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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling and Simulation of Fuel Burnup in Pebble Bed Reactors

Modeling and simulation of fuel burnup plays important roles in reactor design, operation, safety, and security as well as nuclear material control and accounting (MC&A) [1]. This task is uniquely challenging for pebble bed reactors (PBR) because the pebbles are continuously added and recycled into the reactor core, and their paths through the core are random. To address this problem, we present two simulation models in this paper. Brookhaven National Laboratory (BNL) developed a simple lattice model of a PBR in Serpent software to generate used pebble isotopic concentrations. The benefit of using Serpent software in this specific application is that it helps streamline the data generation process without having to use too many independent software codes in combination to achieve a simple task. For example, transport, burnup and zero power decay can be implemented in a single pass. Three-dimensional core models were developed using Serpent to simulate the burnup process of 5 subject pebbles starting from fresh till they reach nearly target burnup, with each pebble placed in one of the five artificially designated radial channels to capture the changing neutron spectra along the core radius. Equilibrium isotopic concentrations were assumed in all other pebbles in the core. To provide a verification for the Serpent isotope transmutation and decay results, Oak Ridge National Laboratory (ORNL) performed simple SCALE/ORIGEN calculations using the average neutron spectra calculated by Serpent for each of the 5 pebbles. The 252-group neutron spectra from Serpent were then used by ORIGEN to produce the one-group library for depletion and decay calculations. The isotopic concentrations of a few nuclides of interest and neutron and gamma source terms produced from the ORIGEN calculations were compared with the ones from the Serpent calculations. The model simulated in this work was based on the Pebble Bed Modular Reactor (PBMR)-400 design because many data needed for the simulation such as core power profiles, fuel and reflector temperatures, and equilibrium core composition are publicly available. In this paper, we will compare the results between these two approaches and benchmark the results against a set of well-established simulation results for PBMR-400.

Dim, Odera↗
DOE OSTI2023

Modeling and Simulation of Fuel Burnup in Pebble Bed Reactors

Modeling and simulation of fuel burnup plays important roles in reactor design, operation, safety, and security as well as nuclear material control and accounting (MC&A) [1]. This task is uniquely challenging for pebble bed reactors (PBR) because the pebbles are continuously added and recycled into the reactor core, and their paths through the core are random. To address this problem, we present two simulation models in this paper. Brookhaven National Laboratory (BNL) developed a simple lattice model of a PBR in Serpent software to generate used pebble isotopic concentrations. The benefit of using Serpent software in this specific application is that it helps streamline the data generation process without having to use too many independent software codes in combination to achieve a simple task. For example, transport, burnup and zero power decay can be implemented in a single pass. Three-dimensional core models were developed using Serpent to simulate the burnup process of five subject pebbles starting from fresh till they reach nearly target burnup, with each pebble placed in one of the five artificially designated radial channels to capture the changing neutron spectra along the core radius. Equilibrium isotopic concentrations were assumed in all other pebbles in the core. To provide a verification for the Serpent isotope transmutation and decay results, Oak Ridge National Laboratory (ORNL) performed simple SCALE/ORIGEN calculations using the average neutron spectra calculated by Serpent for each of the five pebbles. The 252-group neutron spectra from Serpent were then used by ORIGEN to produce the one-group library for depletion and decay calculations. The isotopic concentrations of a few nuclides of interest and neutron and gamma source terms produced from the ORIGEN calculations were compared with the ones from the Serpent calculations. The model simulated in this work was based on the Pebble Bed Modular Reactor (PBMR)-400 design because many data needed for the simulation such as core power profiles, fuel and reflector temperatures, and equilibrium core composition are publicly available. In this paper, we will compare the results between these two approaches and benchmark the results against a set of well-established simulation results for PBMR-400.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Assessing climate-change-induced flood risk in the Conasauga River watershed: an application of ensemble hydrodynamic inundation modeling

Abstract. This study evaluates the impact of potential future climate change on flood regimes, floodplain protection, and electricity infrastructures across the Conasauga River watershed in the southeastern United States through ensemble hydrodynamic inundation modeling. The ensemble streamflow scenarios were simulated by the Distributed Hydrology Soil Vegetation Model (DHSVM) driven by (1) 1981–2012 Daymet meteorological observations and (2) 11 sets of downscaled global climate models (GCMs) during the 1966–2005 historical and 2011–2050 future periods. Surface inundation was simulated using a GPU-accelerated Two-dimensional Runoff Inundation Toolkit for Operational Needs (TRITON) hydrodynamic model. A total of 9 out of the 11 GCMs exhibit an increase in the mean ensemble flood inundation areas. Moreover, at the 1 % annual exceedance probability level, the flood inundation frequency curves indicate a ∼ 16 km2 increase in floodplain area. The assessment also shows that even after flood-proofing, four of the substations could still be affected in the projected future period. The increase in floodplain area and substation vulnerability highlights the need to account for climate change in floodplain management. Overall, this study provides a proof-of-concept demonstration of how the computationally intensive hydrodynamic inundation modeling can be used to enhance flood frequency maps and vulnerability assessment under the changing climatic conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Physics-Informed Generative Adversarial Networks for Stochastic Differential Equations

We developed a new class of physics-informed generative adversarial networks (PI-GANs) to solve forward, inverse, and mixed stochastic problems in a unified manner based on a limited number of scattered measurements. Unlike standard GANs relying solely on data for training, here we encoded into the architecture of GANs the governing physical laws in the form of stochastic differential equations (SDEs) using automatic differentiation. In particular, we applied Wasserstein GANs with gradient penalty (WGAN-GP) for its enhanced stability compared to vanilla GANs. We first tested WGAN-GP in approximating Gaussian processes of different correlation lengths based on data realizations collected from simultaneous reads at sparsely placed sensors. We obtained good approximation of the generated stochastic processes to the target ones even if there is a mismatch between the input noise dimensionality and the effective dimensionality of the target stochastic processes. We also studied the overfitting issue for both the discriminator and the generator, and we found that overfitting occurs also in the generator in addition to the discriminator as previously reported. Subsequently, we considered the solution of elliptic SDEs requiring approximations of three stochastic processes, namely the solution, the forcing, and the diffusion coefficient. Here again, we assumed data collected from simultaneous reads at a limited number of sensors for the multiple stochastic processes. Furthermore, three generators were used for the PI-GANs: two of them were feed forward deep neural networks (DNNs), while the other one was the neural network induced by the SDE. For the case where we have one group of data, we employed one feed forward DNN as the discriminator, while for the case of multiple groups of data we employed multiple discriminators in PI-GANs. We solved forward, inverse, and mixed problems without changing the framework of PI-GANs, obtaining both the means and the standard deviations of the stochastic solution and the diffusion coefficient in good agreement with benchmarks. In this work, we have demonstrated the effectiveness of PI-GANs in solving SDEs for about 120 dimensions. In principle, PI-GANs could tackle very high dimensional problems given more sensor data with low-polynomial growth in computational cost.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Visualizing Light-Induced Microstrain and Phase Transition in Lead-Free Perovskites Using Time-Resolved X-Ray Diffraction

Metal halide perovskites have emerged as promising materials for optoelectronic applications in the last decade. A large amount of effort has been made to investigate the interplay between the crystalline lattice and photoexcited charge carriers as it is vital to their optoelectronic performance. Among them, ultrafast laser spectroscopy has been intensively utilized to explore the charge carrier dynamics of perovskites, from which the local structural information can only be extracted indirectly. Here, we have applied a time-resolved X-ray diffraction technique to investigate the structural dynamics of prototypical two-dimensional lead-free halide perovskite Cs 3 Bi 2 Br 9 nanoparticles across temporal scales from 80 ps to microseconds. We observed a quick recoverable (a few ns) photoinduced microstrain up to 0.15% and a long existing lattice expansion (~a few hundred nanoseconds) at mild laser fluence. Once the laser flux exceeds 1.4 mJ/cm 2 , the microstrain saturates and the crystalline phase partially transfers into a disordered phase. This photoinduced transient structural change can recover within the nanosecond time scale. Furthermore, these results indicate that photoexcitation of charge carriers couples with lattice distortion, which fundamentally affects the dielectric environment and charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Built-in electric field control of magnetic coupling in van der Waals semiconductors

Electrical control of magnetism in a two-dimensional (2D) semiconductor is of great interest for emerging nanoscale low-dissipation spintronic devices. Here, we propose a general approach of tuning magnetic coupling and anisotropy of a van der Waals (vdW) 2D magnetic semiconductor via a built-in electric field generated by the adsorption of superatomic ions. Using first-principles calculations, we predict a significant enhancement of ferromagnetic coupling and a great change of magnetic anisotropy in 2D semiconductors when they are sandwiched between superatomic cations and anions. The magnetic coupling is directly affected by the built-in electric field, which lifts the energy levels of mediated ligands' orbitals and enhances the superexchange interactions. Finally, these findings will be of interest for ionic gating controlled ferromagnets and magnetoelectronics based on vdW 2D semiconductors.

2-dimensional systems↗
DOE OSTI2022

Impacts of climate change on future hurricane induced rainfall and flooding in a coastal watershed: A case study on Hurricane Harvey

The warming climate is likely to increase hurricane-associated extreme rainfall and lead to sea-level rise (SLR). Thus, how the floods induced by intense hurricanes respond to these potential changes is of great concern. This study investigates the future warmer climate impacts on hurricane-induced extreme rainfall, and—more importantly—the subsequent compound flooding at the watershed scale (from an event-based analysis perspective). To this goal, a modeling framework is designed based on the Distributed Hydrology Soil Vegetation Model (DHSVM), the Two-Dimensional fvand the Regional Community Earth System Model (R-CESM). The framework was applied to Hurricane Harvey (2017) at the Clear Creek watershed (a coastal watershed in the southern Houston) as a case study. The results show that the projected maximum rainfall totals over the watershed would be exacerbated by 17.7 % and 49.7 % in the 2050s and 2090s (respectively) under Representative Concentration Pathway 8.5 (RCP 8.5). This means a 16.1 % increase in Harvey rainfall over the watershed per degree Celsius increase in Mean Surface Temperature over the Gulf of Mexico region (18°~31° N, 77°~98° W). Meanwhile, the increases in maximum inundation extent would be 11.0 % (2050s) and 19.5 % (2090s). Furthermore, considerable increases in maximum inundation depth and duration in regions along the middle and downstream of Clear Creek (and also those around Clear Lake) are expected. The projected SLR will have little effect on the maximum inundation depth and extent if storm surge changes are not taken into account; meanwhile, it will influence the inundation duration at downstream locations. In conclusion, this modeling framework can be also applied at other coastal watersheds to evaluate the projected climate change impacts on the compound flooding induced by extreme climate events.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A novel bacterial protein family that catalyses nitrous oxide reduction

Nitrous oxide (N 2 O), a driver of global warming and climate change, has reached unprecedented concentrations in Earth’s atmosphere. Current N 2 O sources outpace N 2 O sinks, emphasizing the need for comprehensive understanding of processes that consume N 2 O. Microbes that express the enzyme N 2 O reductase (N 2 OR) convert N 2 O to climate change-neutral dinitrogen (N 2 ). Known N 2 ORs belong to the canonical clade I and clade II NosZ reductases and are considered key enzymes for N 2 O reduction. Here we report a previously unrecognized protein family with a role in N 2 O reduction, clade III lactonase-type N 2 OR (L-N 2 OR), which diverges in sequence from canonical NosZ but conserves three-dimensional protein structural features. Integrated physiological, metagenomic, proteomic and structural modelling studies demonstrate that L-N 2 ORs catalyse N 2 O reduction. L-N 2 OR genes occur in several phyla, predominantly in uncultured taxa with broad geographic distribution. Our findings expand the known diversity of N 2 ORs and implicate previously unrecognized taxa (for example, Nitrospinota) in N 2 O consumption. In conclusion, the expansion of N 2 OR diversity and the identification of a novel type of catalyst for N 2 O reduction advances the understanding of N 2 O sinks, has implications for greenhouse gas emission and climate change modelling, and expands opportunities for innovative biotechnologies aimed at curbing N 2 O emissions.

He, Guang 何广 [Univ. of Tennessee, Knoxville, TN (U↗
DOE OSTI2020

The Impact of Parameterized Lateral Mixing on the Antarctic Circumpolar Current in a Coupled Climate Model

This study examines the impact of changing the lateral diffusion coefficient ARedi on the transport of the Antarctic Circumpolar Current (ACC). The lateral diffusion coefficient ARedi is poorly constrained, with values ranging across an order of magnitude in climate models. The ACC is difficult to accurately simulate, and there is a large spread in eastward transport in the Southern Ocean (SO) in these models. This paper examines how much of that spread can be attributed to different eddy parameterization coefficients. A coarse-resolution, fully coupled model suite was run with A Redi = 400, 800, 1200, and 2400 m 2 s -1 . Additionally, two simulations were run with two-dimensional representations of the mixing coefficient based on satellite altimetry. Relative to the 400 m 2 s -1 case, the 2400 m 2 s -1 case exhibits 1) an 11% decrease in average wind stress from 50° to 65°S, 2) a 20% decrease in zonally averaged eastward transport in the SO, and 3) a 14% weaker transport through the Drake Passage. The decrease in transport is well explained by changes in the thermal current shear, largely due to increases in ocean density occurring on the northern side of the ACC. In intermediate waters these increases are associated with changes in the formation of intermediate waters in the North Pacific. We hypothesize that the deep increases are associated with changes in the wind stress curl allowing Antarctic Bottom Water to escape and flow northward.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Electronic structure and charge-density wave transition in monolayer $\mathrm{VS}_2$

Vanadium disulfide (VS 2 ) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report synthesis of epitaxial 1T VS 2 monolayer on bilayer graphene grown by molecular-beam epitaxy (MBE). Angle-resolved photoemission spectroscopy (ARPES) measurements reveal that Fermi surface with six elliptical pockets centered at the M points shows gap opening at low temperature. Temperature-dependence of the gap size suggests existence of CDW phase transition above room temperature. Here, our observations provide important evidence to understand the strongly correlated electron physics and the related surface catalytic properties in two-dimensional transition-metal dichalcogenides (TMDCs).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Time-Resolved Observation of Hole Tunneling in van der Waals Multilayer Heterostructures

We reported a time-resolved study of quantum-mechanical tunneling of holes between two MoSe 2 monolayers that are separated by a monolayer WS 2 energy barrier. Four-layer heterostructures of MoSe 2 /WS 2 /MoSe 2 /graphene, as well as control samples, were fabricated by mechanical exfoliation and dry transfer techniques. To time-resolve the hole tunneling process, an ultrashort laser pulse was used to excite electrons and holes in both MoSe 2 layers. Here, by utilization of the graphene layer to eliminate carriers in the third MoSe 2 layer, the first MoSe 2 layer is selectively populated with the holes, which then tunnel to the third MoSe 2 layer. By monitoring decay of the hole population with an ultrashort probe pulse, we measure a hole tunneling time of about 20 ps, which is found to slightly increase with the injected carrier density. Besides the fundamental interests of real-time observation of the quantum-mechanical tunneling effect across a nanometer barrier, these results provide quantitative understanding on tunneling mechanisms of charge transfer in van der Waals heterostructures, which is useful for designing sophisticated van der Waals multilayer heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prospects of Nanoscience with Nanocrystals: 2025 Edition

Abstract Nanocrystals (NCs) of various compositions have made important contributions to science and technology, with their impact recognized by the 2023 Nobel Prize in Chemistry for the discovery and synthesis of semiconductor quantum dots (QDs). Over four decades of research into NCs has led to numerous advancements in diverse fields, such as optoelectronics, catalysis, energy, medicine, and recently, quantum information and computing. The last 10 years since the predecessor perspective “Prospect of Nanoscience with Nanocrystals” was published in ACS Nano have seen NC research continuously evolve, yielding critical advances in fundamental understanding and practical applications. Mechanistic insights into NC formation have translated into precision control over NC size, shape, and composition. Emerging synthesis techniques have broadened the landscape of compounds obtainable in colloidal NC form. Sophistication in surface chemistry, jointly bolstered by theoretical models and experimental findings, has facilitated refined control over NC properties and represents a trusted gateway to enhanced NC stability and processability. The assembly of NCs into superlattices, along with two-dimensional (2D) photolithography and three-dimensional (3D) printing, has expanded their utility in creating materials with tailored properties. Applications of NCs are also flourishing, consolidating progress in fields targeted early on, such as optoelectronics and catalysis, and extending into areas ranging from quantum technology to phase-change memories. In this perspective, we review the extensive progress in research on NCs over the past decade and highlight key areas where future research may bring further breakthroughs.

Chemistry↗
DOE OSTI2022

Thermo-Hydro-Chemical Simulation of Mid-Ocean Ridge Hydrothermal Systems: Static 2D Models and Effects of Paleo-Seawater Chemistry

Decades of research have resulted in characterization of the ocean floor manifestations of mid-ocean ridge (MOR) hydrothermal systems, yet numerical models accounting for the connections between heat transfer, hydrology and geochemistry have been slow to develop. The Thermo-hydro-chemical code ToughReact can be used to describe the coupled effects of fluid flow, heat transfer, and fluid-rock chemical interactions that occur in MOR systems. We describe the results of 2-dimensional simulations of steady state flow in fractured diabase with mineral-fluid chemical reactions. Basal heating and specified permeability yield maximum temperature of 400°C. Total fluid flux and high fracture flow velocities are in accord with observations. Fluid chemistry, mineralogical changes and 87 Sr/ 86 Sr ratios can be compared to observations to assess and calibrate models. Simulated high temperature fracture fluids have Mg and SO 4 near zero, elevated Ca and 87 Sr/ 86 Sr of about 0.7040. Total alteration is 10%–50% for simple models of spreading. Anhydrite forms mainly near the base of the upwelling zone and results in substantial local fracture porosity reduction. A calibrated model is used to predict how Sr isotopes and other features of altered oceanic crust would be different in the Cretaceous (95 Ma) early Proterozoic (1,800 Ma) and Archean (3,800 Ma), when seawater may have had high Ca and Sr concentrations, lower pH, higher temperature, and lower Na, Mg, and SO 4 . The simulations are offered as a start on what ultimately may require a longer-term community effort to better understand the role of MOR thermo-hydro-chemical systems in Earth evolution.

58 GEOSCIENCES↗
DOE OSTI2022

Symmetry of magnetic correlations in spin-triplet superconductor UTe2

Abstract The temperature dependence of the low-energy magnetic excitations in the spin-triplet superconductor UTe 2 was measured via inelastic neutron scattering in the normal and superconducting states. These excitations have a peak instensity at 4 meV, follow the Brillouin zone edges near the crystallographic b-axis, obey the paramagnetic structural symmetry, and track the temperature evolution of the heavy fermion bulk magnetic susceptibility. Thus, the imaginary part of the dynamic susceptibility follows the behavior of interband correlations in a hybridized Kondo lattice with an appropriate characteristic energy. These excitations are a lower-dimensional analog of phenomena observed in other Kondo lattice materials, such that their presence is not necessarily due to dominance of ferromagnetic or antiferromagnetic correlations. The onset of superconductivity alters the magnetic excitations noticeably on the same energy scales, suggesting that these changes originate from additional electronic structure modification.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Response of a quantum disordered spin system to a local periodic drive

We consider a one-dimensional spin chain system with quenched disorder and in the presence of a local periodic drive. We study the time evolution of the system in the Floquet basis and evaluate the fidelity susceptibility, which is a measure of how a given state changes under a small perturbation, of states to a weak periodic drive. In this work, we demonstrate that the statistical properties of the fidelity susceptibility over different disorder realizations can be used to identify two phases of the system: (1) the many-body localized phase, in which the susceptibility exhibits long tails while its average value decreases rapidly as disorder increases, and (2) the ergodic phase, in which the susceptibility distribution is narrow and its average value weakly depends on disorder. This distinction in the average value of the susceptibility between the two phases develops readily for systems with ten or more spins. Therefore, recently built networks of qubits subject to a local drive can simulate dynamics of a system in the many-body localization regime. We also show that the spin accumulation speed is correlated with the fidelity susceptibility and can also be used to distinguish the two phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spontaneous Valley Polarization of Itinerant Electrons

Memory or transistor devices based on an electron’s spin rather than its charge degree of freedom offer certain distinct advantages and comprise a cornerstone of spintronics. Recent years have witnessed the emergence of a new field, valleytronics, which seeks to exploit an electron’s valley index rather than its spin. An important component in this quest would be the ability to control the valley index in a convenient fashion. Here we show that the valley polarization can be switched from zero to 1 by a small reduction in density, simply tuned by a gate bias, in a two-dimensional electron system. This phenomenon, which is akin to Bloch spin ferromagnetism, arises fundamentally as a result of electron-electron interaction in an itinerant, dilute electron system. Essentially, the kinetic energy favors an equal distribution of electrons over the available valleys, whereas the interaction between electrons prefers single-valley occupancy below a critical density. The gate-bias-tuned transition we observe is accompanied by a sudden, twofold change in sample resistance, making the phenomenon of interest for potential valleytronic transistor device applications. Finally, our observation constitutes a quintessential demonstration of valleytronics in a very simple experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Numerical Modeling of Atmospheric Rime Ice Accretion on an Airfoil Using an Eulerian Approach

This paper presents an approach to numerically simulate the inherently unsteady rime ice accretion problem on a two-dimensional airfoil and elucidate the associated variations under different icing conditions. The airflow field and the water impingement on the airfoil are obtained based on an Eulerian two-phase model. A dynamic mesh strategy is employed to unsteadily account for the changes in the ice profile and its impact on the air and droplet flow by continuously reconstructing the computational grid at each time-step through smoothing and layering mechanisms. All main icing modules including the airflow field, droplet trajectory, icing thickness profile, and mesh management are fully coupled within the same computational framework without resorting to any external tools. Classical icing theory is employed to model the rime ice roughness, and it is assumed that the ice accretes in a direction normal to the airfoil surface. The governing Reynolds-averaged Navier–Stokes (RANS) conservation equations along with the energy and continuity equations are solved to produce the velocity and temperature fields. A convective film heat transfer coefficient is computed based on the surface heat flux and a recovery temperature which takes into account the dissipative heat release in the boundary layer in the vicinity of the airfoil surface. With the implemented strategy and calculating the convective heat transfer coefficient, the water film thickness is also calculated along with the ice shape. Furthermore, the model is validated by comparing the local collection efficiency distribution and ice shape with experimental data, and the results show that the implemented approach provides acceptable predictions of ice accretion profiles and rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗