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At least 1,099 records · Page 61

Quantum simulation of second-quantized Hamiltonians in compact encoding

We describe methods for simulating general second-quantized Hamiltonians using the compact encoding, in which qubit states encode only the occupied modes in physical occupation number basis states. These methods apply to second-quantized Hamiltonians composed of a constant number of interactions, i.e., linear combinations of ladder operator monomials of fixed form. Compact encoding leads to qubit requirements that are optimal up to logarithmic factors. Here, we show how to use sparse Hamiltonian simulation methods for second-quantized Hamiltonians in compact encoding, give explicit implementations for the required oracles, and analyze the methods. We also describe several example applications including the free boson and fermion theories, the φ 4 -theory, and the massive Yukawa model, all in both equal-time and light-front quantization. Our methods provide a general-purpose tool for simulating second-quantized Hamiltonians, with optimal or near-optimal scaling with error and model parameters.

97 MATHEMATICS AND COMPUTING↗

Hermeticity of SiC/SiC composite and monolithic SiC tubes irradiated under radial high-heat flux

Demonstration of hermetic SiC fiber–reinforced SiC matrix composite cladding under normal operating environments has been identified as one of the most critical feasibility issues for accident-tolerant fuel cladding in light-water reactors. This study provides critical experimental data needed for understanding the effects of irradiation on hermeticity. SiC composite and monolithic tubes were neutron-irradiated to 2 displacements per atom with and without a nominal radial heat flux of 0.6 MW/m2 to produce a simulated in-pile stress state for the normal operation of a light-water reactor. The through-thickness temperature gradient under irradiation results in a gradient in swelling, which causes a significant stress buildup. Such irradiation-induced stress was modeled using a commercial finite element analysis code. The radial heat flux–irradiation synergism was experimentally investigated by constructing a special irradiation capsule and evaluating the helium hermeticity of the specimens. The simulated stress state exhibited a near equi-biaxial tensile axial and hoop stress of ~150 MPa at the inner surface of the SiC composite tube. This stress level is potentially beyond the matrix cracking stress. Degradation of hermeticity of the SiC composite tubes was observed after irradiation, indicating irradiation-induced cracking, whereas the irradiated monolithic SiC tubes remained hermetic. In conclusion, the results indicate that loss of hermeticity caused by radiation-induced microcracking is a potential issue for SiC composite cladding, depending on the magnitude of the temperature gradients. Coating the outer surface of the cladding was identified as a mitigation strategy that might overcome the cracking issue.

36 MATERIALS SCIENCE↗

A Ground Testing Program to Verify Lunar Dust-Tolerant Hardware for the Artemis Mission

In preparation for NASA’s Artemis Mission that will return humans to the surface of moon by 2024, an extensive test campaign will be undertaken to understand the effects of lunar dust contamination on equipment. Historically, early Apollo astronauts were affected by lunar dust that entered the cabin after their extravehicular activities, and subsequent missions had various cleaning protocols to reduce the impact of the contamination. The longest stays on the lunar surface were Apollo 15, 16, and 17 (just over three days), so equipment and suits were required to operate reliably for a relatively short duration. The ultimate goal of Artemis is a sustained human presence on the lunar surface, beginning with Artemis 3 which targets a six-and-a-half day surface deployment. This requires the design and testing of dust-tolerant infrastructure. Ground testing with aerosolized lunar dust simulants in a specialized chamber is an inexpensive way to verify the performance of equipment. Chambers equipped with various powder dispersers and analysis instrumentation can explore a variety of realistic scenarios relevant to lunar surface missions, from the interaction of dust with sensitive surfaces such as solar panels, textiles, radiators, and scientific equipment, to the effects of dust as it intrudes into habitable areas. These experiments require careful consideration of the expected mass concentrations, aerosolization methods, and transport properties of dust. Instruments that use light-scattering techniques to measure mass concentrations require calibration against lunar simulants for improved accuracy, and different simulants may have different calibration factors. Test facilities, laboratory setup and test methods for aerosolizing lunar simulant will be described along with relevant aerosol instruments and calibration efforts.

Benjamin J Sumlin↗

Fast Muon Capture Monitoring in Mu2e with the CAPHRI Detector

The Mu2e experiment at Fermilab will search for the charged lepton flavor violating (CLFV) process of a neutrinoless muon-to-electron conversion in the field of an aluminum nucleus. Reaching the experiment’s target sensitivity requires precise normalization of the physics signal through accurate monitoring of the muon capture rate on the stopping target. For this purpose, the Calorimeter Precise High-Resolution Intensity detector (CAPHRI) has been developed. The detector is composed of four LYSO crystals installed in the upstream disk of the Mu2e calorimeter and read out with the standard calorimeter readout. CAPHRI measures the muon capture rate by detecting the characteristic 1.8~MeV gamma emission line of the $^{27}Al(\mu^−, \nu n \gamma) ^{26}Mg$ nuclear reaction. The fast, precise response enables injection-by-injection monitoring of proton beam intensity fluctuations. We report on the commissioning and performance characterization of CAPHRI. The response of each channel is calibrated at two SiPM overvoltages using both the intrinsic self-emission of the LYSO crystals and cosmic ray signals. In parallel, Monte Carlo simulations are used to evaluate the detector acceptance and the expected signal-to-background ratio under realistic running conditions. Preliminary results show a crystal light yield consistent with expectations and a channel inter-calibration at the 2--4% level. Simulation studies indicate that the detector acceptance and background rejection satisfy the requirements for physics operations, with about 1000 detected events per beam injection at a beam power of 1.5~kW. These results demonstrate that CAPHRI is an effective tool for beam monitoring and signal normalization in Mu2e.

Ciccarella, V. [Frascati; U. Rome La Sapienza (mai↗

Summary of Structural Material Modeling Development for the NEAMS Program in Fiscal Year 2020

This report summarizes work performed during Fiscal Year (FY) 2020 at Idaho National Laboratory (INL) for the U.S. Department of Energy?s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled "MS- 20IN050104 - Structural Materials - INL." The Structural Materials and Chemistry Technical Area is a relatively new component of the NEAMS program, and is currently focusing on developing simulation capabilities to support the deployment of nuclear energy in the areas of molten salt reactor chemistry, light water reactor (LWR) structural material degradation, and structural material behavior for advanced reactor applications. INL performed work for to advance capabilities for simulation of structural material behavior in both LWR and advanced reactor applications in the work described here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A simulation analysis of the fate of phytoplankton within the mid-Atlantic bight

A time-dependent, three-dimensional simulation model of wind-induced changes of the circulation field, of light and nutrient regulation of photosynthesis, of vertical mixing as well as algal sinking, and of herbivore grazing stress, is used to analyze the seasonal production, consumption, and transport of the spring bloom within the mid-Atlantic Bight. The particular case (c) of a 58-day period in February-April 1979, simulated primary production, based on both nitrate and recycled nitrogen, with a mean of 0.62 g C sq m/day over the whole model domain, and an export at the shelf-break off Long Island of 2.60 g ch1 sq m/day within the lower third of the water column. About 57% of the carbon fixation was removed by herbivores, with 21% lost as export, either downshelf or offshore to slope waters, after the first 58 days of the spring bloom. Extension of the model for another 22 days of case (c) increased the mean export to 27%, while variation of the model's parameters in 8 other cases led to a range in export from 8% to 38% of the average primary production. Spatial and temporal variations of the simulated albal biomass, left behind in the shelf water column, reproduced chlorophyll fields sensed by satellite, shipboard, and in situ instruments.

Walsh, J. J.↗

Light Curves and Spectra from Kilonova Models [Poster]

White dwarf-neutron star merger simulations show a Ca IR line feature in spectra, pointing to Ca-rich transients as a possible observation (Kaltenborn et al 2024, Gillanders et al 2024). Supernova and new/old kilonova (KN) models have been compared to recent peculiar long gamma-ray burst (GRB) with KN-like signal (Troja et al 2022).

79 ASTRONOMY AND ASTROPHYSICS↗

Deployment of BISON models of fuel restructuring at high burnup and related fission gas behavior in UO 2

This milestone report details the advancements made in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to improve the modeling of fission gas behavior in high burnup UO 2 nuclear fuel in the BISON fuel performance code. As nuclear fuel is pushed to higher burnups, significant microstructural changes occur within the fuel, including the formation of a high burnup structure (HBS) on the pellet rim and a dark zone deeper within the pellet. These regions, characterized by subgrain formation and increased pore densities, have critical implications for fission gas behavior and release, which are not well understood. The modeling capabilities in BISON did not adequately predict these phenomena, leading to an underestimation of fuel restructuring and - potentially - of fission gas release. To address these gaps, this milestone focused on three key objectives: (1) reviewing and assessing Sifgrs's capabilities for low burnup fuel, on which high burnup capabilities rely, (2) validating and expanding HBS fission gas modeling capabilities, including investigating mechanisms for fission gas release from HBS, and (3) expanding Sifgrs to enable modeling of dark zone formation and its effects on fission gas behavior. These objectives were achieved and are described herein. The achievements of this NEAMS milestone are significant for the industry's goal of burnup extension. The improved predictive modeling capabilities for both low- and high-burnup conditions enhance our understanding of fuel performance under both normal operations and transient scenarios. Although goals were reached, future work is necessary to validate these models against experimental data and quantify their accuracy in different conditions. In parallel, mechanistic modeling efforts should continue to extend and refine these capabilities to increase accuracy while reducing reliance on empirical models. This will ensure robust performance across a broader range of conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Light scattering study of highly absorptive, non-fractal, hematite aggregates

In this paper, we present measurements of the scattered light intensity by aerosolized hematite aggregate particles. The measurements were made at a wavelength of 532 nm in the scattering angle range from 0.32° to 157°. Hematite has high values of the real and imaginary parts of the refractive index m = n + iκ = 3 + i0.5 at the studied wavelength. Scanning electron micrographs (SEM) indicated that the particles were aggregates whereas the optical microscope pictures showed that the aerosol had a bimodal distribution with effective mean diameters of roughly 1 and 10 µm. This is consistent with the light scattering results which displayed two Guinier regimes. The aggregates were composed of smaller grains with an approximate size of 200 nm. Ultra Small-Angle X-ray Scattering (USAXS) indicate that the aggregates were uniform and non-fractal. Mie calculations for a sphere equivalent to the aggregate size were compared to the experimentally observed results. The observed results showed an enhanced backscattering, whereas the Mie calculations did not due to the large imaginary part of the refractive index. Hematite aggregates were simulated by assuming they were composed of spherical monomers inside a spherical volume. Then the light scattering was calculated using the T-matrix method for these simulated aggregates. The calculated results show an enhanced backscattering. We present a dimensional analysis to estimate the extent of multiple scattering within the aggregate and find a correlation between the average number of scattering events within the aggregate and the enhancement in the backscattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Piloted Simulation Investigation of a Supersonic Transport Configuration (LaRC.4)

This report contains a description of the test facilities and software utilized during a joint NASA/aerospace industry study of improved control laws and desired inceptor characteristics for a candidate supersonic transport air-craft design. Details concerning the characteristics of the simulation cockpit, image generator and display systems, and motion platform are described. Depictions of the various display formats are included. The test schedule, session log, and flight cards describing the maneuvers performed is included. A brief summary of high-lights of the study is given. Modifications made to the industry-provided simulation model are described. This report is intended to serve as a reference document for industry researchers.

Jackson, E. Bruce↗

Impact of light output on the timing resolution of organic glass scintillator bars in a dual-ended readout configuration

The effectiveness of detector system modeling and validation depends on the quality of characterization performed on the system. For nuclear nonproliferation applications, which require detectors to address complex and variable field conditions, access to accurate system models is essential. This study presents the timing characterization of organic glass scintillator bars used in an imaging system developed at the University of Michigan. 137 Cs and 60 Co gamma-ray sources were used to determine the coincidence time resolution as a function of measured light output for two Compton scatter events between two organic glass scintillator bars. Timing resolution for two events, each with light output ranging from 100 to 1100 keVee were characterized. The resulting data were fit to a parametric function that was validated to agree with experimental results within ±25 ps. Simulations were performed to establish appropriate calibration points for each organic scintillator, thereby ensuring accurate calibration of light output values during analysis. This work successfully characterized the light output dependence of the coincidence timing resolution of a pair of organic glass detectors for use in an imaging system. Depending on the amount of scintillation light output from the events, the full width at half maximum of the measured coincidence time resolution ranged from 653.2 ± 16.1 ps for low light yields, 100 keVee, to 121.0 ± 8.4 ps for higher yields at 1100 keVee. The insights obtained from the timing resolution behavior will allow for accurate simulation capabilities in future security and verification efforts using scatter-based imaging systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Mechanical failure of fresh nuclear grade iron–chromium–aluminum (FeCrAl) cladding under simulated hot zero power reactivity initiated accident conditions

The reactivity initiated accident (RIA) is a postulated accident in light water reactors initiated by a rapid increase in reactivity which causes an increase in fission rate and fuel temperature. One potential mode of fuel system failure during RIA is pellet cladding mechanical interaction (PCMI) due to the rapid thermal expansion of the fuel pellet. Simulated PCMI experiments were performed by rapidly pressurizing iron-chromium-aluminum (FeCrAl) cladding tube samples using a hydraulic modified burst test system, causing the specimens to burst under a biaxial loading path. Deformation and rupture of the specimens were tracked with a telecentric lens and high-speed camera system. Outer surface strains were calculated using digital image correlation (DIC) on speckle patterns painted on the specimens’ outer surfaces. Experiments were conducted at approximately 275 °C, representative of hot zero power RIA conditions. The failure hoop strain was DIC-calculated between approximately 1.8–3.4%, corresponding to quasi-static energy depositions of approximately 110–260 calories per gram UO 2 assuming initial pellet-cladding contact. These conditions are very similar to the proposed energy deposition limit of 150 calories per gram UO 2 for unirradiated zirconium-based cladding in US Nuclear Regulatory Commission (NRC) Draft Regulatory Guide 1327. A very small strain rate dependence was observed in the data, with the magnitude of the failure hoop strain decreasing slightly with increasing strain rate. This observed dependence may be relevant because the FeCrAl cladding strain rate will be approximately 20% higher than in zirconium-based cladding due to the harder neutron spectrum and resultant shorter neutron generation time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Ultrafast spin-nematic and ferroelectric phase transitions induced by femtosecond light pulses

We report, optically induced phase transitions of the manganite Pr 1/3 Ca 2/3 MnO 3 have been simulated by using a model Hamiltonian that captures the dynamics of strongly correlated charge, orbital, lattice, and spin degrees of freedom. Its parameters have been extracted from first-principles calculations. Beyond a critical intensity of a femtosecond light pulse, the material undergoes an ultrafast and nonthermal magnetic phase transition from a noncollinear to collinear antiferromagnetic phase. The light-pulse excites selectively either a spin-nematic or a ferroelectric phase, depending on the light polarization. The behavior can be traced to an optically induced ferromagnetic coupling between Mn trimers, i.e., polarons which are delocalized over three Mn sites. The polarization guides the polymerization of the polaronic crystal into distinct patterns of ferromagnetic chains determining the target phase.

36 MATERIALS SCIENCE↗

Estimating mass-absorption cross-section of ambient black carbon aerosols: theoretical, empirical, and machine learning models

The mass-absorption cross-section of black carbon (MAC BC ) is an essential parameter to link the atmospheric concentration of black carbon (BC) with its radiative forcing. When a direct calculation of MAC BC based on observations of aerosol light absorption and BC mass concentration is impossible, we rely on modeling and simulations to estimate MAC BC , but currently, there is no consensus model that can be relied on for accurate predictions across all atmospheric environments when BC particles have different coating thicknesses. Here, we applied five MAC BC prediction models (including three light scattering theories, an empirical model based on observations of particle mass concentrations, and a machine learning model developed in our previous work) to aerosols from three Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) field campaigns. While many studies have found that increasing the complexity of the models helps to constrain biases of the estimated MAC BC , our effort is to evaluate the models based on the criteria of simplicity and accuracy. We find that our machine learning model (support vector machine for regression, SVM) generally performs well across all DOE ARM field campaign data, while the accuracy of core-shell Mie theory depends on the bias correction algorithm applied to filter-based light absorption data. Generally, the empirical model for internally-mixed particles that we considered tends to over-predict MAC BC , while Mie theory for externally-mixed particles tends to under-predict MAC BC . An examination of the influence of coating material on BC cores suggests that the performance of our current SVM model is degraded when the BC is thickly-coated (e.g., it has undergone aging and mixing with other materials in the atmosphere).

54 ENVIRONMENTAL SCIENCES↗

How to design a zero-emissions vehicle mandate? Simulating impacts on sales, GHG emissions and cost-effectiveness using the AUtomaker-Consumer Model (AUM)

We report although numerous studies investigate the impacts of policy on zero-emissions vehicle (ZEV) sales, few address the impacts of a ZEV sales mandate and its particular design features. We use the AUtomaker-consumer Model (AUM) to simulate varying designs of a ZEV mandate in Canada's light-duty vehicle sector, requiring 30% ZEV sales by 2030. Design features include: different penalties for non-compliance, different allocations of credits per ZEV type, and the allowance of banking credits across years. For each policy design, we consider impacts on ZEV adoption, GHG emissions, consumer surplus, automaker profits, and overall policy cost-effectiveness. Results demonstrate trade-offs among the policy designs. Generally, ZEV mandate designs that are more effective at increasing ZEV adoption and decreasing GHG emissions also induce larger reductions in consumer surplus and automaker profits. To achieve the ZEV sales goal, simulations show that a higher non-compliance penalty (CDN$ 10k per credit) is needed. ZEV adoption and GHG reductions are also improved by a “One credit per ZEV” scheme, rather than a “California-style” scheme that gives multiple credits per battery-electric vehicle. Further, allowing automakers to bank credits softens the policy impact on profit and increases automaker compliance in initial years. Across these different design combinations, we find that the most cost-effective design ($CDN/tonne mitigated, including consumer surplus and automaker profits impacts) utilizes a $10k non-compliance penalty and “One credit per ZEV” system that allows banking. Our analysis demonstrates the importance of various ZEV mandate design features, and the complex trade-offs involved among various policy goals.

54 ENVIRONMENTAL SCIENCES↗

CFD-DEM Modeling of Autothermal Pyrolysis of Corn Stover with a Coupled Particle- and Reactor-Scale Framework

Autothermal operation of fast pyrolysis is an efficient process-intensification technique wherein exothermic oxidation reactions are used to overcome the heat-transfer bottleneck of conventional pyrolysis. The development of accurate, reliable modeling toolsets is imperative to generating a deeper understanding of biomass autothermal pyrolysis systems to support scale-up and industrial deployment. This modeling effort describes the development of single-particle and reactor models which incorporate detailed reaction schemes and simultaneous exothermic oxidation reactions. The particle-scale model was parameterized for corn stover feedstock with particle morphology, density, ash content, and biopolymer composition, all of which impact the emergent conversion characteristics during pyrolysis. Results were then used to parameterize a reactor-scale autothermal pyrolysis model, which was developed using a coarse-grained computational fluid dynamic-discrete element method. The simulation results compared well with experimental results, with the predicted bio-oil, light gas, and biochar yield within 3.0 wt% of the experimental yields. Further analyses were performed to test the influence of equivalence ratio, biomass injection position, and particle size distribution on autothermal pyrolysis. The analysis of the physio-chemical properties of the fluid and solid phase inside the reactor and at the reactor outlet help reveal important process interactions of autothermal pyrolysis.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

Effects of Improved Simulation of Precipitation on Evapotranspiration and Its Partitioning Over Land

Evapotranspiration (ET) is a key component of the global hydrological cycle, which is strongly modulated by the occurrence of different rainfall intensities. Global climate models (GCMs) commonly suffer from “too much light rain” and a negative bias in the ratio of transpiration (T) to ET (T/ET). It is unclear whether these biases are related. Here, in this work, we show that with the improved simulation of probability density functions of rainfall intensity by suppressing light-rain occurrence using a stochastic convection parameterization in the NCAR CESM1.2, the canopy T increases in tropical forests while evaporation from canopy interception and bare soil decreases. The simulated T/ET is increased by 2.5% globally and up to 8% regionally, primarily attributable to reduced fraction of wet leaves due to less frequent light rain despite its weak intensity. These results imply that excessive light rain is an important cause of the negative T/ET bias in GCMs.

54 ENVIRONMENTAL SCIENCES↗

Validation of Thermal Scattering Laws for Light Water at Elevated Temperatures with Diffusion Experiments

Light water is the most important neutron moderator in many reactor applications. Thermal neutron scattering kernels for H bound in H 2 O are represented by ENDF-format thermal scattering laws (TSLs) evaluated at discrete temperatures T . Nuclear data evaluations are conventionally validated utilizing a combination of critical benchmarks and experimental cross section data. Existing public critical benchmarks may be inadequate for testing water TSLs over the full range of T of interest in reactor applications, and experimental thermal scattering cross section data for water is sparse at elevated T . In this work, MC21 is used to simulate the decay of the equilibrium thermal neutron flux in light-water spheres of several radii. The fundamental-mode time eigenvalue $\mathcal{a}$ is calculated at 22 °C and 227 °C (at saturation pressure) for each sphere using three different H-H 2 O TSLs. Fitting $\mathcal{a}$ to a polynomial function of geometric buckling allows calculation of the thermal neutron diffusion length L . Extrapolation lengths are treated as a function of the transport mean free path and geometry. Experimental L data from 25 publications at 49 temperatures (from 10 °C to 295 °C), computed by several different time-dependent and space-dependent decay methods, is used to develop an empirical fit of L vs. T . The MC21-calculated L for the TSLs tested are within ±1% of the predicted values at 22 °C and 227 °C. This validation approach, which may be repeated at arbitrary T , constitutes an integral benchmark specific to and characterizing the detailed physics of the thermal scattering kernel applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗