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DOE OSTI2015

Summary of BISON Development and Validation Activities - NEAMS FY15 Report

The objective of the NEAMS ToolKit is to develop a “pellet-to-plant” simulation capability useful for predicting performance and safety for a broad range of nuclear reactor power systems. The NEAMS ToolKit has been organized into a Fuels Product Line (FPL) and a Reactor Product Line (RPL) and is modular in design. Within the FPL, a multiscale approach has been adopted in which simulations of fuel performance at the engineering scale are informed by material property and irradiation performance models developed from mesoscale simulations of microstructural evolution. The focus in this report is on development and validation of the engineering-scale fuel performance analysis tool within the FPL, which is BISON. This summary report contains an overview of work performed under the work package enti- tled “FY2015 NEAMS INL-Engineering Scale Fuel Performance & Interface with RPL Tools.” A first chapter identifies the specific FY-15 milestones, providing a basic description of the asso- ciated work and references to related detailed documentation. Where applicable, a representative technical result is provided. A second chapter summarizes major additional accomplishments including 1) a BISON validation paper, 2) a multiphysics coupling paper, 3) application of BI- SON to Reactivity Insertion Accident analysis and 4) use of BISON for uncertainity analysis in fuel modeling. A final chapter outlines FY-16 future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Coupled neutronic-thermal-hydraulic simulations of the European SFR core

Within the European SFR (Sodium-cooled Fast Reactor) - Safety Measures Assessment and Research Tools (ESFR-SMART) project, steady-state coupled simulation of the ESFR core has been performed using several core analysis packages, with the objective of quantifying the coupling effect. Focus is on the fuel Doppler effect and coolant expansion effect. Standalone neutronics calculations in TRACE/PARCS (PSI), DYN3D (HZDR) and WIMS (Jacobs) showed superb agreement with the reference Serpent power distribution (root mean square - rms discrepancies of 1.3%, 1.5% and 0.7% respectively). Results for COUNTHER (CIEMAT) were also in reasonable agreement, but with a somewhat higher discrepancy of 3.7%. Temperature distributions from thermal-hydraulic calculations were also compared and are found to be in good agreement. The effect of Doppler and coolant density feedback on core power distribution was predicted by TRACE/PARCS, DYN3D and WIMS to be between 0.4% and 0.8% rms difference in assembly powers. Reactivity coefficients for perturbations in the inlet temperature, flow rate and core power were shown to be negative for these three codes, with values of roughly -0.5 pcm/C. degree, -0.3 pcm/C. degree and -3.5 pcm/C. degree respectively. A preliminary investigation of differential thermal expansion effects indicates that this may have a significant effect on core power distribution of a few %, greater than anticipated a priori and may warrant inclusion in coupled core analysis to ensure the accurate calculation of power distributions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Transient Stability Assessment of Multi-Machine Multi-Converter Power Systems

Transmission faults caused by recent wildfires in California induced the disconnection of utility-scale converters in photovoltaic (PV) power plants. Postmortem investigations reported that tripping commands were caused by phase-locked loops (PLLs) and dc-side dynamics, which are typically unmodeled in transient stability studies. Since existing simulation packages rely on simplified models that neglect these dynamics, they have a limited capability to predict converter behavior during faults. To address this shortcoming, we set forth a positive-sequence model for PV power plants that is derived from physics and controls first principles. As seen on utility-scale three-phase converters, the model includes PLLs, dc-side dynamics, and closed-loop controllers. Instances of the developed model are integrated into illustrative power systems containing also conventional generators. Numerical simulations of the obtained multi-machine multi-converter power systems are assessed via a suitable set of stability and performance metrics.

14 SOLAR ENERGY↗

NASA NTRS2014

Development and Implementation of Dynamic Scripts to Support Local Model Verification at National Weather Service Weather Forecast Offices

Local modeling with a customized configuration is conducted at National Weather Service (NWS) Weather Forecast Offices (WFOs) to produce high-resolution numerical forecasts that can better simulate local weather phenomena and complement larger scale global and regional models. The advent of the Environmental Modeling System (EMS), which provides a pre-compiled version of the Weather Research and Forecasting (WRF) model and wrapper Perl scripts, has enabled forecasters to easily configure and execute the WRF model on local workstations. NWS WFOs often use EMS output to help in forecasting highly localized, mesoscale features such as convective initiation, the timing and inland extent of lake effect snow bands, lake and sea breezes, and topographically-modified winds. However, quantitatively evaluating model performance to determine errors and biases still proves to be one of the challenges in running a local model. Developed at the National Center for Atmospheric Research (NCAR), the Model Evaluation Tools (MET) verification software makes performing these types of quantitative analyses easier, but operational forecasters do not generally have time to familiarize themselves with navigating the sometimes complex configurations associated with the MET tools. To assist forecasters in running a subset of MET programs and capabilities, the Short-term Prediction Research and Transition (SPoRT) Center has developed and transitioned a set of dynamic, easily configurable Perl scripts to collaborating NWS WFOs. The objective of these scripts is to provide SPoRT collaborating partners in the NWS with the ability to evaluate the skill of their local EMS model runs in near real time with little prior knowledge of the MET package. The ultimate goal is to make these verification scripts available to the broader NWS community in a future version of the EMS software. This paper provides an overview of the SPoRT MET scripts, instructions for how the scripts are run, and example use cases.

Zavordsky, Bradley↗

NASA NTRS2014

Development and Implementation of Dynamic Scripts to Support Local Model Verification at National Weather Service Weather Forecast Offices

Zavodsky, Bradley↗

DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗

NASA NTRS1979

Water vapor differential absorption lidar development and evaluation

A ground-based differential absorption lidar (DIAL) system is described which has been developed for vertical range-resolved measurements of water vapor. The laser transmitter consists of a ruby-pumped dye laser, which is operated on a water vapor absorption line at 724.372 nm. Part of the ruby laser output is transmitted simultaneously with the dye laser output to determine atmospheric scattering and attenuation characteristics. The dye and ruby laser backscattered light is collected by a 0.5-m diam telescope, optically separated in the receiver package, and independently detected using photomultiplier tubes. Measurements of vertical water vapor concentration profiles using the DIAL system at night are discussed, and comparisons are made between the water vapor DIAL measurements and data obtained from locally launched rawinsondes. Agreement between these measurements was found to be within the uncertainty of the rawinsonde data to an altitude of 3 km. Theoretical simulations of this measurement were found to give reasonably accurate predictions of the random error of the DIAL measurements. Confidence in these calculations will permit the design of aircraft and Shuttle DIAL systems and experiments using simulation results as the basis for defining lidar system performance requirements

Browell, E. V.↗

DOE OSTI2022

OPF-Learn: An Open-Source Framework for Creating Representative AC Optimal Power Flow Datasets: Preprint

Increasing levels of renewable generation motivate a growing interest in data-driven approaches for AC optimal power flow (AC OPF) to manage uncertainty. However, a lack of disciplined dataset creation and benchmarking prohibits useful comparison between approaches in the literature. To instigate confidence, models must be able to reliably predict solutions across a wide range of operating conditions. This paper develops the OPF-Learn package for Julia and Python which uses a computationally efficient approach to create representative datasets that span a wide spectrum of the AC OPF feasible region. Load profiles are uniformly sampled from a convex set that contains the AC OPF feasible set. For each infeasible point found, the convex set is reduced using infeasibility certificates, found by utilizing properties of a relaxed formulation. The framework is shown to generate datasets which are more representative of the entire feasible space versus traditional techniques seen in the literature, improving machine learning model performance.

dataset↗

DOE OSTI2022

CoLoRe: fast cosmological realisations over large volumes with multiple tracers

We present CoLoRe, a public software package to efficiently generate synthetic realisations of multiple cosmological surveys.CoLoRe can simulate the growth of structure with different degrees of accuracy, with the current implementation supporting lognormal fields, first, and second order Lagrangian perturbation theory.CoLoRe simulates the density field on an all-sky light-cone up to a desired maximum redshift, and uses it to generate multiple 2D and 3D maps: galaxy positions and velocities, lensing (shear, magnification, convergence), integrated Sachs-Wolfe effect, line intensity mapping, and line of sight skewers for simulations of the Lyman-α forest. We test the accuracy of the simulated maps against analytical theoretical predictions, and showcase its performance with a multi-survey simulation including DESI galaxies and quasars, LSST galaxies and lensing, and SKA intensity mapping and radio galaxies. We expect CoLoRe to be particularly useful in studies aiming to characterise the impact of systematics in multi-experiment analyses, quantify the covariance between different datasets, and test cross-correlation pipelines for near-future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Simulation of X-ray Hartmann wavefront sensing with the Synchrotron Radiation Workshop

X-ray wavefront measurement is an important beam diagnostic tool, especially for the diffraction-limited X-ray beam. These in situ diagnostics give a better understanding of beam imperfections, and they enable feedback for possible corrections and/or optical alignment improvements. Hartmann wavefront sensing is one of the promising techniques to perform in situ X-ray wavefront measurements. In this work, a simulation tool of the X-ray Hartmann Wavefront Sensor (HWS) is developed under the Synchrotron Radiation Workshop (SRW) framework. Using this new simulation capability, one can take advantage of the full SRW package to simulate Hartmann wavefront sensing with the beam traveling from the X-ray source to the sample through different X-ray optical components. This SRW HWS simulation tool can help to optimize the wavefront sensor parameters for a specific X-ray energy range. It can also simulate an in situ wavefront measurement experiment with a particular beamline optical layout and predict the expected results of the wavefront measurement under different beamline configurations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A coupled fluid-mechanical workflow to simulate the directed energy deposition additive manufacturing process

Simulation of additive manufacturing processes can provide essential insight into material behavior, residual stress, and ultimately, the performance of additively manufactured parts. In this work, we describe a new simulation based workflow utilizing both solid mechanics and fluid mechanics based formulations within the finite element software package SIERRA (Sierra Solid Mechanics Team in Sierra/Solid Mechanics 4.52 User’s Guide SAND2019-2715. Technical report, Sandia National Laboratories, 2011) to enable integrated simulations of directed energy deposition (DED) additive manufacturing processes. In this methodology, a high-fidelity fluid mechanics based model of additive manufacturing is employed as the first step in a simulation workflow. This fluid model uses a level set field to track the location of the boundary between the solid material and background gas and precisely predicts temperatures and material deposition shapes from additive manufacturing process parameters. Next, the resulting deposition shape and temperature field from the fluid model are then mapped into a solid mechanics formulation to provide a more accurate surface topology for radiation and convection boundary conditions and a prescribed temperature field. Solid mechanics simulations are then conducted to predict the evolution of material stresses and microstructure within a part. By combining thermal history and deposition shape from fluid mechanics with residual stress and material property evolutions from solid mechanics, additional fidelity and precision are incorporated into additive manufacturing process simulations providing new insight into complex DED builds.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Waste Management Analyses for Spent Structures at SNS - Paper 106

The Spallation Neutron Source (SNS) in Oak Ridge, Tennessee, is an accelerator driven neutron scattering facility for materials research. Presently, the SNS operates at 1.2 megawatt (MW) proton beam power incident on a mercury target with a proton beam energy of 1 GeV and 60 Hz repetition rate. The SNS consists of an accelerator facility, target facility, and a world-class suite of neutron scattering instruments supporting material, life-science and fundamental physics research. According to the SNS operations plan, some components are replaced when they reach their end-of-life due to radiation induced material damage or burn-up, or because of mechanical failure. During operation, these components, especially those in proximity to the target, are exposed to a radiation environment and build up significant activity during their service lifetime. All these components must be safely removed, placed in a container/package for storage, and ultimately transported offsite for disposal. An accurate estimate of the radionuclide inventory is performed assuming realistic irradiation history and decay time in order to classify a spent component. On the basis of a calculated radionuclide inventory, the spent component is classified, and an appropriate cask/package for transport and storage is suggested. After the choice for the container is made, radiation transport calculations are performed for the facility component placed inside the container, to ensure that the container is compliant with waste management regulations. When necessary, additional shielding is added. For each spent component before it goes out of the SNS site, supporting documentation is produced with a radionuclide inventory prediction, dose rate analyses and, if required, additional shielding. A dose rate analyses for the exposure prediction of personnel during components change out are performed as well. Most of the effort is concentrated on the target facility components such as target, proton beam window (PBW) and core vessel insert (CVI) plugs because of severe radiation conditions. Additionally, analyses are performed for the accelerator facility components, which are removed from the facility. Activation analyses and residual dose rates analyses are performed to support safe handling of SNS spent components at the SNS site and during transport to the waste disposal site. On the basis of the calculated radionuclide inventories, spent components characterized and classified with respect to waste management guidelines, and activity-based determinations are made regarding appropriate packaging for transport. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions of Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Integrated modeling of LHCD experiment on Alcator C-Mod

Recent progress in integrating the latest LHCD model based on ray-tracing into the Integrated Plasma Simulator (IPS) is reported. IPS, a python based framework for time dependent tokamak simulation, was expanded recently to incorporate LHCD simulation using GENRAY/CQL3D (ray-tracing/3D Fokker-Planck package). Using GENRAY/CQL3D in the IPS framework, it becomes possible to include parasitic LHCD power loss near the plasma edge, which was found to be important in experiments particularly at high density as expected on reactors. Moreover, it allows for evolving the velocity distribution function in 4 D (ν{sub ∥}, ν⊥, r/a, t) space self-consistently. In order to validate the code, IPS is applied to LHCD experiments on Alctor C-Mod. In this paper, a LHCD experiment performed at the density of n{sub e}∼0.5×10{sup 20}m{sup −3} where good LHCD efficiency and the development of internal transport barrier (ITB) was reported, is modelled in a predictive mode and the result is compared with experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Thermomechanical Stress and Creep-Fatigue Analysis of a High-Temperature Prototype Receiver for Heating Particles

This work presents a three-dimensional (3D) thermomechanical model of a prototype-scale enclosed light trapping solar receiver for heating particles. Results of the thermoelastic model are used to estimate receiver lifetime under maximum flux conditions. A computational fluid dynamics (CFD) model is first developed to predict the temperature fields in a multi-panel assembly under steady operating conditions. Solar flux distributions on the receiver are obtained from the software package SolTrace and applied to the 3D thermal model. The subsequent particle heating is captured through a simplified 1D energy balance. Panel reradiation is considered through a surface-to-surface radiation model and natural convection loss to the surrounding air is captured in a representative fluid domain surrounding the receiver. The resulting temperature fields from the CFD analysis are used as inputs for a thermoelastic mechanical model with representative boundary conditions. With the resultant temperature and stress fields, a creep-fatigue damage and lifetime analysis is performed using the linear damage accumulation (LDA) theory. The Manson-Coffin formula and Larson Miller correlation are used to calculate the fatigue and creep, respectively. A maximum damage (corresponding to a 30-year service life) is defined for design assessment. The model was first developed and verified in detail by comparing with published results in the literature (temperature and stress profiles and distributions, and creep/fatigue damage fractions) for tubular solar receivers with supercritical carbon dioxide as the working fluid. It was then implemented to model a planar-cavity receiver with various design parameters. Specifically, three different design geometries are considered, and the results show that a maximum temperature of approximately 1200 K could be reached for each design with the given incident solar flux, with the main difference being the distribution of these temperatures. Preliminary resulting stresses for the small-scale prototype without design optimization vary from 20 MPa to 250 MPa for each design, with the maximum stresses occurring on the front face and concave geometry on the side of the panel. In future work, the developed methodology shown here will be applied to analyze a full-scale (50-150 MWth) receiver.

concentrated solar power↗

NASA NTRS2014

Numerical Simulations For the F-16XL Aircraft Configuration

Numerical simulations of flow around the F-16XL are presented as a contribution to the Cranked Arrow Wing Aerodynamic Project International II (CAWAPI-II). The NASA Tetrahedral Unstructured Software System (TetrUSS) is used to perform numerical simulations. This CFD suite, developed and maintained by NASA Langley Research Center, includes an unstructured grid generation program called VGRID, a postprocessor named POSTGRID, and the flow solver USM3D. The CRISP CFD package is utilized to provide error estimates and grid adaption for verification of USM3D results. A subsonic high angle-of-attack case flight condition (FC) 25 is computed and analyzed. Three turbulence models are used in the calculations: the one-equation Spalart-Allmaras (SA), the two-equation shear stress transport (SST) and the kε turbulence models. Computational results, and surface static pressure profiles are presented and compared with flight data. Solution verification is performed using formal grid refinement studies, the solution of Error Transport Equations, and adaptive mesh refinement. The current study shows that the USM3D solver coupled with CRISP CFD can be used in an engineering environment in predicting vortex-flow physics on a complex configuration at flight Reynolds numbers.

Elmiligui, Alaa A.↗

DOE OSTI2017

Methodology and Software for Gross Defect Detection of Spent Nuclear Fuel at the Atucha-I Reactor [Novel Methodology and Software for Spent Fuel Gross Defect Detection at the Atucha-I Reactor]

Here, fuel assemblies in the spent fuel pool are stored by suspending them in two vertically stacked layers at the Atucha Unit 1 nuclear power plant (Atucha-I). This introduces the unique problem of verifying the presence of fuel in either layer without physically moving the fuel assemblies. Given that the facility uses both natural uranium and slightly enriched uranium at 0.85 wt% 235 U and has been in operation since 1974, a wide range of burnups and cooling times can exist in any given pool. A gross defect detection tool, the spent fuel neutron counter (SFNC), has been used at the site to verify the presence of fuel up to burnups of 8000 MWd/t. At higher discharge burnups, the existing signal processing software of the tool was found to fail due to nonlinearity of the source term with burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗