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At least 703 records · Page 39

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DOE OSTI2015

Analyzing simulation-based PRA data through traditional and topological clustering: A BWR station blackout case study

Here, dynamic probabilistic risk assessment (DPRA) methodologies couple system simulator codes (e.g., RELAP and MELCOR) with simulation controller codes (e.g., RAVEN and ADAPT). Whereas system simulator codes model system dynamics deterministically, simulation controller codes introduce both deterministic (e.g., system control logic and operating procedures) and stochastic (e.g., component failures and parameter uncertainties) elements into the simulation. Typically, a DPRA is performed by sampling values of a set of parameters and simulating the system behavior for that specific set of parameter values. For complex systems, a major challenge in using DPRA methodologies is to analyze the large number of scenarios generated, where clustering techniques are typically employed to better organize and interpret the data. In this paper, we focus on the analysis of two nuclear simulation datasets that are part of the risk-informed safety margin characterization (RISMC) boiling water reactor (BWR) station blackout (SBO) case study. We provide the domain experts a software tool that encodes traditional and topological clustering techniques within an interactive analysis and visualization environment, for understanding the structures of such high-dimensional nuclear simulation datasets. We demonstrate through our case study that both types of clustering techniques complement each other for enhanced structural understanding of the data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Multiphysics Simulation of DPC Criticality: Scoping Calculations and Coupling Strategy.

Objectives for Multi-Physics Simulations include: Provide a systematic framework for multi-process modeling — Conduct parallel model development efforts that cover the technical areas needed to support criticality consequence screening in performance assessment (PA) and that will be more closely integrated as development proceeds; Investigate separate effects — Allow partitioning of the overall waste package (WP) internal criticality multi-physics modeling effort during development activities, for study of specific processes that can later be coupled if warranted from interpretation of results; Study scaling and bounding approaches — Where possible, represent criticality consequences in PA using simplification of uncertain criticality event frequency and magnitude, bounding of consequences for screening purposes, and scaling of consequences to multiple WPs; and, Integration among participants — Multiple modeling teams (mainly SNL and ORNL, and their collaborators) will work on different parts of the in-package criticality phenomenology. Insights generated this way will be combined for more realistic coupled modeling, and for validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Cluster dynamics modelling of materials: A new hybrid deterministic/stochastic coupling approach

Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by the high frequency of certain events. We propose a coupling method combining deterministic and stochastic approaches. It allows handling different time scale phenomena for cluster dynamics. This method, based on a splitting of the dynamics, is generic and we highlight two different hybrid deterministic/stochastic methods. These coupling schemes are highly parallelizable and specifically designed to treat large size cluster problems. The proof of concept is made on a simple model of vacancy clustering under thermal ageing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Isolating and quantifying cross-beam energy transfer in direct-drive implosions on OMEGA and the National Ignition Facility

The angularly resolved mass ablation rates and ablation-front trajectories for Si-coated CH targets were measured in direct-drive inertial confinement fusion experiments to quantify cross-beam energy transfer (CBET) while constraining the hydrodynamic coupling. A polar-direct-drive laser configuration, where the equatorial laser beams were dropped and the polar beams were repointed from a symmetric direct-drive configuration, was used to limit CBET at the pole while allowing it to persist at the equator. The combination of low- and high-CBET conditions observed in the same implosion allowed for the effects of CBET on the ablation rate and ablation pressure to be determined. Hydrodynamic simulations performed without CBET agreed with the measured ablation rate and ablation-front trajectory at the pole of the target, confirming that the CBET effects on the pole are small. The simulated mass ablation rates and ablation-front trajectories were in excellent agreement with the measurements at all angles when a CBET model based on Randall's equations [C. J. Randall et al., Phys. Fluids 24, 1474 (1981)] was included into the simulations with a multiplier on the CBET gain factor. These measurements were performed on OMEGA and at the National Ignition Facility to access a wide range of plasma conditions, laser intensities, and laser beam geometries. The presence of the CBET gain multiplier required to match the data in all of the configurations tested suggests that additional physics effects, such as intensity variations caused by diffraction, polarization effects, or shortcomings of extending the 1-D Randall model to 3-D, should be explored to explain the differences in observed and predicted drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗

DOE OSTI2022

Molecular dynamics simulations of cyanine dimers attached to DNA Holliday junctions

Molecular dynamics simulations reveal dye attachment and DNA Holliday junction isomer effects on dye dimer orientations and excitonic couplings. These simulations can guide synthesis and experiments of dye-DNA structures for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

High-field side scrape-off layer density profile measurements and implications for high-field side LHCD coupling in DIII-D

The high-field side (HFS) scrape-off layer (SOL) is an often under-diagnosed region of tokamak plasmas. Situated in a region with favorable curvature, the HFS SOL has minimal turbulence-induced radial transport compared to the low-field side. Using profile reflectometry, the HFS SOL density profile is measured with high temporal resolution for a wide range of DIII-D plasma discharges for the first time. The magnetic configuration, particularly the location of the secondary separatrix (SS) largely determines the HFS SOL density profile. Additionally, density perturbations induced by edge-localized modes (ELMs) are observed in the HFS SOL, and the impact of ELMs on the SOL density profile is characterized for a range of magnetic configurations. It is found that ELM-induced HFS SOL perturbations are generally localized to within the SS and ELM-induced changes to the HFS wall density are minimized in near double-null configurations. The characterization of the HFS SOL density profile on DIII-D is crucial for the effective coupling of the planned HFS lower hybrid current drive (LHCD) launcher. Experimental HFS SOL measurements are used as input to full-wave simulations of LHCD coupling. Furthermore, this work simulates the effect of the magnetic configuration on LHCD coupling. It also simulates LHCD coupling in ELMs and high q min discharges. During such discharges, the LHCD coupling is predicted to be resilient to ELM-induced SOL density perturbations.

high-field side↗

NASA NTRSDate not supplied

Beyond Low-Earth Orbit: Characterizing Immune and microRNA Differentials Following Simulated Deep Spaceflight Conditions in Mice

Spaceflight missions can cause immune system dysfunction in astronauts with little understanding of immune outcomes in deep space. This study assessed immune responses in mice following ground-based, simulated deep spaceflight conditions, compared to data from astronauts on ISS missions. For ground studies, we simulated microgravity using the hindlimb unloaded mouse model alone or in combination with acute simulated galactic cosmic rays or solar particle events irradiation. Immune profiling results revealed unique immune diversity following each experimental condition, suggesting each stressor results in distinct circulating immune responses, with clear consequences for deep spaceflight. Circulating plasma microRNA sequence analysis revealed involvement in immune system dysregulation. Furthermore, a large astronaut cohort showed elevated inflammation during LEO missions, thereby supporting our simulated ground experiments in mice. Herein, circulating immune biomarkers are defined by distinct deep space irradiation types coupled to simulated microgravity and could be targets for future space health initiatives.

deep spaceflight stressors↗

DOE OSTI2026

High-Resolution Large-Eddy Simulations of Historical U.S. Gulf Coast Hurricanes

This dataset provides coupled mesoscale and microscale (large-eddy simulation; LES) atmospheric simulations of five historical U.S. Gulf Coast hurricanes. Meso-microscale coupled simulations of Hurricanes Harvey (2017), Nate (2017), Michael (2018), Laura (2020), and Delta (2020) were performed with the Weather Research and Forecasting (WRF) model v4.1.5. The mesoscale component captures the multi-day evolution of each storm's track, intensity, and large-scale structure across the Gulf of Mexico, while the LES component explicitly resolves the dominant turbulent eddies in the hurricane boundary layer at a horizontal grid spacing of 33.33 m. Together, these simulations characterize tropical cyclone wind fields across atmospheric scales ranging from ~100 km down to ~100 m, spanning storm intensities from Category 2 through Category 4 on the Saffir–Simpson scale. This dataset contains the Large-Eddy simulations. The data will be divided according to the storm intensity level at the simulation time. Category 2: Harvey, Nate Category 3: Michael, Delta Category 4: Michael, Laura

17 WIND ENERGY↗

DOE OSTI2026

High-Resolution Mesoscale Simulations of Historical U.S. Gulf Coast Hurricanes

17 WIND ENERGY↗

DOE OSTI2022

Role of Sea‐Surface Salinity in Simulating Historical Decadal Variations of Atlantic Meridional Overturning Circulation in a Coupled Climate Model

Abstract Extending climate prediction from seasonal to decadal timescales requires realistic initialization of not only upper ocean heat content but also the Atlantic meridional overturning circulation (AMOC). However, it remains a major challenge to realistically initialize AMOC in a coupled system while also maintaining a balanced atmosphere‐ocean initial state. This study demonstrates the feasibility of generating fully coupled historical states with realistic AMOC variability. Employing a forced ocean—sea‐ice (FOSI) model simulation as the “truth,” we show reproducibility of key features of historical AMOC decadal variability in a fully coupled model by restoring sea‐surface salinity, in addition to sea‐surface temperature restoring widely used in seasonal prediction. The atmospheric state of the restored coupled model solution is much closer to that of the free coupled simulation than to the observations used in FOSI, pointing to potential advantages of using this approach for initializing decadal predictions with reduced ocean initialization shock.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

The Interaction between the Nocturnal Amazonian Low-Level Jet and Convection in CESM

A nocturnal Amazonian low-level jet (ALLJ) was recently diagnosed using reanalysis data. This work assesses the ability of CESM1.2.2 to reproduce the jet and explores the mechanisms by which the ALLJ influences convection in the Amazon. The coupled CESM simulates the nocturnal ALLJ realistically, while CAM5 does not. A low-level cold air temperature bias in the eastern Amazon exists in CAM5, and thus the ALLJ is weaker than observed. However, a cold SST bias over the equatorial North Atlantic in the coupled model offsets the cold air temperature bias, producing a realistic ALLJ. Climate models significantly underestimate March–May (MAM) precipitation over the eastern Amazon. Here, we ran two sensitivity experiments using the coupled CESM by adding bottom-heavy diabatic heating at noon and midnight for 2.5 h along the coastal Amazon during MAM to mimic the occurrence of shallow precipitating convection. When heating is added during the early afternoon, coastal convection deepens and the ALLJ transports moisture inland from the ocean, preconditioning the environment for deep convective development during the ensuing hours. The increased convection over the eastern Amazon also moderately alleviates the equatorial Atlantic westerly wind bias, leading to deepening of the east Atlantic thermocline in the following months and partially improving the simulated June–August (JJA) Atlantic cold tongue in the coupled model. When heating is added at night, coastal convection does not strengthen as much and the ALLJ transports less moisture. Improvements in the simulated Atlantic winds and SST are negligible. Therefore, diurnal circulations matter to the organization of convection and rain across the Amazon, with impacts over the equatorial Atlantic.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule]

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement of simulation results with available experimental data.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Application of adaptive multilevel splitting on coupled neutron-photon TRIPOLI-4{sup R} Monte Carlo simulations - 25427

In the context of radiation protection simulations, the Adaptive Multilevel Splitting (AMS) algorithm is a challenging variance reduction (VR) technique that has been recently investigated in the field of particle transport simulation. It has been implemented in the forthcoming version 11 of the Monte Carlo code TRIPOLI-4{sup R} and successfully tested in neutron-only and photon-only configurations. This paper addresses the application of the AMS algorithm to coupled simulations, and particularly to neutron-photon Monte Carlo calculations. The branching process occurring during the Monte Carlo coupled transport is taken into account in the new coupled-AMS algorithm and is explained in this paper. Two different neutron-photon configurations are then investigated, leading to a comparison of the coupled-AMS algorithm with the analog simulation on the one hand, and with the Exponential Transform (ET) on the other hand, which is the standard VR technique of TRIPOLI-4. Gains up to 30 are obtained in terms of Figure of Merit relatively to the analog simulation, which is about 4 to 6 times more efficient than the ET method for these configurations. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

NASA NTRS1999

Inlet-Compressor Analysis using Coupled CFD Codes

Propulsion performance and operability are key factors in the development of a successful aircraft. For high-speed supersonic aircraft, mixed-compression inlets offer high performance but are susceptible to an instability referred to as unstart. An unstart occurs when a disturbance originating in the atmosphere or the engine causes the shock system to be expelled from the inlet. This event can have adverse effects on control of the aircraft, which is unacceptable for a passenger plane such as the high speed civil transport (HSCT). The ability to predict the transient response of such inlets to flow perturbations is, therefore, important to the proper design of the inlet and the control measures used to prevent unstart. Computational fluid dynamics (CFD) is having an increasing role in the analysis of individual propulsion components. Isolated inlet studies are relatively easy to perform, but a major uncertainty is the boundary condition used at the inlet exit to represent the engine - the so-called compressor face boundary condition. A one-dimensional (1-D) Euler inlet simulation showed that the predicted inlet unstart tolerance to free-stream pressure perturbations can vary by as much as a factor of about six, depending on the boundary condition used. Obviously a thorough understanding of dynamic interactions between inlets and compressors/fans is required to provide the proper boundary condition. To aid in this understanding and to help evaluate possible boundary conditions, an inlet-engine experiment was conducted at the University of Cincinnati. The interaction of acoustic pulses, generated in the inlet, with the engine were investigated. Because of the availability of experimental data for validation, it was decided to simulate the experiment using CFD. The philosophy here is that the inlet-engine system is best simulated by coupling (existing) specialized CFD component-codes. The objectives of this work were to aid in a better understanding of inlet-compressor interaction physics and the formulation of a more realistic compressor-face boundary condition for time-accurate CFD simulations of inlets. Previous simulations have used 1-D Euler engine simulations in conjunction with 1-D Euler and axisymmetric Euler inlet simulations. This effort is a first step toward CFD simulation of an entire engine by coupling multidimensional component codes.

Cole, Gary↗

DOE OSTI2023

Design, fabrication, and testing of a water-cooled tungsten-foam high-heat flux plasma-facing module

Here, we present a comprehensive study detailing the design, fabrication and testing a new modular “finger” component, featuring a hexagonal tungsten foam armor tile bonded to the top surface of the water-cooled finger unit. The mechanical, thermal, and particle transport properties of the tungsten foam armor were determined for a wide range of porosity and cell size, and then combined in an equivalent solid material with “effective” properties suitable for large-scale simulations. A series of 3-D multiphysics simulations for coupled thermal and mechanical behavior of the “finger” module are used to optimize the design before fabrication. The simulation results show that, for the expected experimental conditions, a safe range of heat flux and foam porosity is possible for both water-cooling and helium-cooling. Based on these multiphysics simulations, an optimum finger cooling module has been fabricated at Ultramet, Inc. A series of experiments were designed to study the thermomechanical performance of the “finger” unit under steady-state and transient thermal loading at surface heat flux up to 16 MW/m 2 in the High Energy Flux Test facility (HEFTY) at UCLA. Testing conditions included low-power, steady-state plasma exposure at 6 MW/m 2 , followed by severe high heat flux cycles at 16 MW/m 2 . Results of these tests are explained through comparisons with multiphysics simulations. To eliminate the effects of thermomechanical damage carried out on a module on its thermo-mechanical response on a subsequent test, three different yet identically designed and fabricated finger modules were tested. The results show that the current design is capable of cooling the walls of fusion devices at surface heat flux up to 6 MW/m 2 without failure, and that the failure heat flux limit is below 16 MW/m 2 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Accelerating Lipidomic Method Development through in Silico Simulation

Judicious selection of mass spectrometry (MS) acquisition parameters is essential for effectively profiling the broad diversity and dynamic range of biomolecules. Typically, acquisition parameters are individually optimized to maximally characterize analytes from each new sample matrix. This time-consuming process often ignores the synergistic relationship between MS method parameters, producing suboptimal results. Here in this paper, we detail the creation of an algorithm which accurately simulates LC-MS/MS lipidomic data acquisition performance for a benchtop quadrupole-Orbitrap MS system. By coupling this simulation tool with a genetic algorithm for constrained parameter optimization, we demonstrate the efficient identification of LC-MS/MS method parameter sets individually suited for specific sample matrices. Finally, we utilize the in silico simulation to examine how continued developments in MS acquisition speed and sensitivity will further increase the power of MS lipidomics as a vital tool for impactful biochemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

Downscaling GISS ModelE Boreal Summer Climate over Africa

The study examines the perceived added value of downscaling atmosphere-ocean global climate model simulations over Africa and adjacent oceans by a nested regional climate model. NASA/Goddard Institute for Space Studies (GISS) coupled ModelE simulations for June- September 1998-2002 are used to form lateral boundary conditions for synchronous simulations by the GISS RM3 regional climate model. The ModelE computational grid spacing is 2deg latitude by 2.5deg longitude and the RM3 grid spacing is 0.44deg. ModelE precipitation climatology for June-September 1998-2002 is shown to be a good proxy for 30-year means so results based on the 5-year sample are presumed to be generally representative. Comparison with observational evidence shows several discrepancies in ModelE configuration of the boreal summer inter-tropical convergence zone (ITCZ). One glaring shortcoming is that ModelE simulations do not advance the West African rain band northward during the summer to represent monsoon precipitation onset over the Sahel. Results for 1998-2002 show that onset simulation is an important added value produced by downscaling with RM3. ModelE Eastern South Atlantic Ocean computed sea-surface temperatures (SST) are some 4 K warmer than reanalysis, contributing to large positive biases in overlying surface air temperatures (Tsfc). ModelE Tsfc are also too warm over most of Africa. RM3 downscaling somewhat mitigates the magnitude of Tsfc biases over the African continent, it eliminates the ModelE double ITCZ over the Atlantic and it produces more realistic orographic precipitation maxima. Parallel ModelE and RM3 simulations with observed SST forcing (in place of the predicted ocean) lower Tsfc errors but have mixed impacts on circulation and precipitation biases. Downscaling improvements of the meridional movement of the rain band over West Africa and the configuration of orographic precipitation maxima are realized irrespective of the SST biases.

Regional climate models↗