissemination. Performs inhalation and plume shine dose calculations for up to 11 user-selected nuclides from a nuclide dose factor library of almost 500 nuclides. 12 test cases were created for verification of V1.0 and V2.0. Same test cases run in V3.0 to verify correct performance. V3.0 produced similar results to V1.0. Confirmed GUI did not alter calculations in any way. Comparisons of the test case results confirm the V3.0 GUI does not influence the VENTSAR calculations. Simply passes same input parameters to VENTAX Fortran code for execution. Provides end user an easy-to-use, intuitive tool to quickly make building effect and plume rise calculations, as well as, inhalation and plume shine dose calculations. No experience with or working knowledge of Fortran, Excel, command line, or macros required. Self-contained package allows VENTSAR be deployed to any Windows computer without the need for specific programs or plug-ins.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Validation of SAS4A/SASSYS-1 for predicting steady-state single-phase natural circulation

The validation of system analysis codes for nuclear reactor systems is required for the development and application of these computational tools. Designed as a comprehensive system analysis code for advanced nuclear reactors, SAS4A/SASSYS-1 requires validation of its physics model for capturing single-phase natural circulation behavior. To support the validation of SAS4A/SASSYS-1, high-precision experiments are performed capturing steady-state single-phase natural circulation on a scaled facility with comprehensive instrumentation. In this work, dedicated tests are performed quantifying the critical modeling parameters, and a single-phase natural circulation benchmark dataset is obtained with well-documented uncertainty and comprehensive facility description. The validation is then performed against the dataset examining the capability of SAS4A/SASSYS-1 in simulating steady-state single-phase natural circulation. The experimental facility is modeled in the candidate code. Solution verification is performed using Richardson-extrapolation-based estimators which quantify and restrict numerical errors from discretization. Input uncertainty provided by the benchmark dataset is forward propagated through the candidate code, quantifying the output uncertainty in a Monte Carlo approach. The composition of the output uncertainty is also quantified through a variance-based sensitivity analysis. With the uncertainty quantified for each individual condition, a detailed comparison between the simulation results and experimental data is performed covering the whole dataset. The results show consistent agreement for all primary parameters. The current validation activity provides a valuable benchmark dataset for the validation of system analysis codes in capturing single-phase natural circulation and demonstrates satisfactory prediction capability of SAS4A/SASSYS1 for steady-state single-phase natural circulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Testing the Activation Analysis for Fusion in OpenMC

OpenMC is a community-developed Monte Carlo neutron and photon transport simulation code. It can perform fission simulations such as fixed-source, k-eigenvalue, and subcritical multiplication calculations on models built using either a constructive solid geometry or CAD representation. To explore the use of OpenMC for fusion activation analysis, a detailed model of the Fusion Neutronics Science Facility (FNSF) was first developed for comparisons against an existing SERPENT model. A 90-degree model of FNSF in Standard-Triangle-Language (STL) CAD format was converted to Constructive Solid Geometry (CSG) using each code's built-in functions, and the geometries were validated by ensuring no cells overlapped and no particles were lost during simulations. The neutron fluxes were calculated and compared for multiple components close to the plasma. The results show differences mostly below 1% in fluxes and averaged 8% for activity and decay heat. Here, the work described in this study tests the CAD-based geometry using the DagMC toolkit in OpenMC and compares the activation analysis of OpenMC to SERPENT code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparison of Fission Product Release Predictions using PARFUME and BISON with Results from the AGR-3/4 Irradiation Experiment

The PARFUME (PARticle Fuel ModEl) fuel performance modeling code and the BISON nuclear fuel performance application built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element library were used to predict the fission product release from tristructural isotropic (TRISO) coated fuel particles and compacts during the third and fourth irradiation experiment of the Advanced Gas Reactor (AGR-3/4) Fuel Development and Qualification Program. The fuel performance modeling codes PARFUME and BISON modeled the AGR-3/4 irradiation experiment using the fuel compact time-averaged volume averaged (TAVA) daily temperatures for a total irradiation duration of 369.1 effective full power days (EFPD) to predict the release fraction of the fission product silver (Ag-110m) from a representative TRISO-coated fuel particle from AGR-3/4 compacts. Post-irradiation examination (PIE) measurements provided data on the release of these fission products in the compacts outside of the silicon carbide (SIC) layer. The PARFUME and BISON results were then compared to the silver release measured from compact gamma scanning. The results showed good agreement between PARFUME and BISON but both codes under-predicted the silver release fraction for all the compacts. In addition, BISON was used to model and predict the fission product concentration radial profile outside of the compacts in capsules’ inner and outer rings. These rings were either comprised of matrix and/or structural graphite. To obtain the concentration profiles of silver, cesium, and strontium, a sorption isotherm model was developed in BISON to capture the effects of fission product transport across the gaps between the concentric rings. The general shape of the concentration radial profiles as calculated by BISON were similar in the inner ring (IR) but varied in the outer ring (OR) depending on the fission product of interest or capsule temperature. Using this methodology and model, BISON now has the capability to aid in developing new fission product diffusion coefficients for matrix or structural graphite materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Numerical simulation of coupled THM behaviour of full-scale EBS in backfilled experimental gallery in the Horonobe URL

Bentonite-based engineered barrier system (EBS) is a key component of many repository designs for the geological disposal of high-level radioactive waste. Given the complexity and interaction of the phenomena affecting the barrier system, coupled thermo-hydro-mechanical (THM) numerical analyses are a potentially useful tool for a better understanding of their behaviour. In this context, a Task (the Horonobe EBS experiment) was undertaken to study, using numerical analyses, the thermo-hydro-mechanical (and thermo-hydro) interactions in bentonite based engineered barriers within the international cooperative project DECOVALEX 2023. One full-scale in-situ experiment and four laboratory experiments, largely complementary, were selected for modelling. The Horonobe EBS experiment is a temperature-controlled non-isothermal experiment combined with artificial groundwater injection. The Horonobe EBS experiment consists of the heating and cooling phases. Six research teams performed the THM or TH (depended on research team approach) numerical analyses using a variety of computer codes, formulations and constitutive laws. Finally, for each experiment, the basic features of the analyses are described and the comparison between calculations and laboratory experiments and field observations are presented and discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Correlation matrix renormalization theory in multi-band lattice systems

An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations. Additionally, this work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMR ab initio theory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA + U, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Early Evaluation of Fugaku A64FX Architecture Using Climate Workloads

The Energy Exascale Earth System Model (E3SM) Project is an ongoing, state-of-the-science Earth system modeling, simulation, and prediction project that targets efficient utilization of U.S. Department of Energy’s (DOE) supercomputers to meet the science needs of the nation and the mission needs of DOE. This work focuses on our early evaluation of the A64FX architecture on Fugaku supercomputer using E3SM benchmarks. We will present results that track hardware trends, facilitate architecture comparison and the specific impact on our workload using an atmospheric model benchmark. We have two variants of the code written in Fortran and C++/Kokkos respectively which were used to collect data on a variety of CPU and GPU platforms. Furthermore, we have conducted a comparative evaluation of the compilers on the A64FX architecture and found GNU to be the best performer for our workload. Our experience so far indicates that Fugaku/A64FX shows promising energy efficiency (performance/Watt) with further performance gains possible through architecture-aware optimization efforts.

Sreepathi, Sarat↗

Comparison of Auxenochlorella protothecoides and Chlorella spp. Chloroplast Genomes: Evidence for Endosymbiosis and Horizontal Virus-like Gene Transfer

Resequencing of the chloroplast genome (cpDNA) of Auxenochlorella protothecoides UTEX 25 was completed (GenBank Accession no. KC631634.1), revealing a genome size of 84,576 base pairs and 30.8% GC content, consistent with features reported for the previously sequenced A. protothecoides 0710, (GenBank Accession no. KC843975). The A. protothecoides UTEX 25 cpDNA encoded 78 predicted open reading frames, 32 tRNAs, and 4 rRNAs, making it smaller and more compact than the cpDNA genome of C. variabilis (124,579 bp) and C. vulgaris (150,613 bp). By comparison, the compact genome size of A. protothecoides was attributable primarily to a lower intergenic sequence content. The cpDNA coding regions of all known Chlorella species were found to be organized in conserved colinear blocks, with some rearrangements. The Auxenochlorella and Chlorella species genome structure and composition were similar, and of particular interest were genes influencing photosynthetic efficiency, i.e., chlorophyll synthesis and photosystem subunit I and II genes, consistent with other biofuel species of interest. Phylogenetic analysis revealed that Prototheca cutis is the closest known A. protothecoides relative, followed by members of the genus Chlorella. The cpDNA of A. protothecoides encodes 37 genes that are highly homologous to representative cyanobacteria species, including rrn16, rrn23, and psbA, corroborating a well-recognized symbiosis. Several putative coding regions were identified that shared high nucleotide sequence identity with virus-like sequences, suggestive of horizontal gene transfer. Despite these predictions, no corresponding transcripts were obtained by RT-PCR amplification, indicating they are unlikely to be expressed in the extant lineage.

59 BASIC BIOLOGICAL SCIENCES↗

Highly-detailed neutronic and thermal-hydraulic coupled calculations for OPAL reactor using diverse codes and approaches

The industry-standard approach for designing and operating research reactors cores relies on well-established methodologies that consider uncoupled neutronic calculations and a subchannel analysis of the Thermal-Hydraulic (TH) associated problem. Advancements in computing power and codes allow detailed Multiphysics approaches to be implemented, thereby reducing conservatism. In this study, a comparative analysis of results from diverse detailed neutronic-TH coupled core approaches is developed. To address a realistic application case, the comparison is made for a reported critical configuration from the Open Pool Australian Lightwater research reactor (OPAL) at Hot Full Power (HFP) and low burnup. Both cell-core and stochastic methodologies for neutronics are evaluated, whereas two different subchannel codes are considered for TH. In conclusion, the convergence of the coupled schemes, and the consistency of the main parameters are discussed, showing the compatibility of the alternative methods and their ability to offer critical insights not captured by standard practices.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

GEOPHIRES Simulations for Deep Direct Use (DDU) Projects

This folder contains the GEOPHIRES codes and input files for running the base case scenarios for the six deep direct-use (DDU) projects. The six DDU projects took place during 2017-2020 and were funded by the U.S. Department of Energy Geothermal Technologies Office. They investigated the potential of geothermal deep direct-use at six locations across the country. The projects were conducted by Cornell University, West Virginia University (WVU), University of Illinois (U of IL), Sandia National Laboratory (SNL), Portland State University (PSU), and National Renewable Energy Laboratory (NREL). Four projects (Cornell, WVU, U of IL, SNL) investigated geothermal for direct heating of a local campus or community, the project by PSU considered seasonal subsurface storage of solar heating, and the NREL project investigated geothermal heating for turbine inlet cooling using absorption chillers. To allow comparison of techno-economic results across the six DDU projects, GEOPHIRES simulations were set up and conducted for each project. The GEOPHIRES code was modified for each project to simulate the local application and incorporate project-specific assumptions and results such as reservoir production temperature or financing conditions. The base case input file is included which simulates the base case conditions assumed by each project team. The levelized cost of heat (LCOH) is calculated and matches the base case LCOH reported by the project teams.

15 GEOTHERMAL ENERGY↗

Validation of the SCEPTRE Boltzmann-CSD Solver

A new Boltzmann-CSD solver has been developed within the SCEPTRE radiation-transport code, based on the 1st-order form of the transport equation, using discontinuous finite elements in space and energy and discrete ordinates in angle. The Boltzmann-CSD solver has been validated against experimental data for electron energy deposition distributions and for electron emission spectra. Comparison of the calculated results with experimental data shows excellent agreement for many of the test configurations and reasonable agreement for other test configurations. The tests have also been modeled with the ITS Monte Carlo code, which also shows excellent to reasonable agreement with the SCEPTRE results and experimental data. The SCEPTRE Boltzmann-CSD solver relies on electron cross sections generated by the legacy CEPXS code, which currently is limited to electron-only Boltzmann-CSD cross sections. Performing full electron-photon radiation transport with the Boltzmann-CSD solver will require further development in the cross section generating code. For the energy- deposition calculations, neglecting photon transport results in at most about 5% overprediction of the energy deposition for high-energy electrons on high-Z targets, and relatively insignificant difference for the other test configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Parametric Study of SANSMIC Input and Resulting Impact on Predicted Cavern Geometry and Leaching Efficiency

The Sandia Solution Mining Code (SANSMIC) has been used for many years to examine the development of salt cavern geometry, both in a confirmatory manner with comparisons made to real-world sonar data and in a predictive manner when updated sonar data are not available. SANSMIC models require some modeling choices in order to incorporate real-world data. Key modeling choices include the vertical resolution of cavern geometry to implement, as well as how to incorporate daily raw water injection data into the SANSMIC model. This report documents five studies that address the impact of the modeling choices on the predicted cavern geometries and calculated leaching efficiencies. In most cases, hypothetical cylindrical initial cavern geometries are used to provide a common baseline against which to test the systematic variation of input variables including cavern radius, oil-brine-interface (OBI) depth, vertical cell size, raw water injection rate, raw water injection duration, workover time, and number of leaching stages. The use of smaller cell sizes is recommended moving forward to provide a better one-to-one relationship between sonar data and the modeled cavern. A new methodology for incorporating raw water injection data is also recommended, in order to more closely model real-world injection and workover times. Overall, the systematic studies performed here have increased our confidence in previous SANSMIC model results, as well future use of the code for predicting leaching effects on cavern geometries. Some minor changes to modeling choices are recommended, which can easily be applied with the version of SANSMIC currently under development.

42 ENGINEERING↗