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DOE OSTI2022

Disentangling the role of bond lengths and orbital symmetries in controlling $T_c$ of optimally doped YBa 2 Cu 3 O 7

Optimally doped YBa 2 Cu 3 O 7 (YBCO) has a high critical temperature, at 92 K. It is largely believed that Cooper pairs form in YBCO and other cuprates because of spin fluctuations, but the issue and the detailed mechanism are far from settled. In the present work, we employ a state-of-the-art first-principles ability to compute both the low- and high-energy spin fluctuations in optimally doped YBCO. We benchmark our results against recent inelastic neutron scattering and resonant inelastic x-ray scattering measurements. Further, we use strain as an external parameter to modulate the spin fluctuations and superconductivity. We disentangle the roles of barium-apical oxygen hybridization, interlayer coupling, and orbital symmetries by applying an idealized strain, and also a strain with a fully relaxed structure. We show that shortening the distance between Cu layers is conducive to enhanced Fermi surface nesting, which increases spin fluctuations and drives up $T_c$. However, when the structure is fully relaxed, electrons flow to the $d_{z^2}$ orbital as a consequence of a shortened Ba-O bond, which is detrimental for superconductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

The three-dimensional morphology of growing dendrites

The processes controlling the morphology of dendrites have been of great interest to a wide range of communities, since they are examples of an out-of-equilibrium pattern forming system, there is a clear connection with battery failure processes, and their morphology sets the properties of many metallic alloys. We determine the three-dimensional morphology of free growing metallic dendrites using a novel X-ray tomographic technique that improves the temporal resolution by more than an order of magnitude compared to conventional techniques. These measurements show that the growth morphology of metallic dendrites is surprisingly different from that seen in model systems, the morphology is not self-similar with distance back from the tip, and that this morphology can have an unexpectedly strong influence on solute segregation in castings. These experiments also provide benchmark data that can be used to validate simulations of free dendritic growth.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Iterative quantum optimization of spin glass problems with rapidly oscillating transverse fields

In this work, we introduce a new iterative quantum algorithm, called Iterative Symphonic Tunneling for Satisfiability problems (IST-SAT), which solves quantum spin glass optimization problems using high-frequency oscillating transverse fields. IST-SAT operates as a sequence of iterations, in which bitstrings returned from one iteration are used to set spin-dependent phases in oscillating transverse fields in the next iteration. Over several iterations, the novel mechanism of the algorithm steers the system toward the problem ground state. We benchmark IST-SAT on sets of hard MAX-3-XORSAT problem instances with exact state vector simulation, and report polynomial speedups over Trotterized adiabatic quantum computation and the best known semi-greedy classical algorithm. When IST-SAT is seeded with a sufficiently good initial approximation, the algorithm converges to exact solution(s) in a polynomial number of iterations. Our numerical results identify a critical Hamming radius, or quality of initial approximation, where the time-to-solution crosses from exponential to polynomial scaling in problem size. This work proposes IST-SAT a new quantum algorithm, which improves upon solutions obtained from initial classical or quantum optimization algorithms. The steering mechanism we introduce through IST-SAT presents a new path toward achieving quantum advantage in optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

Ambient Monitoring for Sinclair and Dyes Inlets, Puget Sound, Washington: Chemical Analyses for 2012 Regional Mussel Watch

Under the Project ENVVEST Final Project Agreement, the Puget Sound Naval Shipyard & Intermediate Maintenance Facility (PSNS&IMF), Environmental Protection Agency (EPA), Washington State Department of Ecology (Ecology), and local stakeholders have worked collaboratively to improve the environmental quality of Sinclair and Dyes Inlets. A regional mussel monitoring program began in 2010 to assess the status and trend of ecological resources, assess the effectiveness of cleanup and pollution control measures, and determine if discharges from all sources are protective of beneficial uses including aquatic life. The program collected indigenous mussels to represent a time-integrated measure of bioavailable metals and organic chemicals present in the water column. This document supplements the 2010 indigenous mussel data with 2012 data to provide two years of data on the chemical residue of mussels present in the inter-tidal regions of Sinclair Inlet, Dyes Inlet, Port Orchard Passage, Rich Passage, Agate Passage, Liberty Bay, and Keyport Lagoon. The 2012 data set added one station at PSNS&IMF and one market samples from Penn Cove. Indigenous mussels were collected from a small boat and/or from along the shoreline, measured, composited, and analyzed for percent lipids, percent moisture, stable isotopes of carbon and nitrogen, and a suite of trace metals and organic contaminants. The trace metals included silver (Ag), arsenic (As), cadmium (Cd), copper (Cu), mercury (Hg), lead (Pb), and zinc (Zn). The organic contaminants included the list of NOAA Status and Trends 20 polychlorinated biphenyls (PCB) congeners and suite of parent and methylated polycyclic aromatic hydrocarbons (PAHs). The average lengths between the 2010 and 2012 data were generally less than 30% relative percent difference (RPD). Generally, the metals concentrations were lower in 2012 than 2010 with some notable exceptions in Sinclair Inlet and Rich Passage where increases in Ag, Hg, Pb, Cu, and Zn exceeded an RPD of 50% between years. However, they did not exceed the bioaccumulation critical values or the critical body residues corresponding to the no observed effect dose (NOED) and the lowest observed effect dose (LOED) with one exception. The Cd concentrations exceeded the NOED and LOED for the Manchester Lab Pier and the Pike Place Market samples. For the PAHs and PCB, the 2012 data were generally lower than 2010 and some cases significantly lower for PAHs and none of the available invertebrate benchmarks were exceeded.

Brandenberger, Jill M.↗

DOE OSTI2014

IN-CORE FLUX SENSOR EVALUATIONS AT THE ATR CRITICAL FACILITY.

As part of an Idaho State University (ISU)–led Advanced Test Reactor (ATR) National Scientific User Facility (NSUF) collaborative project that includes Idaho National Laboratory (INL) and the French Alternative Energies and Atomic Energy Commission (CEA), flux detector evaluations were completed to compare their accuracy, response time, and longduration performance. Special fixturing, developed by INL, allows real-time flux detectors to be inserted into various Advanced Test Reactor Critical Facility (ATRC) core positions to perform lobe power measurements, axial flux profile measurements, and detector crosscalibrations. Detectors initially evaluated in this program included miniature fission chambers, specialized self-powered neutron detectors (SPNDs), and specially developed commercial SPNDs. Results from this program provide important insights related to flux detector accuracy and resolution for subsequent ATR and CEA experiments and yield new flux data required for benchmarking models in the ATR Life Extension Program (LEP) Modeling Update Project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Assessment of Pre-Irradiation SiC CMC Joint Performance in Representative Cladding Geometries

Silicon carbide fiber reinforced, silicon carbide matrix composites (SiC-SiC) offer strength at high temperatures, corrosion resistance, and stability during irradiation, and are being developed by General Atomics as cladding for accident tolerant fuel (ATF) applications and advanced reactor concepts. Advanced joining techniques capable of withstanding harsh reactor environments are key to enable GA’s SiGAtm SiC-SiC composite. The objective of this work is to obtain joint-specific material properties for assemblies in representative planar and cladding geometries that will allow for the generation of a material properties database and more accurate simulation of SiC joint behavior across arange of temperatures and irradiation conditions. To support this, three different joint formulations are being assessed for mechanical and thermal performance pre and post irradiation in the High Flux Isotope Reactor (HIFR) at ORNL. GA has previously identified its hybrid SiC (HSiC) joint as the most promising and best suited joining approach for cladding applications [1]. Additionally, oxide and transeutectic phase (TEP) joints are being investigated to make the material property database more comprehensive as these joints have previously shown strength resilience under irradiation in planar geometries [2]. The thermal and mechanical data obtained in this work will address vital knowledge gaps, enabling more accurate modeling of joints in SiC-based components for accelerated material qualification.The scope of work presented here focuses on the mechanical and thermal performance of the joint material prior to irradiation in HFIR. Endplug push-out (EPPO) testing to determine joint strength in tube geometries, and shear strength testing for planar geometries have provided a benchmark for pre-irradiation mechanical performance. These results show that all three selected joint methodologies result in cladding joints capable of withstanding the expected joint stresses in a LWR reactor environment [3]. This has been accompanied by He leak testing of the joint regions on tube specimens to assess the suitability of each joint methodology for cladding applications. Here, only the HSiC formulation consistently met critical leak rate requirements suggesting that other joining strategies require additional development. Finally, pre-irradiation thermal testing has been completed to establish a baseline for comparison after irradiation. Subsequent irradiation of these joints types in HFIR will provide further detail on joint material properties and their appropriateness for nuclear applications.

Gonderman, Sean↗

DOE OSTI2020

Identifying Dense NiSe 2 /CoSe 2 Heterointerfaces Coupled with Surface High-Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe 2 /CoSe 2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni$^{2+}$ can be more easily activated than Co$^{2+}$) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structure refinement and anisotropic atomic displacement parameters of 1M Illite: Rietveld and pair distribution function analysis using synchrotron X-ray radiation

Illite, a widespread clay mineral, plays a pivotal role in geological processes, notably as an indicator in diagenetic and hydrothermal alteration environments, and possesses significant industrial relevance in applications including ceramics, construction and catalysis. However, challenges including its nanoscale crystallinity, structural disorder and frequent interstratification with other clay minerals have hindered detailed structural characterization using conventional X-ray diffraction (XRD) techniques. This study employs integrated synchrotron XRD and pair distribution function (PDF) analysis to elucidate the crystal structure of the 1M illite polytype, yielding the first determination of its anisotropic atomic displacement parameters (U aniso ). TheseU aniso parameters provide critical insights into atomic dynamics and static disorder within the structure, enabling a more refined understanding of structure–property relationships. This integrated approach, combining synchrotron XRD, Rietveld refinement and PDF analysis, yields a comprehensive structural characterization, capturing both average crystallographic and local atomic arrangements. Considering illite's widespread geological occurrence and industrial importance, this high-precision structural dataset, especially the determinedU aniso values, provides a crucial benchmark for future modeling and simulation efforts targeting accurate prediction of its physicochemical behavior.

Chemistry↗

NASA NTRS1993

An experimental study of characteristic combustion-driven flows for CFD validation

The application of laser-based diagnostic techniques has become commonplace to a wide variety of combustion problems. New insights into combustion phenomena at a level previously unattainable has been made possible by non-intrusive measurements of velocity, temperature, and species. However, due to the adverse conditions which exist inside rocket engines, relatively few studies have addressed these combustion environments. The high pressure, high speed, combusting environment in a rocket engine prohibits the application of several measurement techniques. However, in the rocket community, there is a critical need for rocket flow field data to validate computational fluid dynamic (CFD) codes. Currently at Penn State, there is an effort to obtain flowfield measurements inside a rocket engine. Velocity measurements have been made inside the combustion chamber of a uni-element (shear coaxial injector) optically accessible rocket chamber at several axial locations downstream of the injector. These measurements, combined with future measurements, will provide benchmark data for CFD code validation.

Pal, S.↗

DOE OSTI2018

Numerical Simulation Applications in the Design of EGS Collab Experiment 1

The United States Department of Energy, Geothermal Technologies Office (GTO) is funding a collaborative investigation of enhanced geothermal systems (EGS) processes at the meso-scale. This study, referred to as the EGS Collab project, is a unique opportunity for scientists and engineers to investigate the creation of fracture networks and circulation of fluids across those networks under in-situ stress conditions. The EGS Collab project is envisioned to comprise three experiments and the site for the first experiment is on the 4850 Level (4,850 feet below ground surface) in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility, located at the former Homestake Gold Mine, in Lead, South Dakota. Principal objectives of the project are to develop a number of intermediate-scale field sites and to conduct well-controlled in situ experiments focused on rock fracture behavior and permeability enhancement. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO's flagship EGS research effort. As noted, outcomes from the EGS Collab project experiments will serve as benchmarks for computer code verification, but numerical simulation additionally plays an essential role in designing these meso-scale experiments. This paper describes specific numerical simulations supporting the design of Experiment 1, a field test involving hydraulic stimulation of two fractures from notched sections of the injection borehole and fluid circulation between sub-horizontal injection and production boreholes in each fracture individually and collectively, including the circulation of chilled water. Whereas the mine drift allows for accurate and close placement of monitoring instrumentation to the developed fractures, active ventilation in the drift cooled the rock mass within the experimental volume. Numerical simulations were executed to predict seismic events and magnitudes during stimulation, initial fracture orientations for smooth horizontal wellbores, pressure requirements for fracture initiation from notched wellbores, fracture propagation during stimulation between the injection and production boreholes, tracer travel times between the injection and production boreholes, produced fluid temperatures with chilled water injections, pressure limits on fluid circulation to avoid fracture growth, temperature environment surrounding the 4850 Level drift, and fracture propagation within a stress field altered by drift excavation, ventilation cooling, and dewatering.

15 GEOTHERMAL ENERGY↗

DOE OSTI2019

The Necessity for Iteration in the Application of Numerical Simulation to EGS: Examples from the EGS Collab Test Bed 1

The United States Department of Energy, Geothermal Technologies Office (GTO) is funding a collaborative investigation of enhanced geothermal systems (EGS) processes at the meso-scale. This study, referred to as the EGS Collab project, is a unique opportunity for scientists and engineers to investigate the creation of fracture networks and circulation of fluids across those networks under in-situ stress conditions. The EGS Collab project is envisioned to comprise three experiments and the site for the first experiment is on the 4850 Level in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility, located at the former Homestake Gold Mine, in Lead, South Dakota. Principal objectives of the project are to develop a number of intermediate-scale field sites and to conduct well-controlled in situ experiments focused on rock fracture behavior and permeability enhancement. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO's flagship EGS research effort. As noted, outcomes from the EGS Collab project experiments will serve as benchmarks for computer code verification, but numerical simulation additionally plays an essential role in designing these meso-scale experiments. This paper reviews specific numerical simulations supporting the design of experiments within Test Bed 1, a volume of phyllite rock under in-situ stress conditions off the western side of the West Access Drift on the 4850 Level, near Governor's Corner. Numerical simulations were executed prior to the start of hydraulic stimulation activities within Test Bed 1 following standard practices, using best estimates of principal stress conditions, thermal conditions, and the rock petrophysical properties, including geomechanical properties. These simulations indicated notching of the borehole would promote the initiation of transverse fractures, seismic magnitudes during the hydraulic stimulation would be below 0.1 magnitude on the Richter scale, a rock thermal conductivity of 5.0 W/m K yielded agreement with kISMET borehole temperature logs, back pressure on the production borehole would increase circulation across the test bed, and the production borehole would serve to halt propagation of the hydraulic fracture to the drift. Pre-existing natural fractures, heterogeneities in the rock properties, monitoring boreholes, and overlooked mine elements have prompted a second look at numerically modeling stimulation, fluid circulation, tracer migration, and thermal breakthrough. Numerical simulation is an invaluable tool for providing insight and understanding to complex physical processes. The success of simulations, however, often depends on including all of the salient features of the system in the founding conceptual model. This paper takes a retrospective look at examples where the conceptual model and simulation was sufficient to provide accurate forecasts and those where elements were missing, necessitating rethinking of the simulation.

15 GEOTHERMAL ENERGY↗

DOE OSTI2019

The Necessity for Iteration in the Application of Numerical Simulation to EGS: Examples from the EGS Collab Test Bed 1

The United States Department of Energy, Geothermal Technologies Office (GTO) is funding a collaborative investigation of enhanced geothermal systems (EGS) processes at the meso-scale. This study, referred to as the EGS Collab project, is a unique opportunity for scientists and engineers to investigate the creation of fracture networks and circulation of fluids across those networks under in-situ stress conditions. The EGS Collab project is envisioned to comprise three experiments and the site for the first experiment is on the 4850 Level in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility, located at the former Homestake Gold Mine, in Lead, South Dakota. Principal objectives of the project are to develop a number of intermediate-scale field sites and to conduct well-controlled in situ experiments focused on rock fracture behavior and permeability enhancement. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. As noted, outcomes from the EGS Collab project experiments will serve as benchmarks for computer code verification, but numerical simulation additionally plays an essential role in designing these meso-scale experiments. This paper reviews specific numerical simulations supporting the design of experiments within Test Bed 1, a volume of phyllite rock under in-situ stress conditions off the western side of the West Access Drift on the 4850 Level, near Governor’s Corner. Numerical simulations were executed prior to the start of hydraulic stimulation activities within Test Bed 1 following standard practices, using best estimates of principal stress conditions, thermal conditions, and the rock petrophysical properties, including geomechanical properties. These simulations indicated notching of the borehole would promote the initiation of transverse fractures, seismic magnitudes during the hydraulic stimulation would be below 0.1 magnitude on the Richter scale, a rock thermal conductivity of 5.0 W/m K yielded agreement with kISMET borehole temperature logs, back pressure on the production borehole would increase circulation across the test bed, and the production borehole would serve to halt propagation of the hydraulic fracture to the drift. Pre-existing natural fractures, heterogeneities in the rock properties, monitoring boreholes, and overlooked mine elements have prompted a second look at numerically modeling stimulation, fluid circulation, tracer migration, and thermal breakthrough. Numerical simulation is an invaluable tool for providing insight and understanding to complex physical processes. The success of simulations, however, often depends on including all of the salient features of the system in the founding conceptual model. This paper takes a retrospective look at examples where the conceptual model and simulation was sufficient to provide accurate forecasts and those where elements were missing, necessitating rethinking of the simulation.

numerical simulation, EGS Collab, enhanced geother↗

DOE OSTI2018

Numerical Simulation Applications in the Design of EGS Collab Experiment 1

The United States Department of Energy, Geothermal Technologies Office (GTO) is funding a collaborative investigation of enhanced geothermal systems (EGS) processes at the meso-scale. This study, referred to as the EGS Collab project, is a unique opportunity for scientists and engineers to investigate the creation of fracture networks and circulation of fluids across those networks under in-situ stress conditions. The EGS Collab project is envisioned to comprise three experiments and the site for the first experiment is on the 4850 Level in phyllite of the Precambrian Poorman formation, at the Sanford Underground Research Facility, located at the former Homestake Gold Mine, in Lead, South Dakota. Principal objectives of the project are to develop a number of intermediate-scale field sites and to conduct well-controlled in situ experiments focused on rock fracture behavior and permeability enhancement. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. As noted, outcomes from the EGS Collab project experiments will serve as benchmarks for computer code verification, but numerical simulation additionally plays an essential role in designing these meso-scale experiments. This paper describes specific numerical simulations supporting the design of Experiment 1, a field test involving hydraulic stimulation of two fractures from notched sections of the injection borehole and fluid circulation between sub-horizontal injection and production boreholes in each fracture individually and collectively, including the circulation of chilled water. Whereas the mine drift allows for accurate and close placement of monitoring instrumentation to the developed fractures, active ventilation in the drift cooled the rock mass within the experimental volume. Numerical simulations were executed to predict seismic events and magnitudes during stimulation, initial fracture orientations for smooth horizontal wellbores, pressure requirements for fracture initiation from notched wellbores, fracture propagation during stimulation between the injection and production boreholes, tracer travel times between the injection and production boreholes, and produced fluid temperatures with chilled water injections, and pressure limits on fluid circulation to avoid fracture growth.

Numerical Simulation, EGS Collab, EGS, Sanford Und↗

DOE OSTI2017

The Role of Numerical Simulation in the Design of Stimulation and Circulation Experiments for the EGS Collab Project

Numerical Simulation, EGS Collab, EGS, Sanford Und↗

DOE OSTI2022

Estimating List-Mode Data Sensitivities to Nuclear Data with MCNP6

Nuclear data are a vital component of predictive simulations used in applications like experiment design, stockpile stewardship, nuclear nonproliferation/safeguards, health physics, and criticality safety. A singular simulation requires the coalescence of different areas of nuclear data such as cross sections, angular distributions, and energy distributions of emitted neutrons for different materials and energy ranges. Improving nuclear data and thus reducing the uncertainty in simulated parameters could enable smaller, better-informed safety factors and ultimately reduce operational and procedural costs. There is a constant effort to garner a better understanding of the physical quantities represented by nuclear data through experiments. Integral experiment benchmarks use simulated and measured results to validate current nuclear data values. In the past, benchmarks primarily focused on the effective multiplication factor (k eff ); however, this limited scope has caused compensating errors and areas of nuclear data that lack validation. Compensating errors are inaccuracies in nuclear data that are obfuscated by cancellation when observing integrated values such as k eff . Diverse integral benchmark experiments that look for quantities of interest other than k eff and include multiple responses minimize the possibility of compensating errors and provides validation to areas of nuclear data previously lacking experimental validation. Benchmark experiments can be optimized during the design process to be highly dependent on specific areas of nuclear data. The dependence of a response in an experiment to a specific area/type of nuclear data is defined as sensitivity. A larger sensitivity means that nuclear data uncertainties will play a larger role in the response(s) resulting in larger bias. Currently, the sensitivity capabilities of the Monte Carlo N-Particle (MCNP ®1 ) transport code are limited to responses of k eff and tallied values (e.g., flux, surface current). As a part of the EUCLID project, this work explores estimating list-mode nuclear data sensitivities that can be used to design experiments aimed to constrain and reduce compensating errors in nuclear data by focusing on responses other than k eff . Tallied values are ideal quantities that are estimated with detectors during experiments. List-mode data (a list of neutron collection times) are the direct output of detector systems in subcritical neutron noise experiments. Expanding MCNP sensitivity capabilities to include the sensitivity of responses estimated from list-mode data, such as the prompt neutron decay constant (α) and multiplicity estimates (S and D), enables more direct comparison of simulated and measured experimental quantities. Additionally, deterministic tools such as SENSMG are capable of obtaining sensitivities to a wide variety of responses; however, these tools cannot handle complex geometries due to the assumptions made in discretizing the phase-space variables of the Boltzman transport equation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Neutron Pulsed Die-Away Experiments at LLNL [Slides]

This presentation discusses why PNDA is ideal for TSL validations as it does not require fissile material, it has very simple target shapes and compositions, it is only sensitive to absorption and scattering of target medium, and that well conducted experiments have uncertainties of 0.1% - 0.5%. The presentation concludes by examining PNDA’s advantages and its role in nuclear data validations as it offers a cost-effective experiment for an integral benchmark, it provides the ability to focus on specific cross section data validation including thermal neutron absorption and thermal scattering laws, and the low experimental uncertainty makes it an excellent benchmark candidate. Additionally, it is easily tunable and can facilitate temperature dependent cross section validation by cooling or heating up targets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Investigation of the approach used in the unresolved resonance region

The typical practice used in Monte Carlo neutron transport codes in the unresolved resonance region (URR) is to take advantage of the probability table (PT) approach. Cross sections are sampled from PTs and used as needed, along with generated average cross sections. The PTs are generated based on cross-section calculations performed using the single-level Breit–Wigner approximation. Although the approach used in the URR seems plausible, a detailed examination was needed to understand the benchmark results obtained using specific tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2015

Completing the Feedback Loop: The Impact of Chlorophyll Data Assimilation on the Ocean State

In anticipation of the integration of a full biochemical model into the next generation GMAO coupled system, an intermediate solution has been implemented to estimate the penetration depth (1Kd_PAR) of ocean radiation based on the chlorophyll concentration. The chlorophyll is modeled as a tracer with sources-sinks coming from the assimilation of MODIS chlorophyll data. Two experiments were conducted with the coupled ocean-atmosphere model. In the first, climatological values of Kpar were used. In the second, retrieved daily chlorophyll concentrations were assimilated and Kd_PAR was derived according to Morel et al (2007). No other data was assimilated to isolate the effects of the time-evolving chlorophyll field. The daily MODIS Kd_PAR product was used to validate the skill of the penetration depth estimation and the MERRA-OCEAN re-analysis was used as a benchmark to study the sensitivity of the upper ocean heat content and vertical temperature distribution to the chlorophyll input. In the experiment with daily chlorophyll data assimilation, the penetration depth was estimated more accurately, especially in the tropics. As a result, the temperature bias of the model was reduced. A notably robust albeit small (2-5 percent) improvement was found across the equatorial Pacific ocean, which is a critical region for seasonal to inter-annual prediction.

MERRA-OCEAN↗