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At least 1,279 records · Page 71

RELAP5-3D in the OECD-NEA HTGR Thermal Hydraulics Benchmark

The OECD-NEA HTGR Thermal Hydraulics benchmark uses data from the High Temperature Test Facility for a series of code-to-code and code-to-data exercises aimed at improving the state of knowledge on existing thermal hydraulics modeling and simulation tools for prismatic HTGR applications. This benchmark includes problems representing hot gas mixing in the lower plenum, the depressurized conduction cooldown accident and the pressurized conduction cooldown accident. This presentation discusses the benchmark and RELAP5-3D's role in that benchmark, including as a tool for predicting behavior in the core and as a tool for providing boundary conditions to computational fluid dynamics analysis in the lower plenum.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Explicit Dynamic Impact Analysis of the Building 3525 Packages

The safe transport and handling of radioactive material containers is critical to ensure the protection of personnel, facilities, and the environment. Accidental drops during handling pose a significant hazard, necessitating robust design and analysis to mitigate potential consequences. This study presents an explicit dynamic impact analysis of two container designs, the Baby Sugarman and the Core Conduction Cooldown Test Facility (CCCTF) Tall Boy, used in Building 3525 at Oak Ridge National Laboratory. The analysis employed nonlinear finite element modeling in LS-DYNA to simulate free-fall impacts from a height of 16.5 ft across eight critical orientations. The study evaluated deformation, strain failure, and shielding integrity under these extreme conditions. Results demonstrated that both designs maintain structural integrity, with no breaches or loss of shielding under specified administrative controls. Notably, a maximum shielding loss of 10 lbs was observed during a top-corner drop, highlighting the need to limit drop heights to less than 1 ft for certain orientations. These findings underscore the effectiveness of engineering controls and design measures in preventing containment breaches and ensuring compliance with safety requirements. This work provides a comprehensive methodology for impact analysis, contributing valuable insights to the field of radioactive materials packaging and transportation safety.

Martinez, Oscar [ORNL] (ORCID:0000000181814046)↗

Enabling Interoperability in Earth System Digital Twins (ESDT): Integrating Observations, Models, and AI for Actionable Insights Through NASA'S Intelligent Systems Technology Program

NASA’s Intelligent Systems Technology Program (IST) is driving a paradigm shift in Earth science through the development of Earth System Digital Twins (ESDT). These integrated information systems create a dynamic "digital replica" of the Earth by harmonizing continuous, multi-source observations with high-fidelity models and state-of-the-art artificial intelligence (AI) that enable “What now?”, “What next?”, and “What if?” scenario building. These scenarios are reflected in NASA IST’s series of ESDTs, from the Coastal Zone Digital Twin that integrates complex data on the current state of the Chesapeake Bay to the Terrestrial Environmental Rapid-Replication and Assimilation Hydrometeorological (TerraHydro) AI-based ESDT that forecasts water movement across Earth’s surface, to the Agriculture Land Information System (AgLIS) which can be used to assess optimal planting dates and crop yield estimates. By bridging the gap between vast data archives and actionable insights, these projects enable a system-of-systems approach to understanding complex, interacting Earth processes. This poster will highlight recent innovations and future directions from NASA’s ESDT initiatives: Continuous Data Assimilation & Multi-Source Fusion. A core requirement of the ESDT work is the transition from static models to dynamic "living" replicas. This involves creating frameworks for the continual assimilation of near-real-time data from uncoordinated, heterogeneous sources, including satellite observations and airborne assets, and ground-based Internet of Things (IoT) sensors. These systems link design, operational status, and environmental data, ensuring the digital twin accurately reflects the current state of the physical Earth system. High-Fidelity Hybrid Modeling & Computational Acceleration to enable interactive "what-if" explorations, programs are moving beyond traditional, slow physical solvers by developing fast surrogate machine learning models and Deep Generative Models (DGMs). These hybrid approaches use neural networks to emulate complex physics, such as cloud feedback or ocean dynamics, at a fraction of the original computing cost, often leveraging advanced hardware like Graphics Processing Units (GPUs) to achieve the necessary scale. Federated Ecosystems & Interoperable Frameworks rather than building isolated tools, NASA IST is moving toward federated ESDTs and reusable analytic collaborative frameworks. This theme focuses on interoperability standards and common ontologies that allow specialized digital twins to interact and share data. This system-of-systems architecture supports multi-discipline investigations, such as analyzing how upstream watershed changes impact downstream urban flooding or how wildfire emissions affect regional air quality. By leveraging these advancements, ESDTs empower researchers and decision-makers to conduct real-time analysis and run complex hypothetical scenarios, ultimately improving our understanding of Earth’s evolving systems and informing critical real-world applications.

Earth System↗

MRI Measurements and Granular Dynamics Simulation of Segregation of Granular Mixture

A counter intuitive axial segregation phenomenon in a rotating horizontal cylinder has recently captured attention of many researchers in different disciplines. There is a growing consensus that the interplay between the particle dynamics and the evolution of the internal structure during the segregation process must be carefully investigated. Magnetic resonance imaging (MRI) has been used to non-invasively obtain much needed dynamic/static information such as velocity and concentration profiles, and it has proven to be capable of depicting the evolution of segregation processes. Segregation in a rotating cylinder involves two processes: the first is to transport small particles in the radial direction to form a radial core, and the second is to transform the radial core into axially segregated bands. Percolation and/or "stopping" have been proposed as mechanisms for the radial segregation. As to mechanisms for axial band formation, much less is known. The difference in the dynamic angle of repose has been proposed to segregate different components in the axial direction. Recently, Hill and Kakalios have reported that particles mix or demix depending upon the competition between diffusion and preferential drift whose order can be determined by the dynamic angle of repose through the adjustment of the rotation rate. We claim that the dynamic angle of repose could be one of the causes, however, it fails to offer reasonable explanations for certain aspects of the axial migration. For example, we always observe that the radial segregation precedes the axial segregation and small particles migrate in the radial direction to form an axially extended radial core. It then transforms into axially segregated bands. By definition, the effects of the dynamic angle of repose are restricted near the free surface where the flowing layer is present. However, during the process of transforming from the radially segregated core to axially segregated bands, small particles located in the deep core region, which is untouched by the flowing layer, also completely disappear. Usually, the dynamics angle of repose are uniquely defined for individual species to characterize particle properties, and the dynamic angle of repose thus defined provides little information for the dynamic angle of repose of the mixture since the concentration ratio and the internal packing structure do not remain the same during the segregation processes. Under microgravity environment, the dynamics angle of repose argument does not hold since there is simply no flowing layer to influence/determine the preferred directions of segregation. We have thus designed an experiment so that the effects of the dynamic angle of repose can be minimized by filling the cylinder almost completely full. Small particles still formed a radial core and also migrated to form axial bands. As ground based experiments we have designed and conducted both 2D and 3D segregation experiments. The 2D experiments are performed using a thin cylinder (the gap between two end caps is about 5 mm) filled with different combinations of particles. The 3D experiments are conducted with a long cylinder of its length and diameter of 27cm and 7cm, respectively. Results of 2D experiments indicate that different mechanisms govern particle motion in regions near and far from the axis of rotation. Results of 3D experiments indicate that a series of collapses of microstructures of particle packing (micro-collapses) may be responsible for the creation of voids for small particles to migrate through in the axial direction. We have successfully eliminated the dynamic angle of repose as a cause for segregation, however, by almost completely filling the cylinder with the particles, we have lost an opportunity to investigate a possibility of particle "mobility" being a cause for segregation which requires a flowing surface but not the difference in the angle of repose. This is currently being investigated.

Nakagawa, M.↗

Dynamical effects in proton breakup from exotic nuclei

We study dynamical effects in proton breakup from a weakly bound state in an exotic nucleus on a heavy target. The Coulomb interactions between the proton and the core and between the proton and the target are treated to all orders, including also the full multipole expansion of the Coulomb potential. The dynamics of proton nuclear and Coulomb breakup is compared to that of an equivalent neutron of higher binding energy in order to elucidate the differences with the well-understood neutron breakup mechanism. A number of experimentally measurable observables such as parallel momentum distributions, proton angular distributions, and total breakup cross sections are calculated. With respect to nuclear breakup it is found that a proton behaves exactly as a neutron of higher binding energy. The extra ''effective energy'' is caused by the combined core-target Coulomb barrier. In Coulomb breakup we distinguish the effect of the core-target Coulomb potential (called the recoil effect), with respect to which the proton behaves, again, as a more bound neutron, from the direct proton-target Coulomb potential. The latter gives cross sections about an order of magnitude larger than the recoil term. The two effects give rise to complicated interferences in the parallel momentum distributions. They are instead easily separable in the proton angular distributions, which are therefore suggested as a very useful observable for future experimental studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Effect of Surface Topography on the Nonlinear Dynamics of Rossby Waves

Boussinesq convection in rotating systems attracts a sustained attention of the fluid dynamics community, because it has intricate non-linear dynamics (Cross & Hohenberg 1993) and plays an important role in geophysical and astrophysical applications, such as the motion of the liquid outer core of Earth, the Red Spot in Jupiter, the giant cells in the Sun etc. (Alridge et al. 1990). A fundamental distinction between the real geo- and astrophysical problems and the idealized laboratory studies is that natural systems are inhomogeneous (Alridge et al. 1990). Heterogeneities modulate the flow and influence significantly the dynamics of convective patterns (Alridge et al. 1990; Hide 1971). The effect of modulations on pattern formation and transition to turbulence in Boussinesq convection is far from being completely understood (Cross & Hohenberg 1993; Aranson & Kramer 2002). It is generally accepted that in the liquid outer core of the Earth the transport of the angular momentum and internal heat occurs via thermal Rossby waves (Zhang et al. 2001; Kuang & Bloxham 1999). These waves been visualized in laboratory experiments in rotating liquid-filled spheres and concentric spherical shells (Zhang et al. 2001; Kuang & Bloxham 1999). The basic dynamical features of Rossby waves have been reproduced in a cylindrical annulus, a system much simpler than the spherical ones (Busse & Or 1986; Or & Busse 1987). For convection in a cylindrical annulus, the fluid motion is two-dimensional, and gravity is replaced by a centrifugal force, (Busse & Or 1986; Or & Busse 1987). Hide (1971) has suggested that the momentum and heat transport in the core might be influenced significantly by so-called bumps, which are heterogeneities on the mantle-core boundary. To model the effect of surface topography on the transport of momentum and energy in the liquid outer core of the Earth, Bell & Soward (1996), Herrmann & Busse (1998) and Westerburg & Busse (2001) have studied the nonlinear dynamics of thermal Rossby waves in a cylindrical annulus with azimuthally modulated height.

Abarzhi, S. I.↗

Effects of turbulence model on convective heat transfer of coolant flow in a prismatic very high temperature reactor core

The existing study of Spall et al. shows that only {nu}{sup 2}-f turbulence model well matches with the experimental data of Shehata and McEligot which were obtained under strongly heated gas flows. Significant over-predictions in those literatures were observed in the convective heat transfer with the other famous turbulence models such as the k-{epsilon} and k-{omega} models. In spite of such good evidence about the performance of the{nu}{sup 2}-f model, the application of the {nu}{sup 2}-f model to the thermo-fluid analysis of a prismatic core is very rare. In this paper, therefore, the convective heat transfer of the coolant flow in a prismatic core has been investigated using the {nu}{sup 2}-f model. Computational fluid dynamics (CFD) calculations have been carried out for the typical unit cell geometry of a prismatic fuel column with typical operating conditions of prismatic designs. The tested Reynolds numbers of the coolant flow are 10,000, 20,000, 30,000 and 50,000. The predicted Nusselt numbers with the {nu}{sup 2}-f model are compared with the results by the other turbulence models (k-{epsilon} and SST) as well as the empirical correlations. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Dynamic Behavior of Platinum Atoms and Clusters in the Native Oxide Layer of Aluminum Nanocrystals

Strong metal–support interactions (SMSIs) are well-known in the field of heterogeneous catalysis to induce the encapsulation of platinum (Pt) group metals by oxide supports through high temperature H 2 reduction. However, demonstrations of SMSI overlayers have largely been limited to reducible oxides, such as TiO 2 and Nb 2 O 5 . In this report we show that the amorphous native surface oxide of plasmonic aluminum nanocrystals (AlNCs) exhibits SMSI-induced encapsulation of Pt following reduction in H 2 in a Pt structure dependent manner. Reductive treatment in H 2 at 300 °C induces the formation of an AlO x SMSI overlayer on Pt clusters, leaving Pt single-atom sites (Ptiso) exposed available for catalysis. The remaining exposed Pt iso species possess a more uniform local coordination environment than has been observed on other forms of Al 2 O 3 , suggesting that the AlO x native oxide of AlNCs presents well-defined anchoring sites for individual Pt atoms. This observation extends our understanding of SMSIs by providing evidence that H 2 -induced encapsulation can occur for a wider variety of materials and should stimulate expanded studies of this effect to include nonreducible oxides with oxygen defects and the presence of disorder. It also suggests that the single-atom sites created in this manner, when combined with the plasmonic properties of the Al nanocrystal core, may allow for site-specific single-atom plasmonic photocatalysis, providing dynamic control over the light-driven reactivity in these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast nonadiabatic dynamics of many-body quantum systems

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of applicability. However, there remain many problems that are intractable for existing methods. In particular, many approaches face a huge computational barrier when modeling large numbers of coupled electrons and ions at finite temperature. Here, we address this shortfall with a new approach to modeling many-body quantum systems. On the basis of the Bohmian trajectory formalism, our new method treats the full particle dynamics with a considerable increase in computational speed. As a result, we are able to perform large-scale simulations of coupled electron-ion systems without using the adiabatic Born-Oppenheimer approximation.

Science & Technology - Other Topics↗

Bioenergy sorghum stem density increases threefold following internode elongation due to continued accumulation of lignified cell walls and complex regulation of genes involved in cell wall biosynthesis

Bioenergy sorghum is a highly productive drought tolerant C4 grass that accumulates ~ 80% of its harvested biomass in ~ 4 m long stems comprised of > 40 internodes that develop sequentially during an extended vegetative growth phase. Following elongation of each internode, internode density increases ~ threefold to fourfold primarily due to the accumulation of cell walls composed of cellulose, glucuronoarabinoxylan and lignin. Lignin accumulates initially on cell walls of sclerenchyma cells surrounding vascular bundles and later on cell walls of the stem rind and stem core pith parenchyma. Many genes involved in cell wall biosynthesis were expressed continuously during the stem internode densification process whereas others showed dynamic patterns of expression (high to low, low to high). Several CESA genes involved in primary cell wall cellulose synthesis were expressed in the stem rind and core throughout the stem densification phase. In contrast, CESA genes involved in secondary cell wall biogenesis were expressed continuously in the stem rind but downregulated in the stem core shortly after completion of internode elongation. Overall, accumulation of cell wall biomass in elongated internodes during stem densification increases stem mechanical strength and biomass bulk density while modifying biomass composition in ways that could impact the amount and release of cellulosic sugars and lignin-derived bioproducts.

09 BIOMASS FUELS↗

Coherent dynamics in the rotor tip shear layer of utility-scale wind turbines

Here, recent field experiments conducted in the near wake (up to 0.5 rotor diameters downwind of the rotor) of a Clipper Liberty C96 2.5 MW wind turbine using snow-based super-large-scale particle image velocimetry (SLPIV) were successful in visualizing tip vortex cores as areas devoid of snowflakes. The so-visualized snow voids, however, suggested tip vortex cores of complex shape consisting of circular cores with distinct elongated comet-like tails. We employ large-eddy simulation (LES) to elucidate the structure and dynamics of the complex tip vortices identified experimentally. We show that the LES, with inflow conditions representing as closely as possible the state of the flow approaching the turbine when the SLPIV experiments were carried out, reproduce vortex cores in good qualitative agreement with the SLPIV results, essentially capturing all vortex core patterns observed in the field in the tip shear layer. The computed results show that the visualized vortex patterns are formed by the tip vortices and a second set of counter-rotating spiral vortices intertwined with the tip vortices. To probe the dependence of these newly uncovered coherent flow structures on turbine design, size and approach flow conditions, we carry out LES for three additional turbines: (i) the Scaled Wind Farm Technology (SWiFT) turbine developed by Sandia National Laboratories in Lubbock, TX, USA; (ii) the wind turbine developed for the European collaborative MEXICO (Model Experiments in Controlled Conditions) project; and (iii) the model turbine, and the Clipper turbine under varying inflow turbulence conditions. We show that similar counter-rotating vortex structures as those observed for the Clipper turbine are also observed for the SWiFT, MEXICO and model wind turbines. However, the strength of the counter-rotating vortices relative to that of the tip vortices from the model turbine is significantly weaker. We also show that incoming flows with low level turbulence attenuate the elongation of the tip and counter-rotating vortices. Sufficiently high turbulence levels in the incoming flow, on the other hand, tend to break up the coherence of spiral vortices in the near wake. To elucidate the physical mechanism that gives rise to such rich coherent dynamics we examine the stability of the turbine tip shear layer using the theory. We show that for all simulated cases the theory consistently indicates the flow to be unstable exactly in the region where counter-rotating spirals emerge. We thus postulate that centrifugal instability of the rotating turbine tip shear layer is a possible mechanism for explaining the phenomena we have uncovered herein.

17 WIND ENERGY↗

The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

chemical dynamics simulation↗

Initial full core SMR simulations with NekRS

This document describes the completion of a recent milestone of the ExaSMR program concerning "Full core simulations". The ExaSMR project is developing tools for coupling Monte Carlo (MC) radiation transport solvers to a computational fluid dynamics (CFD) solver. Work is based on the Shift MC, OpenMC MC, and Nek5000/NekRS CFD codes. As part of this milestone, a novel set of pin-resolved CFD full-core simulations have been performed for the first time. These simulations represent a significant increase in capability in what is now possible with CFD on pre-Exascale systems. The simulations have been performed with the spectral element solvers NekRS on the supercomputer Summit. Multiple simulations campaigns have been conducted: (1) LES simulations in bare bundle, (2) RANS simulations in bare bundles, (3) RANS simulations with momentum sources and (4) Conjugate heat transfer calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Structure and Conformational Dynamics of a COMPASS Histone H3K4 Methyltransferase Complex

The methylation of histone 3 lysine 4 (H3K4) is carried out by an evolutionarily conserved family of methyltransferases referred to as complex of proteins associated with Set1 (COMPASS). The activity of the catalytic SET domain (su(var)3-9, enhancer-of-zeste, and trithorax) is endowed through forming a complex with a set of core proteins that are widely shared from yeast to humans. We obtained cryo-electron microscopy (cryo-EM) maps of the yeast Set1/COMPASS core complex at overall 4.0- to 4.4-Å resolution, providing insights into its structural organization and conformational dynamics. The Cps50 C-terminal tail weaves within the complex to provide a central scaffold for assembly. The SET domain, snugly positioned at the junction of the Y-shaped complex, is extensively contacted by Cps60 (Bre2), Cps50 (Swd1), and Cps30 (Swd3). Here, the mobile SET-I motif of the SET domain is engaged by Cps30, explaining its key role in COMPAS catalytic activity toward higher H3K4 methylation states.

59 BASIC BIOLOGICAL SCIENCES↗

Diffusion in Coulomb crystals

Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions ''hop'' in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter {Gamma}=175 to Coulomb parameters up to {Gamma}=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

36 MATERIALS SCIENCE↗

Visualization of CFD Results in Immersive Virtual Environments

An object-oriented event-driven immersive virtual environment (VE) is described for the visualization of computational fluid dynamics (CFD) results. The VE incorporates the following types of primitive software objects: interface objects, support objects, geometric entities, and finite elements. The fluid domain is discretized using either a multi-block structured grid or an unstructured finite element mesh. The VE allows natural 'fly-through' visualization of the model, the CFD grid, and the model's surroundings. In order to help visualize the flow and its effects on the model, the VE incorporates the following objects: stream objects (lines, surface-restricted lines. ribbons. and volumes); colored surfaces; elevation surfaces; surface arrows; global and local iso-surfaces; vortex cores; and separation/attachment surfaces and lines. Most of these objects can be used for dynamically probing the flow. Particles and arrow animations can be displayed on top of stream objects. Primitive response quantities as well as derived quantities can be used. A recursive tree search algorithm is used for real-time point and value search in the CFD grid.

Wasfy, Tamer M.↗

Qutrit and qubit circuits for three-flavor collective neutrino oscillations

We explore the utility of qutrits and qubits for simulating the flavor dynamics of dense neutrino systems. The evolution of such systems impacts some important astrophysical processes, such as core-collapse supernovae and the nucleosynthesis of heavy nuclei. Many-body simulations require classical resources beyond current computing capabilities for physically relevant system sizes. Quantum computers are therefore a promising candidate to efficiently simulate the many-body dynamics of collective neutrino oscillations. Previous quantum simulation efforts have primarily focused on properties of the two-flavor approximation due to their direct mapping to qubits. Furthermore, we present new quantum circuits for simulating three-flavor neutrino systems on qutrit- and qubit-based platforms, and demonstrate their feasibility by simulating systems of two, four, and eight neutrinos on IBM and Quantinuum quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Feasibility of full-core pin resolved CFD simulations of small modular reactor with momentum sources

Complex flow structure interactions and heat transfer processes take place in nuclear reactor cores. Given the extreme pressure/temperature and radioactive conditions inside the core, numerical simulations offer an attractive and sometimes more feasible approach to study the related flow and heat transfer phenomena in addition to the experiments. Under the Exascale Computing Project, the full-core simulation of a small modular reactor (SMR) has been pursued coupling Computational Fluid Dynamics (CFD) and neutronics. A key aspect of the modeling of SMR fuel assemblies is the presence of spacer grids and the mixing promoted by mixing vanes or the equivalent. A reduced order methodology is adopted based on momentum sources to mimic the mixing of the vanes. The momentum sources have been carefully calibrated with detailed Large Eddy Simulations (LES) of spacer grids performed with Nek5000. Modeling the spacer grid and mixing vanes (SGMV) effect without body-fitted computational grid avoids the excessive costs in resolving the local geometric details, and thus supports the simulation to be scaled up to the full core. Besides the progress on momentum source modeling, this paper also features the first full-core pin resolved CFD simulation ever performed to the authors' knowledge. This represents a significant advancement in capability for the CFD of nuclear reactors, which will hopefully serve as an inspiration for further integrating high-fidelity numerical simulations in actual engineering designs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗