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DOE OSTI2022

The influence of particle size on the fluid dynamics of a laser-induced plasma

The interaction of a laser-induced shock wave with nanoparticles and microparticles of aluminum oxide is investigated through experiments and modeling. The chemistry and physics of the interaction between the particles and plasma generated from laser ablation shows similarities and discrete differences for the two particle sizes. For both particle sizes, early stage (< 10 μs) ionization was dominant and evidenced by higher concentrations of Al II. While both sizes exhibit ionization over the same duration, the intensity of emission was greater for nanoparticles indicating greater concentrations of ionized species. Moreover, the dispersion of species was notably more elongated for microparticles while radial dispersion was more pronounced for nanoparticles with elevated drag forces. At later stages (i.e., > 10 μs), oxidation reactions were dominant for both particle sizes, but the same distinctions in flow field were observed and attributed to particle drag. In all stages of interaction, microparticles expand axially with less drag that suppresses their radial expansion. As a result, the dispersion of reactive species was mapped over an up to 80% larger area for nanoparticles relative to microparticles. Results shown here can be applied toward advancing experimental diagnostics and particle-shock wave modeling and simulation efforts for energetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Towards quantum simulations in particle physics and beyond on noisy intermediate-scale quantum devices

We review two algorithmic advances that bring us closer to reliable quantum simulations of model systems in high-energy physics and beyond on noisy intermediate-scale quantum (NISQ) devices. The first method is the dimensional expressivity analysis of quantum circuits, which allows for constructing minimal but maximally expressive quantum circuits. The second method is an efficient mitigation of readout errors on quantum devices. Both methods can lead to significant improvements in quantum simulations, e.g. when variational quantum eigensolvers are used. This article is part of the theme issue ‘Quantum technologies in particle physics’.

Science & Technology - Other Topics↗

DOE OSTI2018

Alfalfa [SWR 18-17]

Alfalfa is a web based software service that implements a virtual building control system using the EnergyPlus simulation as a backend. Conventional building energy simulation is non interactive, meaning that a simulation is started and run to completion without any user input during the simulation. Alfalfa allows a client to start a building simulation, then interactively read sensor locations and dynamically command actuators in realtime. The Alfalfa web service conforms to the Project Haystack standard, which is a specification adopted by many building control system vendors. The service enables Haystack compliant control system vendors to test their control modules and algorithms without the need for a physical building or modifying their hardware and software, enabling faster and cheaper development cycles. Alfalfa has use cases beyond control system testing. One example is building fault detection, where physical building performance can be compared to simulated values in realtime, indicating where there may be a problem in the building. Another use case is informing predictive control systems, where near future events are simulated to premptively guide control decisions in the real building. This software is web based and designed to be self service. Users of Alfalfa can upload an OpenStudio building model and begin communicating with the simulated building without any advanced setup or configuration, as if they were communicating a real building control system. Behind the scenes, Alfalfa makes extensive use of Amazon Web Services, in order to scale from a very small number of users and buildings, to extremely large numbers in a cost effective way.

Benne, Kyle↗

DOE OSTI2023

Models of dislocation glide and strengthening mechanisms in bcc complex concentrated alloys

Abstract The mechanical response of complex concentrated alloys (CCAs) deviates from that of their pure and dilute counterparts due to the introduction of a combinatorially sized chemical concentration dimension. Compositional fluctuations constantly alter the energy landscape over which dislocations move, leading to line roughness and the appearance of defects such as kinks and jogs under stress and temperature conditions where they would ordinarily not exist in pure metals and dilute alloys. The presence of such chemical defects gives rise to atomic-level mechanisms that fundamentally change how CCAs deform plastically at meso- and macroscales. In this article, we provide a review of recent advances in modeling dislocation glide processes in CCAs, including atomistic simulations of dislocation glide using molecular dynamics, kinetic Monte Carlo simulations of edge and screw dislocation motion in refractory CCAs, and phase-field models of dislocation evolution over complex energy landscapes. We also discuss pathways to develop comprehensive simulation methodologies that connect an atomic-level description of the compositional complexity of CCAs with their mesoscopic dislocation-mediated plastic response with an eye toward improved design of CCA with superior mechanical response. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2015

High-Performance Slab-on-Grade Foundation Insulation Retrofits

A more accurate assessment of slab-on-grade foundation insulation energy savings than traditionally possible is now feasible. This has been enabled by advances in whole building energy simulation with 3-dimensional foundation modelling integration at each time step together with an experimental measurement of the site energy savings of SOG foundation insulation. Ten SOG insulation strategies were evaluated on a test building to identify an optimum retrofit insulation strategy in a zone 6 climate (Minneapolis, MN). The optimum insulation strategy in terms of energy savings and cost effectiveness consisted of two components: (a) R-20 XPS insulation above grade, and, (b) R-20 insulation at grade (comprising an outer layer of R-10 insulation and an interior layer of R-12 poured polyurethane insulation) tapering to R-10 XPS insulation at half the below-grade wall height (the lower half of the stem wall was uninsulated).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

High Performance Slab-on-Grade Foundation Insulation Retrofits

?A more accurate assessment of SOG foundation insulation energy savings than traditionally possible is now feasible. This has been enabled by advances in whole building energy simulation with 3-dimensional foundation modelling integration at each time step together with an experimental measurement of the site energy savings of SOG foundation insulation. Ten SOG insulation strategies were evaluated on a test building to identify an optimum retrofit insulation strategy in a zone 6 climate (Minneapolis, MN). The optimum insulation strategy in terms of energy savings and cost effectiveness consisted of two components: (a) R-20 XPS insulation above grade, and, (b) R-20 insulation at grade (comprising an outer layer of R-10 insulation and an interior layer of R-12 poured polyurethane insulation) tapering to R-10 XPS insulation at half the below-grade wall height (the lower half of the stem wall was uninsulated). The optimum insulation strategy was applied to single and multi-family residential buildings in climate zone 4 - 7. The highest site energy savings of 5% was realized for a single family home in Duluth, MN, and the lowest savings of 1.4 % for a 4-unit townhouse in Richmond, VA. SOG foundation insulation retrofit simple paybacks ranged from 18 to 47 years. There are other benefits of SOG foundation insulation resulting from the increase in the slab surface temperatures. These include increased occupant thermal comfort, and a decrease in slab surface condensation particularly around the slab perimeter.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Technology Solutions for New and Existing Homes Case Study: Optimized Slab-on-Grade Foundation Insulation Retrofits

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

FY2017 annual report: Roll-to-Roll Advanced Materials Manufacturing DOE Laboratory Consortium Project

The following report provides a description of the program structure and technical accomplishments made during FY 2017 to overcome challenges for expanding use of R2R technologies and processing for clean energy applications. Technologies are under development that enable enhanced manufacturing of battery electrodes, fuel cells and water separation membranes that take advantage of advancements in new functional materials. Data mining, visualization, modeling and simulation for the materials, technologies and processes being developed allow for improvements in R2R manufacturing applications. This report documents the research conducted by four DOE national laboratories as a consortium in collaboration with industry partnerships. The research is directly applicable to AMM strategies that apply the National Science and Technology Council’s Materials Genome Initiative (NSTC 2011) approach to enhance the performance of battery, fuel cell and water membrane materials. This effort supports building the foundation of technologies, processes and a U.S. manufacturing base that will enable an order of magnitude in shorter process development cycles with the pathway for initial commercialization within months instead of years.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Radiation Effects Science: Advancing the Frontiers of Science and Engineering

Recent improvements in the radiation effects science capability at Sandia have achieved the following: Record gamma-ray outputs at HERMES enable qualification for Life Extension Programs (LEPs) and evaluation of electromagnetic pulse (EMP) effects on electric grid elements; Completed blind comparison for model validation of cavity system generated EMP in advanced computer simulations; For the first time, new diagnostics provide a high resolution photon energy spectrum on Z (Grand Challenge LDRD); ACRR completed record number of operations, two years in a row, to support design and qualification; Installed the nation’s largest GHz electromagnetic test chamber for design and qualification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Computationally Efficient Control Co-Design Optimization Framework with Mixed-Fidelity Fluid and Structure Analysis: OpenTurbineCoDe (OTCD) - ARPA-E ATLANTIS Phase I Project (Final Technical Report)

The goal of the Department of Energy (DOE) Advanced Research Projects Agency-Energy (ARPA-E) Aerodynamic Turbines Lighter and Afloat with Nautical Technologies and Integrated Servo-control (ATLANTIS) Program is to develop new technologies for floating offshore wind turbines, or wind farms, using the discipline of control co-design (CCD.) In this context, our goal is to develop a computationally efficient optimization framework for design of floating offshore wind turbines. Our specific aim is to utilize high-fidelity structural, aerodynamic, aero-structural tools, and to derive control-oriented reduced- or low-order models directly from the high-fidelity tools. We proposed a mixed-fidelity modeling approach which means that we are also using low- and mid-fidelity tools when necessary. This research is conducted by a multidisciplinary team consisting of Rutgers University, University of Michigan, Brigham Young University, and the National Renewable Energy Laboratory (NREL). The computational framework, called OpenTurbineCoDe, is designed to integrate, where possible, traditional structural, aerodynamic, aeroelastic models (e.g., OpenFAST) and advanced control algorithms with higher fidelity simulation tools including Reynolds-averaged Navier–Stokes (RANS) solvers, and three-dimensional structural finite element solvers. All the high-fidelity tools used in this research provide numerically exact gradients to facilitate both efficient optimization and local linearization for control implementation.

17 WIND ENERGY↗

DOE OSTI2025

Advances in Modeling Capabilities for Critical Mineral Separation Technologies: A PrOMMiS Overview

This is an oral presentation at the TechConnect conference on the work developed by PrOMMiS. PrOMMiS builds on and extends capabilities developed within the Department of Energy’s (DOE) Institute for the Design of Advanced Energy Systems (IDAES), Integrated Platform, and Water Treatment Technoeconomic Assessment Platform (WaterTAP), which have been successfully leveraged by other Department of Energy research areas. The open-source toolkit facilitates validation, reproducibility, and accountability, allowing for easy extension of the framework to other systems. This talk presents an overview of the PrOMMiS capabilities, including unit model library, advances in thermophysical properties models, and capital cost libraries for simulation and optimization of mineral processing technologies. The PrOMMiS applications include (1) conceptual design and superstructure optimization for screening different process configurations and identifying promising technologies; (2) dynamic modeling and optimization to enable the creation of digital twins; (3) surrogate modeling tools to leverage data when predictive thermodynamic models are not currently available; (4) technical risk reduction via uncertainty quantification and robust optimization to identify process designs that are robust to process variability and uncertainties; and (5) deployment of uncertainty quantification tools to maximize knowledge gained from experimental campaigns, while reducing the number of experiments required

critical minerals and materials↗

DOE OSTI2021

A Graphics Processing Unit (GPU) Approach to Large Eddy Simulation (LES) for Transport and Contaminant Dispersion

Recent advances in the development of large eddy simulation (LES) atmospheric models with corresponding atmospheric transport and dispersion (AT&D) modeling capabilities have made it possible to simulate short, time-averaged, single realizations of pollutant dispersion at the spatial and temporal resolution necessary for common atmospheric dispersion needs, such as designing air sampling networks, assessing pollutant sensor system performance, and characterizing the impact of airborne materials on human health. The high computational burden required to form an ensemble of single-realization dispersion solutions using an LES and coupled AT&D model has, until recently, limited its use to a few proof-of-concept studies. An example of an LES model that can meet the temporal and spatial resolution and computational requirements of these applications is the joint outdoor-indoor urban large eddy simulation (JOULES). A key enabling element within JOULES is the computationally efficient graphics processing unit (GPU)-based LES, which is on the order of 150 times faster than if the LES contaminant dispersion simulations were executed on a central processing unit (CPU) computing platform. JOULES is capable of resolving the turbulence components at a suitable scale for both open terrain and urban landscapes, e.g., owing to varying environmental conditions and a diverse building topology. In this paper, we describe the JOULES modeling system, prior efforts to validate the accuracy of its meteorological simulations, and current results from an evaluation that uses ensembles of dispersion solutions for unstable, neutral, and stable static stability conditions in an open terrain environment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Building America Case Study: Optimized Slab-on-Grade Foundation Insulation Retrofits, Madison, Wisconsin

A more accurate assessment of SOG foundation insulation energy savings than traditionally possible is now feasible. This has been enabled by advances in whole building energy simulation with 3-dimensional foundation modelling integration at each time step together with an experimental measurement of the site energy savings of SOG foundation insulation. Ten SOG insulation strategies were evaluated on a test building to identify an optimum retrofit insulation strategy in a zone 6 climate (Minneapolis, MN). The optimum insulation strategy in terms of energy savings and cost effectiveness consisted of two components: (a) R-20 XPS insulation above grade, and, (b) R-20 insulation at grade (comprising an outer layer of R-10 insulation and an interior layer of R-12 poured polyurethane insulation) tapering to R-10 XPS insulation at half the below-grade wall height (the lower half of the stem wall was uninsulated). The optimum insulation strategy was applied to single and multi-family residential buildings in climate zone 4 - 7. The highest site energy savings of 5% was realized for a single family home in Duluth, MN, and the lowest savings of 1.4 percent for a 4-unit townhouse in Richmond, VA. SOG foundation insulation retrofit simple paybacks ranged from 18 to 47 years. There are other benefits of SOG foundation insulation resulting from the increase in the slab surface temperatures. These include increased occupant thermal comfort, and a decrease in slab surface condensation particularly around the slab perimeter.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Development of a Laser Ultrasonics-based Approach for Rapid Screening of High Entropy Alloys

This project utilized a laser ultrasonic technique to systematically study temperature-induced evolution of material properties in a set of interrelated binary alloys and a high entropy alloy (HEA) fabricated using arc-melting and spark plasma sintering processes. This technique involved the use of a nanosecond duration, high-intensity pulsed laser to thermo-elastically generate ultrasonic waves that propagate in the bulk of the metal alloy. Sub-nanometer-scale displacements associated with the propagating bulk ultrasonic waves were detected along the epicenter on the opposite surface of the sample using a 1 GHz bandwidth photorefractive interferometer. Phase transformations and microstructural changes were inferred from the temperature-dependent trends in the bulk acoustic velocities and features in the ultrasonic epicentral waveforms measured in the binary alloys. These inferences were then correlated with electron/optical microscopy observations and predictions using calculations of phase diagrams (CALPHAD). The results showed that the laser-generated ultrasonic pulses were strongly influenced by changes in material microstructure and could accurately track thermally driven phase transformations and detect the presence of microscale heterogeneities (grain boundaries, dendritic structures, etc.) in the set of binary alloy samples. The measurement approach was then applied to a quinary HEA sample for estimating phase transition temperature and determining microstructural heterogeneity. The rapid, non-contact and non-destructive ultrasonic testing approach demonstrated here is amenable to high throughput combinatorial investigations that can be applied to graded composition HEAs produced using advanced manufacturing methods. When paired with atomistic simulations and CALPHAD modeling, this approach can overcome the bottlenecks faced by current material characterization methods in efficiently screening the vast discovery space of HEAs that spans over a hundred million unique quinary alloy compositions.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Real-time supervisory control implementation of SmAHTR power plant - 143

This paper discusses an implementation of a supervisory control system for a nuclear power plant model using Small modular Advanced High Temperature Reactors (SmAHTR). The simulation operates in real-time using a network of computer agents, implemented on Raspberry Pi's (RPi's), where each major task is performed by one or more RPi's running calculations in parallel. The system architecture contains local, module, master, and operator actions to automate all aspects of the plant. Local level controllers run individual control loops to ensure the desired reference signals are met. The module level controllers set the local level reference signals within each SMR unit and detect sensor and actuator failures to adjust those reference signals as needed. Master level controllers balance plant power by calculating required heat power from each reactor and electric power from each generator and sending that data to the module controllers. Finally, the operator level contains an operator interface to summarize data and faults gathered through the controller levels, with options to review plant and reactor details as desired. This control implementation allows the plant to run autonomously, load follow a desired electrical power curve, and detect a growing number of fault scenarios. Ultimately, this type of supervisory control system will reduce labor-intensive surveillance and testing and allow fewer operators to more safely monitor an entire plant. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

FY2019 Energy Efficient Mobility Systems Annual Progress Report

EEMS Program activities during FY 2019 focused on analytical research to understand the impacts that new mobility technologies and services will have at the vehicle, traveler, and overall transportation system-level. This research included the development of vehicle and transportation system simulation models and tools to evaluate the complex interactions among the various actors within the mobility landscape, analysis of empirical data to characterize which solutions may provide the largest benefits, and development of new control systems and algorithms that use vehicle connectivity and automation to improve the performance and efficiency of individual vehicles as well as the overall traffic system. This document presents a brief overview of the EEMS Program and documents progress and results for projects within four of the five EEMS activity areas: (1) the SMART (Systems and Modeling for Accelerated Research in Transportation) Mobility Lab Consortium, (2) High Performance Computing and Big Data Solutions for Mobility Data, (3) Advanced R&D Projects conducted by industry and academia, and (4) Core Modeling, Simulation, and Evaluation, Similarly, the remaining EEMS activity area – (5) Living Labs (managed under VTO’s Technology Integration Program). Each of the individual progress reports provide a project overview and highlights of the technical results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Effects of Boron and Graphite Uncertainty in Fuel for TREAT Simulations

As a result of the accident at Fukushima, the United States has made a concerted effort to develop fuel with enhanced accident tolerance for the current fleet of reactors. In 2012 Congress laid out a schedule for the development of accident tolerant fuel (ATF), the goal of which is to test in a commercial reactor by 2022. Idaho National Lab's (INL) Transient Reactor Test Facility (TREAT) is one of the locations that will be performing ATF testing and is scheduled for restart in 2018. TREAT was built to subject fuel to conditions ranging from mild transients to severe reactor accidents. However, typically a number of pre-test calibrations are required before evaluation of fuel can begin, which is costly and time consuming. Advanced modeling techniques and current computational capacity make full core TREAT simulations possible, with the goal of such simulations to understand the pre-test core and minimize the number of required calibrations. But, in order to simulate TREAT with a high degree of precision the reactor materials and geometry must also be modeled with a high degree of precision. This paper examines how uncertainty in the reported values of boron and graphite have an effect on simulations of TREAT.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Hydrogen Diffusivity Measurements of YH 1.87 Moderator Material with Incoherent Quasielastic Neutron Scattering

Yttrium hydride is an optimal choice of moderator material for thermal neutron spectrum reactors requiring small core volumes. The Transformation Challenge Reactor (TCR) program at Oak Ridge National Laboratory (ORNL) aims to develop an additively manufactured microreactor core by leveraging recent advances in materials, manufacturing, data analytics, and high-fidelity modeling and simulation. Yttrium hydride was selected as the moderator material for TCR due to its high moderating power, which enables the spatially efficient reactor design and thermal stability that is superior when compared with zirconium hydride. Hydrogen desorption from yttrium hydride is expected at elevated temperatures, posing safety and performance concerns. As a lifetime component in advanced reactors, appropriate strategies to mitigate hydrogen release from yttrium hydride over long-term reactor operation are required. Understanding hydrogen mobility in yttrium hydride provides the scientific basis for developing a hydrogen barrier for hydride moderator and predicting the hydrogen redistribution within the material during various operational conditions. This study investigated the hydrogen motion in YH 1.87 as a function of temperature ranging from 200 to 1,173 K using incoherent quasielastic neutron scattering (IQNS) at the Spallation Neutron Source (SNS). The results are presented and discussed in terms of hydrogen self-diffusion coefficients, activation energy for translational hydrogen motion, and hydrogen jump distances. Based on the IQNS data, YH 1.87 is found to be stable at high temperatures with no translational H motion below 1,023 K within the IQNS detection limits. In the temperature range of 1,073–1,173 K, hydrogen diffusivity in YH 1.87 is $D = 4.57 X 10^{⁻3} [m^2/s] exp (⁻\frac{1.73[eV]}{RT}$). The hydrogen concentration’s dependence on hydrogen diffusivity is also discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗