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DOE OSTI2012

Problem Specification for FY12 Modeling of UNF During Extended Storage

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program of the Advanced Modeling and Simulation Office (AMSO) of the US Department of Energy, Office of Nuclear Energy (DOE/NE) has invested in the initial extension and application of advanced nuclear simulation tools to address relevant needs in evaluating the performance of used nuclear fuel (UNF) during extended periods of dry storage. There are many significant challenges associated with the prediction of the behavior of used fuel during extended periods of dry storage and subsequent transportation. The initial activities are focused on integrating with the Used Fuel Disposition (UFD) Campaign of the DOE/NE and a demonstration that the Advanced Multi-Physics (AMP) Nuclear Fuel Performance code (AMPFuel) for modeling the mechanical state of the cladding after decades of storage. This initial focus will model the long-term storage of the UNF and account for the effect, and generation, of radially and circumferentially oriented hydride precipitates within the cladding and predict the end of storage (EOS) mechanical state (stress, strain) of the cladding. Predicting the EOS state of the cladding is significant because it (1) provides an estimate of the margin to failure of the cladding during nominal storage operation and it (2) establishes the initial state of the fuel for post-storage transportation. Because there are significant uncertainties associated with the storage conditions, hydride precipitate formation, and the beginning of storage (BOS) condition of the UNF, this will also allow for the development of a rigorous capability to evaluate the relative sensitivities of the uncertainties and can help to guide the experimental and analysis efforts of the UFD Campaign. This document is focused on specifying the problem that will be solved with AMPFuel. An associated report, documents the specifics of the constitutive model that will be developed and implemented in AMPFuel to account for the presence and predict the generation of the hydride precipitates. This report satisfies the deliverable for the DOE Office of Nuclear Energy, Advanced Modeling and Simulation Office, milestone M3MS-12OR0605083, 'Definition of Problem Specification,' which defines the problem to be solved that will satisfy milestone M2MS-12OR0605081, 'Demonstration of the Advanced Multi-Physics (AMP) Nuclear Fuel Performance code for modeling UFD.' This document should provide sufficient detail to model a high burnup pressurized water reactor (PWR) fuel rod to provide an estimate of the end of storage (EOS) mechanical state of the cladding. The fuel rod and irradiation history are based on seven cycles of irradiation in the CP and L H.B. Robinson nuclear reactor, which achieved a discharge burnup of 66.682 MWd/kgU. The fuel has been experimentally examined for storage conditions by Argonne National Laboratory for the NRC. In addition, we have compiled a list of key factors that have been shown to strongly influence the EOS state of the fuel and have identified baseline values and ranges of uncertainties that will be considered. The simulations that will be performed have been described in detail and include the modeling assumptions and boundary conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2004

A Hierarchical Approach to Fracture Mechanics

Recent research conducted under NASA LaRC's Creativity and Innovation Program has led to the development of an initial approach for a hierarchical fracture mechanics. This methodology unites failure mechanisms occurring at different length scales and provides a framework for a physics-based theory of fracture. At the nanoscale, parametric molecular dynamic simulations are used to compute the energy associated with atomic level failure mechanisms. This information is used in a mesoscale percolation model of defect coalescence to obtain statistics of fracture paths and energies through Monte Carlo simulations. The mathematical structure of predicted crack paths is described using concepts of fractal geometry. The non-integer fractal dimension relates geometric and energy measures between meso- and macroscales. For illustration, a fractal-based continuum strain energy release rate is derived for inter- and transgranular fracture in polycrystalline metals.

Saether, Erik↗

DOE OSTI2024

Impact of composition and symmetry energy on the temperature of quasiprojectiles simulated with antisymmetrized molecular dynamics

The equation of state describes the emergent physical properties of matter. Experimental data is needed to help constrain the equation of state for nuclear matter. These constraints can help distinguish between an “asy-stiff” and an “asy-soft” equation of state, which has astrophysical implications. One path to help constrain the models is to analyze the nuclear caloric curve; some experiments have shown dependence on neutron excess, and may thus be sensitive to the asymmetry. A difference in the caloric curve based on the asymmetry of the reconstructed quasiprojectile (QP) had been observed using 70 Zn on 70 Zn at 35 MeV/nucleon taken with the NIMROD array. Antisymmetrized molecular dynamics calculations were performed for the same system and deexcited with gemini++. Both Gogny (asy-soft) and Gogny-as (asy-stiff) data sets were generated. The particles were then filtered based on detector geometric acceptance and thresholds. From the accepted particles, the excitation energy and temperature were calculated in the same way as for experimental data. Additionally, filter effects on the observed nuclear caloric curves were investigated. A tendency for the asy-stiff nuclear caloric curves to have higher temperatures than their asy-soft counterparts was observed for a number of probes. In addition, some probes may show sensitivity to the reconstructed composition of the QP, but this is inconclusive due to high statistical fluctuations and a large dependence on the exact method of event selection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Implementation and Verification of Cable Bending Stiffness in MoorDyn

The relatively large motions experienced by floating wind turbines and wave energy converters pose a challenge for power cables, whose internal components provide significant bending resistance and are sensitive to deformation. The behavior and associated design considerations of power cables in these highly dynamic applications make coupled analysis relevant for design. Bending stiffness capabilities have recently been added to the lumped-mass mooring dynamics model MoorDyn to enable simulation of dynamic power cables. MoorDyn is a common modeling choice for floating wind energy simulation (often coupled with OpenFAST) and floating wave energy converter simulation (often coupled with WEC-Sim) but the model’s previous line elasticity formulation only considered axial stiffness. To properly capture the dynamics of power cables, a bending stiffness model has been added that approximates cable curvature based on the difference in tangent vectors of adjacent elements. The resulting bending moment is realized by applying forces on adjacent nodes, enabling cable modeling while leaving the underlying lumped-mass formulation unchanged. In this paper, the new bending stiffness implementation is verified in static conditions against analytical solutions and then in a dynamic power cable scenario in comparison with the commercial simulator OrcaFlex. The dynamic scenario uses prescribed motions and includes wave loadings on the cable. Results indicate correct implementation of bending stiffness and show close agreement with OrcaFlex.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2025

ExaWind benchmark repository for wind energy high-fidelity modeling and simulation

Explore the source record for details and available documents.

Cheung, Lawrence Chih-Hui [Sandia National Laborat↗

DOE OSTI2020

Leveraging Real-World Driving Data for Design and Impact Evaluation of Energy Efficient Control Strategies

Modeling and simulation are crucial in the development of advanced energy efficient control strategies. Utilizing real-world driving data as the underlying basis for control design and simulation lends veracity to projected real-world energy savings. Standardized drive cycles are limited in their utility for evaluating advanced driving strategies that utilize connectivity and on-vehicle sensing, primarily because they are typically intended for evaluating emissions and fuel economy under controlled conditions. Real-world driving data, because of its scale, is a useful representation of various road types, driving styles, and driving environments. The scale of real-world data also presents challenges in effectively using it in simulations. A fast and efficient simulation methodology is necessary to handle the large number of simulations performed for design analysis and impact evaluation of control strategies. In this study, two methods are presented of leveraging real-world data in both design optimization of energy efficient control strategies and in evaluating the real-world impact of those control strategies upon large-scale deployment. Through these methodologies, strategies with highest impact on energy savings were selected to be implemented as control algorithms. The developed algorithms were incorporated into a vehicle dynamics and powertrain control architecture implemented on a Cadillac CT6 demonstration vehicle. The control algorithms were then exercised on real-world driving scenarios to determine their impact on collective energy savings. The methodology utilizes the large-scale driving data sets maintained by the National Renewable Energy Laboratory to extract real-world driving scenarios and efficient simulation software tools. The insights obtained through this research help in guiding technology selection for energy efficient driving controls.

ARPA-E↗

DOE OSTI2013

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-γ equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-γ approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Dependence of radiation belt simulations to assumed radial diffusion rates tested for two empirical models of radial transport

Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons, which makes it very important for nowcasting and forecasting space weather models. In this paper, we investigate the sensitivity of the two parameterizations of the radial diffusion of Brautigam and Albert (2000) and Ozeke et al. (2014) on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following Brautigam and Albert (2000) and Ozeke et al. (2014), we first perform 1-D radial diffusion simulations. Comparison of the simulation results with observations shows that the difference between simulations with either radial diffusion parameterization is small. To take into account effects of local acceleration and loss, we perform 3-D simulations, including pitch angle, energy, and mixed diffusion. We found that the results of 3-D simulations are even less sensitive to the choice of parameterization of radial diffusion rates than the results of 1-D simulations at various energies (from 0.59 to 1.80 MeV). This result demonstrates that the inclusion of local acceleration and pitch angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable simulations conducted with different radial diffusion parameterizations. Finally, we also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Characterisation of a MeV Bremsstrahlung x-ray source produced from a high intensity laser for high areal density object radiography

Results of an experiment to characterise a MeV Bremsstrahlung x-ray emission created by a short (<10 ps) pulse, high intensity (1.4 × 10{sup 19} W/cm{sup 2}) laser are presented. X-ray emission is characterized using several diagnostics; nuclear activation measurements, a calibrated hard x-ray spectrometer, and dosimeters. Results from the reconstructed x-ray energy spectra are consistent with numerical simulations using the PIC and Monte Carlo codes between 0.3 and 30 MeV. The intense Bremsstrahlung x-ray source is used to radiograph an image quality indicator (IQI) heavily filtered with thick tungsten absorbers. Observations suggest that internal features of the IQI can be resolved up to an external areal density of 85 g/cm{sup 2}. The x-ray source size, inferred by the radiography of a thick resolution grid, is estimated to be approximately 400 μm (full width half maximum of the x-ray source Point Spread Function)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Direct observation of coherence transfer and rotational-to-vibrational energy exchange in optically centrifuged CO2 super-rotors

Abstract Optical centrifuges are laser-based molecular traps that can rotationally accelerate molecules to energies rivalling or exceeding molecular bond energies. Here we report time and frequency-resolved ultrafast coherent Raman measurements of optically centrifuged CO 2 at 380 Torr spun to energies beyond its bond dissociation energy of 5.5 eV ( J max = 364, E rot = 6.14 eV, E rot / k B = 71, 200 K). The entire rotational ladder from J = 24 to J = 364 was resolved simultaneously which enabled a more accurate measurement of the centrifugal distortion constants for CO 2 . Remarkably, coherence transfer was directly observed, and time-resolved, during the field-free relaxation of the trap as rotational energy flowed into bending-mode vibrational excitation. Vibrationally excited CO 2 ( ν 2 > 3) was observed in the time-resolved spectra to populate after 3 mean collision times as a result of rotational-to-vibrational (R-V) energy transfer. Trajectory simulations show an optimal range of J for R-V energy transfer. Dephasing rates for molecules rotating up to 5.5 times during one collision were quantified. Very slow decays of the vibrational hot band rotational coherences suggest that they are sustained by coherence transfer and line mixing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Efficient Coupling of Monte-Carlo Neutral and Fluid Plasma Models

The objective of this project was to develop an efficient scheme to couple kinetic Monte-Carlo (MC) neutral-species and fluid plasma-(charged-) species codes for the simulation of transport in the outer edge region of magnetic fusion energy (MFE) edge simulation. There was a need for improvement over existing plasma-neutral transport codes, which are either all-fluid, and insufficiently accurate in some important regimes, or very slow due to their use of simple explicit (operator-split) coupling.The resulting capability will be of great value in the interpretation and design of present-day and future MFE plasma devices (e.g., ITER). We developed and demonstrated several new algorithms that can greatly accelerate coupling between numerical code/model compon ents where the coupling introduces numerical “stiffness” and where there is a Monte-Carlo component.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

Nozzle performance calibration and turbomachinery operational analysis of Turbo-Powered Simulators (TPS) for the NASA-Langley EET propulsion airframe integration investigation

The Boeing flight simulator chamber facility energy efficient transport (EET) propulsion/airframe integration investigation was tested. Two turbopowered simulators (TPS) were calibrated with four different nacelle configurations. Two nacelle configurations were calibrated on each TPS, each calibration simulating the full nozzle pressure ratio range encountered in a one atmosphere total pressure wind tunnel operating over a Mach number range from 0.70 to 0.90 Mach. The results of the calibration test are in the form of velocity and discharge coefficient which is used in determining the simulator thrust while the TPS is operating in the wind tunnel.

Rowe, R. K.↗

DOE OSTI2017

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

The structure of liquid water as a function of temperature is explored through the modeling of infrared and Raman spectra along with structural order parameters calculated from classical and quantum molecular dynamics simulations with the MB-pol many-body potential energy function. The magnitude of nuclear quantum effects is also monitored by comparing the vibrational spectra obtained from classical and centroid molecular dynamics, both in intensities and peak positions. The observed changes in spectral activities are shown to reflect changes in the underlying structure of the hydrogen-bond network and are found to be particularly sensitive to many-body effects in the representation of the electrostatic interactions. As a whole, good consensus is found with the experimental spectra, which provides further evidence for the accuracy of MB-pol in predicting the properties of water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Incorporating Residential Smart Electric Vehicle Charging in Home Energy Management Systems: Preprint

Electric vehicles are expected to drastically increase residential electricity consumption and provide a significant source of flexible demand. Aggregating smart EV charge controllers with other smart home devices through a home energy management system can lead to more optimal outcomes that benefit homeowners, utilities, and grid operators. Control strategies must account for occupant convenience by considering the need for fully charged EVs at any time of day. In this paper, we develop an EV charging framework that accounts for occupant convenience using OCHRE, a residential energy model, and foresee, a home energy management system. We simulate a community with high EV penetration and show that integrated, smart EV charging reduces peak demand and smooths night-time energy consumption. Simulation results show that the proposed control strategy nearly eliminates peak period EV charging and reduces the daily peak demand from EVs by 23%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1979

Solar simulator test facility

Discusses facility constructed at Marshall Space Flight Center to evaluate performance of solar energy collectors under simulated outdoor conditions. Facility simulates sunfall properties such as radiation intensity, spectrum, collimation, uniformity, and direction.

Humphries, W. R.↗

DOE OSTI2019

Evaluation of Clouds in Version 1 of E3SM Atmosphere Model with Satellite and Simulators

This study systematically evaluates clouds simulated by the Energy Exascale Earth System Model (E3SM) Atmosphere Model version one (EAMv1) against satellite and ground-based cloud observations. Both low (1°) and high (0.25°) resolution EAMv1 configurations generally underestimate clouds in low and midlatitutes and overestimate clouds in the Arctic although the error is smaller in the high-resolution model. The underestimate of clouds is due to the underestimate of optically thin to intermediate clouds. EAMv1 overestimates the optically intermediate to thick clouds. Other model errors include the largely under-predicted stratocumulus along the coasts and high clouds over the tropical deep convection regions. The underestimate of thin clouds results in too much LW radiation being emitted to space and too little SW radiation being reflected back to space while the overestimate of optically intermediate and thick clouds leads to too little LW radiation being emitted to space and too much SW radiation being reflected back to space. EAMv1 shows better skill in reproducing the observed distribution of clouds and their properties and has smaller radiatively relevant errors in the distribution of clouds than most of the CFMIP2 models. It produces more supercooled liquid cloud fraction than CAM5 and most CMIP5 models owing to a new ice nucleation scheme and a reduction of ice deposition growth rate. It simulates the diurnal variation of clouds during the summer season at SGP qualitatively well, with both the evolution of shallow clouds and the nocturnal peak in high clouds well captured, however, it largely overestimates the observed magnitude.

Zhang, Yuying↗

DOE OSTI2024

Population-level Dark Energy Constraints from Strong Gravitational Lensing using Simulation-Based Inference

In this work, we present a scalable approach for inferring the dark energy equation-of-state parameter ($w$) from a population of strong gravitational lens images using Simulation-Based Inference (SBI). Strong gravitational lensing offers crucial insights into cosmology, but traditional Monte Carlo methods for cosmological inference are computationally prohibitive and inadequate for processing the thousands of lenses anticipated from future cosmic surveys. New tools for inference, such as SBI using Neural Ratio Estimation (NRE), address this challenge effectively. By training a machine learning model on simulated data of strong lenses, we can learn the likelihood-to-evidence ratio for robust inference. Our scalable approach enables more constrained population-level inference of $w$ compared to individual lens analysis, constraining $w$ to within $1\sigma$.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Population-level Dark Energy Constraints from Strong Gravitational Lensing using Simulation-Based Inference

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗