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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Evaporation Sub-model Development for Volume of Fluid (eVOF) Method Applicable to Spray-Wall Interaction Including Film Characteristics with Validation at High Pressure and Temperature Conditions (Final Report)

Internal combustion engines have seen a great evolution over the last several decades through application of high pressure direct injection, multiple injections, and other technologies to reduced fuel consumption, NOx, and PM. Although combustion systems with advanced injection strategies have been studied extensively, there exists a significant fundamental knowledge gap on the fuel-spray interactions with the piston surface and chamber walls. Advanced computational codes validated with experimental techniques have to be developed for accurate representation of the drop impingement, fuel film formation, and vaporization. Current engine CFD spray models utilize a Lagrangian framework for modeling which lacks critical considerations of the physics pertaining to these interactions and thus requiring extensive parameterization, tuning and validation. The team from Michigan Technological University, University of Massachusetts Dartmouth, and Argonne National Laboratory is composed of experts in sprays, combustion, engines and CFD with a wide spectrum of knowledge including specific expertise in the area under consideration. In the proposed work, a VOF modeling approach has been adopted for the spray-wall interaction, film formation and spreading, and vaporization. With the inclusion of a vaporization submodel, a more predictive and accurate simulation of the spray-film was performed without extensive need of parameterization and tuning. Extensive experimentation of the spray-wall interaction under the range of conditions matching the thermodynamic and surface temperatures that occur in diesel and gasoline engines were conducted to validate the SWI submodels and for development of the evaporation sub-model, which has been implemented in the Converge software.

42 ENGINEERING↗
DOE OSTI2016

Endoluminal ultrasound applicators for MR-guided thermal ablation of pancreatic tumors: Preliminary design and evaluation in a porcine pancreas model

Purpose: Endoluminal ultrasound may serve as a minimally invasive option for delivering thermal ablation to pancreatic tumors adjacent to the stomach or duodenum. The objective of this study was to explore the basic feasibility of this treatment strategy through the design, characterization, and evaluation of proof-of-concept endoluminal ultrasound applicators capable of placement in the gastrointestinal (GI) lumen for volumetric pancreas ablation under MR guidance. Methods: Two variants of the endoluminal applicator, each containing a distinct array of two independently powered transducers (10 × 10 mm 3.2 MHz planar; or 8 × 10 × 20 mm radius of curvature 3.3 MHz curvilinear geometries) at the distal end of a meter long flexible catheter assembly, were designed and fabricated. Transducers and circulatory water flow for acoustic coupling and luminal cooling were contained by a low-profile polyester balloon covering the transducer assembly fixture. Each applicator incorporated miniature spiral MR coils and mechanical features (guiding tips and hinges) to facilitate tracking and insertion through the GI tract under MRI guidance. Acoustic characterization of each device was performed using radiation force balance and hydrophone measurements. Device delivery into the upper GI tract, adjacent to the pancreas, and heating characteristics for treatment of pancreatic tissue were evaluated in MR-guided ex vivo and in vivo porcine experiments. MR guidance was utilized for anatomical target identification, tracking/positioning of the applicator, and MR temperature imaging (MRTI) for PRF-based multislice thermometry, implemented in the real-time RTHawk software environment. Results: Force balance and hydrophone measurements indicated efficiencies of 48.8% and 47.8% and −3 dB intensity beam-widths of 3.2 and 1.2 mm for the planar and curvilinear transducers, respectively. Ex vivo studies on whole-porcine carcasses revealed capabilities of producing ablative temperature rise (ΔT > 15 °C) contours in pancreatic tissue 4–40 mm long and 4–28 mm wide for the planar transducer applicator (1–13 min sonication duration, ∼4 W/cm{sup 2} applied acoustic intensity). Curvilinear transducers produced more selective heating, with a narrower ΔT > 15 °C contour length and width of up to 1–24 mm and 2–7 mm, respectively (1–7 min sonication duration, ∼4 W/cm{sup 2} applied acoustic intensity). Active tracking of the miniature spiral coils was achieved using a Hadamard encoding tracking sequence, enabling real-time determination of each coil’s coordinates and automated prescription of imaging planes for thermometry. In vivo MRTI-guided heating trials in three pigs demonstrated capability of ∼20 °C temperature elevation in pancreatic tissue at 2 cm depths from the applicator, with 5–7 W/cm{sup 2} applied intensity and 6–16 min sonication duration. Dimensions of thermal lesions in the pancreas ranged from 12 to 28 mm, 3 to 10 mm, and 5 to 10 mm in length, width, and depth, respectively, as verified through histological analysis of tissue sections. Multiple-baseline reconstruction and respiratory-gated acquisition were demonstrated to be effective strategies in suppressing motion artifacts for clear evolution of temperature profiles during MRTI in the in vivo studies. Conclusions: This study demonstrates the technical feasibility of generating volumetric ablation in pancreatic tissue using endoluminal ultrasound applicators positioned in the stomach lumen. MR guidance facilitates target identification, device tracking/positioning, and treatment monitoring through real-time multislice PRF-based thermometry.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

The gMOSS: the galaxy survey and galaxy populations of the large homogeneous field

ABSTRACT We present the gMOSS (Galaxies of Medium-band One-meter Schmidt telescope Survey) catalogue of ∼19 000 galaxies in 20 filters (4 broad-band SDSS and 16 medium-band filters). We observed 2.386 deg2 on the central part of the HS47.5-22 field with the 1-m Schmidt telescope of the Byurakan Astrophysical Observatory. The gMOSS is a complete flux-limited sample of galaxies with a threshold magnitude of r SDSS ≤ 22.5 AB. From photometric measurements with 16 medium-band filters and u SDSS, we get spectral energy distributions for each object in the field, which are used for further analysis. Galaxy classification and photometric redshift estimation based on spectral template matching with zebra software. The obtained redshift accuracy is σNMAD < 0.0043. Using the SED-fitting cigale code, we obtained the main properties of the stellar population of galaxies, such as rest-frame (u − r)res colour, stellar mass, extinction, and mass-weighted age with a precision of 0.16 ± 0.07 mag, 0.14 ± 0.04 dex, 0.27 ± 0.1 mag, and 0.08 ± 0.04 dex, respectively. Using a dust-corrected colour–mass diagram, we divided the full sample into populations of red and blue galaxies and considered the dependencies between stellar mass and age. Throughout cosmic time, red sequence galaxies remain older and more massive than blue cloud galaxies. The star formation history of a complete subsample of galaxies selected in the redshift range 0.05 ≤ z ≤ 0.015 with <$\mathrm{log} M \mathrm{\gt }_\mathrm{[M_\odot ]}$>8.3 shows an increase in the SFRD up to z ∼ 3, under the results obtained in earlier studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Atacama Cosmology Telescope: Combined kinematic and thermal Sunyaev-Zel’dovich measurements from BOSS CMASS and LOWZ halos

The scattering of cosmic microwave background (CMB) photons off the free-electron gas in galaxies and clusters leaves detectable imprints on high resolution CMB maps: the thermal and kinematic Sunyaev-Zel’dovich effects (tSZ and kSZ respectively). We use combined microwave maps from the Atacama Cosmology Telescope DR5 and Planck in combination with the CMASS (mean redshift $\langle z \rangle$ = 0.55 and host halo mass $\langle M_{vir} \rangle$ = 3 × 10 13 M ⊙ ) and LOWZ ( $\langle z \rangle$ = 0.31 , $\langle M_{vir} \rangle$ = 5 × 10 13 M ⊙ ) galaxy catalogs from the Baryon Oscillation Spectroscopic Survey (BOSS DR10 and DR12), to study the gas associated with these galaxy groups. Using individual reconstructed velocities, we perform a stacking analysis and reject the no-kSZ hypothesis at 6.5σ, the highest significance to date. This directly translates into a measurement of the electron number density profile, and thus of the gas density profile. Despite the limited signal to noise, the measurement shows at high significance that the gas density profile is more extended than the dark matter density profile, for any reasonable baryon abundance (formally > 90 σ for the cosmic baryon abundance). We simultaneously measure the tSZ signal, i.e., the electron thermal pressure profile of the same CMASS objects, and reject the no-tSZ hypothesis at 10σ. We combine tSZ and kSZ measurements to estimate the electron temperature to 20% precision in several aperture bins, and find it comparable to the virial temperature. In a companion paper, we analyze these measurements to constrain the gas thermodynamics and the properties of feedback inside galaxy groups. We present the corresponding LOWZ measurements in this paper, ruling out a null kSZ (tSZ) signal at 2.9 (13.9) σ , and leave their interpretation to future work. This paper and the companion paper demonstrate that current CMB experiments can detect and resolve gas profiles in low mass halos and at high redshifts, which are the most sensitive to feedback in galaxy formation and the most difficult to measure any other way. They will be a crucial input to cosmological hydrodynamical simulations, thus improving our understanding of galaxy formation. These precise gas profiles are already sufficient to reduce the main limiting theoretical systematic in galaxy-galaxy lensing: baryonic uncertainties. Future such measurements will thus unleash the statistical power of weak lensing from the Rubin, Euclid and Roman observatories. Finally, our stacking software ThumbStackis publicly available and directly applicable to future Simons Observatory and CMB-S4 data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

MAJOR-MERGER GALAXY PAIRS AT Z = 0: DUST PROPERTIES AND COMPANION MORPHOLOGY

We present an analysis of dust properties of a sample of close major-merger galaxy pairs selected by K {sub s} magnitude and redshift. The pairs represent the two populations of spiral–spiral (S+S) and mixed morphology spiral–elliptical (S+E). The Code Investigating GALaxy Emission software is used to fit dust models to the Two Micron All Sky Survey, Wide-Field Infrared Survey Explorer , and Herschel flux density measurements, and to derive the parameters describing the polycyclic aromatic hydrocarbons contribution, interstellar radiation field, and photodissociation regions. Model fits verify our previous Spitzer Space Telescope analysis that S+S and S+E pairs do not have the same level of enhancement of star formation and differ in dust composition. The spirals of mixed-morphology galaxy pairs do not exhibit the enhancements in interstellar radiation field and therefore dust temperature for spirals in S+S pairs in contrast to what would be expected according to standard models of gas redistribution due to encounter torques. This suggests the importance of the companion environment/morphology in determining the dust properties of a spiral galaxy in a close major-merger pair.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

THE THEORETICAL ASTROPHYSICAL OBSERVATORY: CLOUD-BASED MOCK GALAXY CATALOGS

We introduce the Theoretical Astrophysical Observatory (TAO), an online virtual laboratory that houses mock observations of galaxy survey data. Such mocks have become an integral part of the modern analysis pipeline. However, building them requires expert knowledge of galaxy modeling and simulation techniques, significant investment in software development, and access to high performance computing. These requirements make it difficult for a small research team or individual to quickly build a mock catalog suited to their needs. To address this TAO offers access to multiple cosmological simulations and semi-analytic galaxy formation models from an intuitive and clean web interface. Results can be funnelled through science modules and sent to a dedicated supercomputer for further processing and manipulation. These modules include the ability to (1) construct custom observer light cones from the simulation data cubes; (2) generate the stellar emission from star formation histories, apply dust extinction, and compute absolute and/or apparent magnitudes; and (3) produce mock images of the sky. All of TAO’s features can be accessed without any programming requirements. The modular nature of TAO opens it up for further expansion in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

GR-Athena++: General-relativistic Magnetohydrodynamics Simulations of Neutron Star Spacetimes

We present the extension of GR-Athena++ to general-relativistic magnetohydrodynamics (GRMHD) for applications to neutron star spacetimes. The new solver couples the constrained transport implementation of Athena++ to the Z4c formulation of the Einstein equations to simulate dynamical spacetimes with GRMHD using oct-tree adaptive mesh refinement. We consider benchmark problems for isolated and binary neutron star spacetimes demonstrating stable and convergent results at relatively low resolutions and without grid symmetries imposed. The code correctly captures magnetic field instabilities in nonrotating stars with total relative violation of the divergence-free constraint of 10 –16 . It handles evolutions with a microphysical equation of state and black hole formation in the gravitational collapse of a rapidly rotating star. For binaries, we demonstrate correctness of the evolution under the gravitational radiation reaction and show convergence of gravitational waveforms. We showcase the use of adaptive mesh refinement to resolve the Kelvin–Helmholtz instability at the collisional interface in a merger of magnetised binary neutron stars. GR-Athena++ shows strong scaling efficiencies above 80% in excess of 10 5 CPU cores and excellent weak scaling is shown up to ~5 × 10 5 CPU cores in a realistic production setup. GR-Athena++ allows for the robust simulation of GRMHD flows in strong and dynamical gravity with exa-scale computers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Fermi Level Equilibration and Charge Transfer at the Exsolved Metal-Oxide Interface

Exsolution is a promising approach for fabricating oxide-supported metal nanocatalysts through redox-driven metal precipitation. A defining feature of exsolved nanocatalysts is their anchored metal-oxide interface, which exhibits exceptional structural stability in (electro)catalysis. However, the electronic interactions at this unique interface remain unclear, despite their known impact on catalytic performance. In this study, we confirm charge transfer between the host oxide and the exsolved metal by demonstrating a two-stage Fermi level ( E F ) evolution on SrTi 0.65 Fe 0.35 O 3−δ (STF) during metallic iron (Fe 0 ) exsolution. Combining ambient pressure X-ray photoelectron spectroscopy with theoretical analysis, we show that E F initially rises due to electron doping from oxygen vacancy formation in STF. Subsequently, upon Fe 0 precipitation, E F stabilizes and becomes insensitive to further oxygen release in STF, driven by E F equilibration and charge transfer between STF and the exsolved Fe 0 . In conclusion, these findings highlight the importance of considering electronic metal–support interactions when optimizing exsolved nanocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modelling feedbacks between human and natural processes in the land system

Abstract. The unprecedented use of Earth's resources by humans, in combination with increasing natural variability in natural processes over the past century, is affecting the evolution of the Earth system. To better understand natural processes and their potential future trajectories requires improved integration with and quantification of human processes. Similarly, to mitigate risk and facilitate socio-economic development requires a better understanding of how the natural system (e.g. climate variability and change, extreme weather events, and processes affecting soil fertility) affects human processes. Our understanding of these interactions and feedback between human and natural systems has been formalized through a variety of modelling approaches. However, a common conceptual framework or set of guidelines to model human–natural-system feedbacks is lacking. The presented research lays out a conceptual framework that includes representing model coupling configuration in combination with the frequency of interaction and coordination of communication between coupled models. Four different approaches used to couple representations of the human and natural system are presented in relation to this framework, which vary in the processes represented and in the scale of their application. From the development and experience associated with the four models of coupled human–natural systems, the following eight lessons were identified that if taken into account by future coupled human–natural-systems model developments may increase their success: (1) leverage the power of sensitivity analysis with models, (2) remember modelling is an iterative process, (3) create a common language, (4) make code open-access, (5) ensure consistency, (6) reconcile spatio-temporal mismatch, (7) construct homogeneous units, and (8) incorporating feedback increases non-linearity and variability. Following a discussion of feedbacks, a way forward to expedite model coupling and increase the longevity and interoperability of models is given, which suggests the use of a wrapper container software, a standardized applications programming interface (API), the incorporation of standard names, the mitigation of sunk costs by creating interfaces to multiple coupling frameworks, and the adoption of reproducible workflow environments to wire the pieces together.

58 GEOSCIENCES↗
DOE OSTI2023

Analysis of the molecular determinants for furin cleavage of the spike protein S1/S2 site in defined strains of the prototype coronavirus murine hepatitis virus (MHV)

We analyzed the spike protein S1/S2 cleavage of selected strains of a prototype coronavirus, mouse hepatitis virus (MHV) by the cellular protease furin, in order to understand the structural requirements underlying the sequence selectivity of the scissile segment. The probability of cleavage of selected MHV strains was first evaluated from furin cleavage scores predicted by the ProP computer software, and then cleavage was measured experimentally with a fluorogenic peptide cleavage assay consisting of S1/S2 peptide mimics and purified furin. We found that in vitro cleavability varied across MHV strains in line with predicted results—but with the notable exception of MHV-A59, which was not cleaved despite a high score predicted for its sequence. Using the known X-Ray structure of furin in complex with a substrate-like inhibitor as an initial structural reference, we carried out molecular dynamics (MD) simulations to learn the modes of binding of the peptides in the furin active site, and the suitability of the complex for initiation of the enzymatic cleavage. We identified the 3D structural requirements of the furin active site configuration that enable bound peptides to undergo cleavage, and the way in which the various strains tested experimentally are fulfilling these requirements. We find that despite some flexibility in the organization of the peptide bound to the active site of the enzyme, the presence of a histidine at P2 of MHV-A59 fails to properly orient the sidechain of His194 of the furin catalytic triad and therefore produces a distortion that renders the peptide/complex structural configuration in the active site incompatible with requirements for cleavage initiation. The Ser/Thr in P1 of MHV-2 and MHV-S has a similar effect of distorting the conformation of the furin active site residues produced by the elimination of the canonical salt-bridge formed by arginine in P1 position. This work informs a study of coronavirus infection and pathogenesis with respect to the function of the viral spike protein, and suggests an important process of viral adaptation and evolution within the spike S1/S2 structural loop.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Investigation of the Use of Dynamic Probabilistic Risk Assessment Methodologies for Identifying Digital I&C System Common Cause Failures

Digital Instrumentation and Control (I&C) systems have a key role in nuclear power plants in the upgrade of aging analog systems. Digital systems improve plant safety and reliability through features such as increased hardware reliability and stability and improved failure detection capability. There is no consensus on which of the current probabilistic risk assessment methods are most suitable for use in the reliability analysis of digital I&C systems. While the traditional event-tree/fault-tree (ET/FT) approach is still used for their reliability modeling, there are concerns regarding this approach in properly accounting for dynamic interactions among system components since potentially significant dependencies among failure events may not be identified and/or their likelihood may not be properly quantified. Dynamic methodologies are expected to provide a much more accurate representation of probabilistic evolution of the I&C systems in time due to their capability to more properly account for complex interactions than the static approach. The applicability of dynamic PRA methodologies for digital I&C system is investigated using the criteria presented in the NUREG/CR-6901, and the comparisons made in NUREG/CR-6901 are updated in light of the latest studies. The Dynamic Event Tree (DET) approach has been identified as one of the top dynamic methods when evaluated against the requirements for the reliability modeling of digital I&C systems. The DET method is a strong candidate for integration into existing PRA studies, as it bears many similarities to the traditional ET approach. In this study, the DET approach has been applied to the Plant Protection System of the APR1400 design, and the results are compared to results from its available traditional ET/FT analysis. Possible approaches to evaluate and quantify the effects of common cause failures on system safety using dynamic methods are also examined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Coupled-cluster techniques for computational chemistry: The CFOUR program package

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties. Subsequent to this generally well-known background information, much of the remaining content focuses on lesser-known capabilities of CFOUR, most of which have become available to the public only recently or will become available in the near future. Each of these new features is illustrated by a representative example, with additional discussion targeted to educating users as to classes of applications that are now enabled by these capabilities. Lastly, some speculation about future directions is given, and the mode of distribution and support for CFOUR are outlined in the appendix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

VARIABILITY OF DISK EMISSION IN PRE-MAIN SEQUENCE AND RELATED STARS. III. EXPLORING STRUCTURAL CHANGES IN THE PRE-TRANSITIONAL DISK IN HD 169142

We present near-IR (NIR) and far-UV observations of the pre-transitional (gapped) disk in HD 169142 using NASA's Infrared Telescope Facility and Hubble Space Telescope. The combination of our data along with existing data sets into the broadband spectral energy distribution reveals variability of up to 45% between ∼1.5-10 μm over a maximum timescale of 10 yr. All observations known to us separate into two distinct states corresponding to a high near-IR state in the pre-2000 epoch and a low state in the post-2000 epoch, indicating activity within the ≲1 AU region of the disk. Through analysis of the Pa β and Br γ lines in our data we derive a mass accretion rate in 2013 May of M-dot ≈ (1.5-2.7) × 10{sup –9} M {sub ☉} yr{sup –1}. We present a theoretical modeling analysis of the disk in HD 169142 using Monte-Carlo radiative transfer simulation software to explore the conditions and perhaps signs of planetary formation in our collection of 24 yr of observations. We find that shifting the outer edge (r ≈ 0.3 AU) of the inner disk by 0.05 AU toward the star (in simulation of accretion and/or sculpting by forming planets) successfully reproduces the shift in NIR flux. We establish that the ∼40-70 AU dark ring imaged in the NIR by Quanz et al. and Momose et al. and at 7 mm by Osorio et al. may be reproduced with a 30% scaled density profile throughout the region, strengthening the link to this structure being dynamically cleared by one or more planetary mass bodies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Tracking Radioactive Isotopes in HVAC and Application for Hot Cell Analyses - 20155

In recent years, the surge in the number of isotope production facilities under design has increased the need to analyze isotope migration in facility Heating, Ventilation, and Air Conditioning (HVAC) during normal operations and accident scenarios. These facilities are used to produce isotopes for medical, security, and industrial applications and as such are subject to license and regulatory requirements 10CFR20, 10CFR30, 10CFR50, and 10CFR70. GOTHIC, a general-purpose thermal-hydraulics software package, includes the ability to model isotopic tracers, radioactive decay and isotope migration as well as HEPA and charcoal filters for isotope retention. A GOTHIC model was developed by Zachry Nuclear Engineering (ZNE) to examine the effect of negative room pressure, HEPA filtration, and HVAC fluctuations on radiation areas, hot cells and gloveboxes. Radioactive tracers were used to simulate the concentration of spills within contaminated areas, track the migration of isotopes of interest, and determine the isotopic retention and buildup on facility HEPA filters. A variety of isotopes with concern to dose (e.g., Kr-85, Sr-90, I-131, etc.), including their decay and progeny, are included in the analysis. Negative pressures are maintained in the regions of interest by a representative central HVAC system equipped with a volumetric fan that exhausts to the environment after a series of isolation valves and HEPA filters. GOTHIC is an industry trusted tool for providing engineering solutions for a variety of applications, including fission product tracking, aerosol and particulate transport and ventilation assessments. The software provides an integrated analysis environment that includes a graphical user interface (GUI) for constructing analysis models, a numerical solver that includes parallel processing capabilities and a post-processor for evaluating simulation results. It solves the conservation equations for mass, momentum and energy for multicomponent, multi-phase flow in lumped parameter and multi-dimensional geometries (1, 2, or full 3D), including the effects of turbulence, diffusion and buoyancy. It has been developed and maintained under a Quality Assurance program in compliance with the requirements of 10CFR50 Appendix B and applicable portions of ASME NQA-1 since 1995. GOTHIC has been used for assessing both forced and natural convection conditions for a wide range of applications, including: - Tracking concentration of hazardous gases and chemicals for habitability and safety assessments - Determining ventilation and filtration requirements and optimizing location and arrangement of these systems - Room heat-up, including diverse and Flexible coping strategies for Extended Loss of AC Power (FLEX/ELAP) - Equipment Qualification (EQ) A distinctive feature of GOTHIC is the ability to track many different fields/substances in a simulation, including user defined tracer elements, in the liquid, vapor and droplet fields as well as surfaces and filters. This capability allows GOTHIC to model fission product transport and release or the removal of particulates or harmful toxins from exhaust gases using a spray scrubber or other types of filtration systems. GOTHIC also includes models for engineered equipment, such as fans, filters, charcoal filters, dryers/demisters, dampers, etc. The aerosols and other filtered material are removed or accumulated in these components. The range of aerosol and radiological applications that GOTHIC has been used for includes: - Source Term: Primary Coolant (Equilibrium) Activity; Non-Water Coolant Source/Leakage. - Conditions for Iodine Re-evolution: Sump/Suppression Pool Conditions and pH; - RWST Conditions and pH. - Isotope Removal Mechanisms: Containment Sprayed and Unsprayed Region Mixing; Charcoal Filter Heating due to Iodine decay. - Radionuclide Transport and Decay: Post-LOCA Release in containment; Transport between connected Compartments and vent systems; Groundwater transport of radionuclides. - Non-Newtonian Fluid modeling for sludge, waste tanks, etc. ADAMS ML071581053 (titled 'Best Practice Guidelines for the use of CFD in Nuclear Reactor Safety Applications') poses guidelines for applying single phase CFD codes in nuclear reactor safety problems and GOTHIC is listed as a 'tool for 3D flows' and 'dispersal and deposition of radionuclides.' The Nuclear Quality Assurance (NQA) pedigree of GOTHIC is an important aspect for applications in the nuclear industry. The fundamental tracer models (convective transport, molecular and turbulent diffusion, removal mechanisms, etc.) have been verified using analytical solutions and validated against applicable separate effects tests. Also, GOTHIC has been benchmarked to many integrated effects tests, including Phebus FP (Fission Product). GOTHIC gives good agreement for the buildup and decay of fission products in Phebus Test 3. The model developed by ZNE demonstrates GOTHIC's applicability and acceptability for use in analyzing the migration and retention of radioactive isotopes and their progeny in normal operation and accident scenario analyses for isotope production facilities, hot cells, and gloveboxes. The tracer activities calculated by GOTHIC can then be used in downstream radiation transport and shielding codes like RADTRAD-NAI{sup C}, MCNP{sup R}, and MicroShield{sup R} to determine on-site and of-site doses. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Advancements in Multiphysics Microdepletion Analysis of an eVinci TM -like Microreactor Leveraging OpenMC-CRAB Workflow

Nuclear microreactors (MRs) are a class of nuclear reactor technology, characterized by reduced dimensions, modular design, and reduced power output in contrast to conventional Light Water Reactors (LWRs). MRs are proposed for supplying electricity and eventual process heat to remote locations, such as military installations and disaster-affected areas. Current research work sponsored by the US Department of Energy Microreactor Program (MRP) is devoted to the development of novel modeling and simulation tools to better support MR vendors and regulatory bodies. Notably, the NRC is projected to utilize the CRAB multiphysics software driver for executing both design and beyond-design-basis accident analyses. Furthermore, the NRC has been utilizing the MELCOR code to calculate mechanistic source terms during accidents. Since MELCOR relies on isotopic inventory and reactor temperature/power profiles under accident conditions, which theoretically can be derived from CRAB, the goal is to establish a comprehensive CRAB-MELCOR computational framework. Past work was focused on testing and demonstrating CRAB's capability to generate results that can be used to inform mechanistic source term calculations in MELCOR. In particular, a computational workflow leveraging OpenMC-generated microscopic cross sections and CRAB was first applied to perform multiphysics microscopic depletion calculation followed by an accident scenario for a stylized microreactor problem. In fiscal year 2024, the research work has been focused on applying the OpenMC-CRAB workflow, which was first tested in fiscal year 2023, to a realistic 3D heat-pipe cooled MR problem representative of the eVinci TM design. The latter computational problem was developed with inputs from WEC to conserve selected neutronic and thermal characteristics of the eVinci TM design without releasing proprietary data. The results of this simulation, encompassing isotopic inventory, power density distribution, and kinetic parameters, will inform both MELCOR and the WEC-developed FATE code for mechanistic source terms calculations. The results from the two codes will then be compared for code verification purposes. This report contains the design characteristics of the realist heat pipe cooled microreactor developed as a use-case for the verification exercise, and the current results for the multiphysics microscopic depletion performed with the OpenMC-CRAB workflow. The results include eigenvalue as a function of time, power distribution at EOL, in addition to nuclides inventory's time evolution and spatial distribution. Finally, we report improvements to the workflow efficiency achieved through a collaboration with the NEAMS programs. Through this collaborative effort, we were able to strongly decrease the computational time for the multiphysics microdepletion calculation (i.e., from 17.4 hours to 5.7 hours on 280 processors) in addition to simplifying the interface to generate isotopics spatial distribution utilizable by FATE and MELCOR. Future work, including the improvement of the current microscopic cross-sections' library and the simulation of an accident scenario at EOL, is also discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

The Cosmic Evolution of C IV Absorbers at 1.4 < z < 4.5: Insights from 100,000 Systems in DESI Quasars

We present the largest catalog to date of triply ionized carbon (C IV ) absorbers detected in quasar spectra from the Dark Energy Spectroscopic Instrument. Using an automated matched-kernel convolution method with adaptive signal-to-noise thresholds, we identify 101,487 C IV systems in the redshift range 1.4 < z < 4.5 from 300,637 quasar spectra. Completeness is estimated via Monte Carlo simulations, and the catalog is 50% complete at EW C IV ≥ 0.4 Å. The differential equivalent width frequency distribution declines exponentially and shows weak redshift evolution. The absorber incidence per unit comoving path increases by a factor of 2–5 from z ≈ 4.5 to z ≈ 1.4, with stronger redshift evolution for strong systems. Using column densities derived from the apparent optical depth method, we constrain the cosmic mass density of C IV , Ω C IV , which increases by a factor of ∼3.8 from (0.82 ± 0.05) × 10 −8 at z ≈ 4.5 to (3.16 ± 0.2) × 10 −8 at z ≈ 1.4. From Ω C IV , we estimate a lower limit on intergalactic medium metallicity ${\mathrm{log}}({Z}_{{\rm{IGM}}}/{Z}_{\odot })\gtrsim -3.25$ at z ∼ 2.3, with a smooth decline at higher redshifts. These trends trace the cosmic star formation history and He II photoheating rate, suggesting a link between C IV enrichment, star formation, and UV background over ∼3 Gyr. The catalog also provides a critical resource for future studies connecting circumgalactic metals to galaxy evolution, especially near cosmic noon.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dissecting Nearby Galaxies with piXedfit. I. Spatially Resolved Properties of Stars, Dust, and Gas as Revealed by Panchromatic SED Fitting

We study spatially resolved properties (on spatial scales of ~1–2 kpc out to at least 3 effective radii) of the stars, dust, and gas in 10 nearby spiral galaxies. The properties of the stellar population and dust are derived by fitting the spatially resolved spectral energy distribution (SED) with more than 20 photometric bands ranging from far-ultraviolet to far-infrared. Our newly developed software piXedfit performs point-spread function matching of images, pixel binning, and models the stellar light, dust attenuation, dust emission, and emission from a dusty torus heated by an active galactic nucleus simultaneously through the energy-balance approach. With this self-consistent analysis, we present the spatially resolved version of the IRX–βrelation, finding that it is consistent with the relationship from the integrated photometry. We show that the old stellar populations contribute to the dust heating, which causes an overestimation of the star formation rate (SFR) derived from the total ultraviolet and infrared luminosities on kiloparsec scales. With archival high-resolution maps of atomic and molecular gas, we study the radial variation of the properties of the stellar populations (including stellar mass, age, metallicity, and SFR), dust (including dust mass, dust temperature, and abundance of polycyclic aromatic hydrocarbon), and gas, as well as dust-to-stellar mass and dust-to-gas mass ratios. We observe a depletion of the molecular gas mass fraction in the central region of the majority of the galaxies, suggesting that the lack of available fuel is an important factor in suppressing the specific SFR at the center.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Recovering the Star Formation Histories of Recently Quenched Galaxies: The Impact of Model and Prior Choices

Accurate models of the star formation histories (SFHs) of recently quenched galaxies can provide constraints on when and how galaxies shut down their star formation. The recent development of nonparametric SFH models promises the flexibility required to make these measurements. However, model and prior choices significantly affect derived SFHs, particularly for post-starburst galaxies (PSBs), which have sharp changes in their recent SFH. In this paper, we create mock PSBs, then use the Prospector SED fitting software to test how well four different SFH models recover key properties. We find that a two-component parametric model performs well for our simple mock galaxies, but is sensitive to model mismatches. The fixed- and flexible-bin nonparametric models included in Prospector are able to rapidly quench a major burst of star formation, but systematically underestimate the post-burst age by up to 200 Myr. We develop a custom SFH model that allows for additional flexibility in the recent SFH. Our flexible nonparametric model is able to constrain post-burst ages with no significant offset and just ~90 Myr of scatter. Our results suggest that while standard nonparametric models are able to recover first-order quantities of the SFH (mass, SFR, average age), accurately recovering higher-order quantities (burst fraction, quenching time) requires careful consideration of model flexibility. These mock recovery tests are a critical part of future SFH studies. Finally, we show that our new, public SFH model is able to accurately recover the properties of mock star-forming and quiescent galaxies and is suitable for broader use in the SED fitting community. https://github.com/bd-j/prospector

79 ASTRONOMY AND ASTROPHYSICS↗