Quantum Computing and Simulations for Energy Applications
IEEE International Conference on Quantum Computing and Engineering QCE22, Broomfield, CO, September 21, 2022
Paudel, Hari P.↗
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Review of CTF's Fuel Rod Modeling Using FRAPCON-4.0's Centerline Temperature Predictions
Coolant Boiling in Rod Arrays-Two Fluid (COBRA-TF), or CTF1, is a nuclear thermal hydraulic subchannel code used throughout academia and industry. CTF's fuel rod modeling is originally developed for VIPRE code. Its methodology is based on GAPCON and FRAP fuel performance codes, and material properties are included from MATPRO handbook. This work focuses on review of CTF's fuel rod modeling to address shortcomings in CTF's temperature predictions. CTF is compared to FRAPCON which is U.S. NRC's steady-state fuel performance code for light-water reactor fuel rods. FRAPCON calculates the changes in fuel rod variables and temperatures including the effects of cladding hoop strain, cladding oxidation, hydriding, fuel irradiation swelling, densification, fission gas release and rod internal gas pressure. It uses fuel, clad and gap material properties from MATPRO. Additionally, it has its own models for fission gas release, cladding corrosion and cladding hydrogen pickup. It allows finite difference or finite element approaches for its mechanical model. In this study, FRAPCON-4.0 is used as a reference fuel performance code. In comparison, Halden Reactor Data for IFA432 Rod 1 and Rod 3. CTF simulations are performed in two ways; informing CTF with gap conductance value from FRAPCON, and using CTF's dynamic gap conductance model. First case is chosen to show temperature is predicted correctly with CTF's models for thermal and cladding conductivities once gap conductance is provided. Latter is to review CTF's dynamic gap conductance model. These Halden test cases are selected to be representative of cases with and without any physical contact between fuel-pellet and clad while reviewing functionality of CTF's dynamic gap conductance model. Improving the CTF's dynamic gap conductance model will allow prediction of fuel and cladding thermo-mechanical behavior under irradiation, and better temperature feedbacks from CTF in transient calculations.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
The in-silico lab-on-a-chip: petascale and high-throughput simulations of microfluidics at cell resolution
We present simulations of blood and cancer cell separation in complex microfluidic channels with subcellular resolution, demonstrating unprecedented time to solution, performing at 65.5% of the available 39.4 PetaInstructions/s in the 18, 688 nodes of the Titan supercomputer. These simulations outperform by one to three orders of magnitude the current state of the art in terms of numbers of simulated cells and computational elements. The computational setup emulates the conditions and the geometric complexity of microfluidic experiments and our results reproduce the experimental findings. These simulations provide sub-micron resolution while accessing time scales relevant to engineering designs. We demonstrate an improvement of up to 45X over competing state-of-the-art solvers, thus establishing the frontiers of simulations by particle based methods. Our simulations redefine the role of computational science for the development of microfluidics –- a technology that is becoming as important to medicine as integrated circuits have been to computers.
Computer Science↗
Real Time - Optimal Power Flow Based Distributed Energy Resources Management System (DERMS) (CRADA Number CRD-20-16909 Final Report)
The integration of behind-the-meter distributed energy resources (DERs) into distribution systems brings transformative changes to power systems. This requires operators and planners to find solutions to modernize electric grids and to effectively manage DERs for grid services. NREL developed novel DER management algorithms (referred to as Real-Time Optimal Power Flow, RT-OPF) through U.S. Department of Energy (DOE)-funded efforts, including Advanced Research Projects Agency–Energy (ARPA-E) Network Optimized Distributed Energy Systems (NODES) funding. This cutting-edge control technology aims to modernize distribution systems with large amounts of DER integration, which will help utilities solve issues brought by renewable integration and build resilient and renewable-based electric grids nationwide. Utilidata worked with NREL to investigate the commercialization opportunity of this RT-OPF-based distributed energy resource management system (DERMS). In this project, NREL performs the technology transfer of the RT-OPF to Utilidata to help them fully understand the RT-OPF solution, to identify potential engineering hurdles, and to assess the expected commercial value of various RT-OPF use cases and deployment. The technology transfer work includes two major tasks. First, NREL performs an in-depth knowledge transfer of the entire RT-OPF solution to Utilidata to help them gain an extensive and detailed understanding of the complete RT-OPF solution. In this task, NREL provides exhaustive information (e.g., documentation, code packages, laboratory and field trial data, performance results) while conducting in-depth training sessions to provide a thorough explanation of the entire solution. NREL hosts meetings to present different topics related to the RT-OPF solution, and question-and-answer sessions are included in each meeting to better explain the RT-OPF-related work. Second, the RT-OPF simulations are performed in a laboratory environment. The main objectives of this task are to walk through with Utilidata engineers how to set up a simulation of RT-OPF, identifying each RT-OPF code block/component in operation, learning how these components interact with each other, and eventually running RT-OPF simulations under various system conditions. This task helps Utilidata engineers understand performance limitations and constraints while also quantifying the commercial value of the RT-OPF for different use cases. Based on these two tasks, Utilidata engineers should be able to define and prioritize the next steps of RT-OPF implementation with an eye toward commercial success and scalability of the solution. The next steps are expected to be part of a new project following the conclusion of this project.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Computer Simulations Reveal Multiple Functions for Aromatic Residues in Cellulase Enzymes (Fact Sheet)
NREL researchers use high-performance computing to demonstrate fundamental roles of aromatic residues in cellulase enzyme tunnels.
59 BASIC BIOLOGICAL SCIENCES↗
SU-F-E-10: Student-Driven Exploration of Radiographic Material Properties, Phantom Construction, and Clinical Workflows Or: The Extraordinary Life of CANDY MAN
Purpose: To develop a hands-on learning experience that explores the radiological and structural properties of everyday items and applies this knowledge to design a simple phantom for radiotherapy exercises. Methods: Students were asked to compile a list of readily available materials thought to have radiation attenuation properties similar to tissues within the human torso. Participants scanned samples of suggested materials and regions of interest (ROIs) were used to characterize bulk attenuation properties. Properties of each material were assessed via comparison to a Gammex Tissue characterization phantom and used to construct a list of inexpensive near-tissue-equivalent materials. Critical discussions focusing on samples found to differ from student expectations were used to revise and narrow the comprehensive list. From their newly acquired knowledge, students designed and constructed a simple thoracic phantom for use in a simulated clinical workflow. Students were tasked with setting up the phantom and acquiring planning CT images for use in treatment planning and dose delivery. Results: Under engineer and physicist supervision, students were trained to use a CT simulator and acquired images for approximately 60 different foodstuffs, candies, and household items. Through peer discussion, students gained valuable insights and were made to review preconceptions about radiographic material properties. From a subset of imaged materials, a simple phantom was successfully designed and constructed to represent a human thorax. Students received hands-on experience with clinical treatment workflows by learning how to perform CT simulation, create a treatment plan for an embedded tumor, align the phantom for treatment, and deliver a treatment fraction. Conclusion: In this activity, students demonstrated their ability to reason through the radiographic material selection process, construct a simple phantom to specifications, and exercise their knowledge of clinical workflows. Furthermore, the enjoyable and inexpensive nature of this project proved to attract participant interest and drive creative exploration. Mahon and Riblett have nothing to disclose; Hugo has a research agreement with Phillips Medical systems, a license agreement with Varian Medical Systems, research grants from the National Institute of Health. Authors do not have any potential conflicts of interest to disclose.
60 APPLIED LIFE SCIENCES↗
Optimal SCR Control Using Data-Driven Models
We present an optimal control solution for the urea injection for a heavy-duty diesel (HDD) selective catalytic reduction (SCR). The approach taken here is useful beyond SCR and could be applied to any system where a control strategy is desired and input-output data is available. For example, the strategy could also be used for the diesel oxidation catalyst (DOC) system. In this paper, we identify and validate a one-step ahead Kalman state-space estimator for downstream NOx using the bench reactor data of an SCR core sample. The test data was acquired using a 2010 Cummins 6.7L ISB production engine with a 2010 Cummins production aftertreatment system. We used a surrogate HDD federal test procedure (FTP), developed at Michigan Technological University (MTU), which simulates the representative transients of the standard FTP cycle, but has less engine speed/load points. The identified state-space model is then used to develop a tunable cost function that simultaneously minimizes NOx emissions and urea usage. The cost function is quadratic and univariate, thus the minimum can be computed analytically. We show the performance of the closed-loop controller in using a reduced-order discrete SCR simulator developed at MTU. Our experiments with the surrogate HDD-FTP data show that the strategy developed in this paper can be used to identify performance bounds for urea dose controllers.
diesel, emmissions, control, environment, modeling↗
Steady state RANS simulations of temperature fluctuations in single phase turbulent mixing
Single phase turbulent mixing in nuclear power plant circuits where a strong temperature gradient is present is known to precipitate pipe failure due to thermal fatigue. Experiments in a square mixing channel offer the opportunity to study the phenomenon under simple and easily reproducible boundary conditions. Measurements of this kind have been performed extensively at the Paul Scherrer Inst. in Switzerland with a high density of instrumentation in the Generic Mixing Experiment (GEMIX). As a fundamental mixing phenomena study closely related to the thermal fatigue problem, the experimental results from GEMIX are valuable for the validation of CFD codes striving to accurately simulate both the temperature and velocity fields in single phase turbulent mixing. In the experiments two iso-kinetic streams meet at a shallow angle of 3 degrees and mix in a straight channel of square cross-section under various degrees of density, temperature, and viscosity stratification over a range of Reynolds numbers ranging from 5*10{sup 3} to 1*10{sup 5}. Conductivity measurements, using wire-mesh and wall sensors, as well as optical measurements, using particle image velocimetry, were conducted with high temporal and spatial resolutions (up to 2.5 kHz and 1 mm in the case of the wire mesh sensor) in the mixing zone, downstream of a splitter plate. The present paper communicates the results of RANS modeling of selected GEMIX tests. Steady-state CFD calculations using a RANS turbulence model represent an inexpensive method for analyzing large and complex components in commercial nuclear reactors, such as the downcomer and reactor pressure vessel heads. Crucial to real world applicability, however, is the ability to model turbulent heat fluctuations in the flow; the Turbulent Heat Flux Transport model developed by ANSYS CFX is capable, by implementation of a transport equation for turbulent heat fluxes, of readily modeling these values. Furthermore, the closure of the turbulent heat flux transport equation evokes a transport equation for the variance of the enthalpy. It is therefore possible to compare the modeled fluctuations of the liquid temperature directly with the scalar fluctuations recorded experimentally with the wire-mesh. Combined with a working Turbulent Heat Flux Transport model, complex mixing problems in large geometries could be better understood. We aim for the validation of Reynolds Stress based RANS simulations extended by the Turbulent Heat Flux Transport model by modeling the GEMIX experiments in detail. Numerical modeling has been performed using both BSL and SSG Reynolds Stress Models in a test matrix comprising experimental trials at the GEMIX facility. We expand on the turbulent mixing RANS CFD results of (Manera 2009) in a few ways. In the GEMIX facility we introduce density stratification in the flow while removing the characteristic large scale vorticity encountered in T-junctions and therefore find better conditions to check the diffusive conditions in the model. Furthermore, we study the performance of the model in a very different, simpler scalar fluctuation spectrum. The paper discusses the performance of the model regarding the dissipation of the turbulent kinetic energy and dissipation of the enthalpy variance. A novel element is the analyses of cases with density stratification. (authors)
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Building envelope modeling calibration using aerial thermography
Not provided.
Construction & Building Technology↗
A level-of-details framework for representing occupant behavior in agent-based models
We report agent-based modeling is an advanced computational technique capable of representing complex and dynamic processes of human behavior in building performance simulation. Though the agent-based approach supports diverse applications concerning human behavior modeling within the built environment, there is no consensus on the optimal amount of information or level of granularity needed for occupant information representation. This paper attempts to formalize the level of details (LoD) needed for occupant behavior representation in agent-based environments. A novel framework, grounded on the concept of LoD, is proposed to select the required details in representing occupants in agent-based models. Ten attributes related to occupants' presence, movement, behavioral processes, and repertoire are considered to define the LoD. The framework identifies use case parameters as the guiding principle and allows a hybrid approach for selecting varying degrees of occupant attributes to serve the purpose of simulation. A discussion on the pertinence of different occupant behavior LoDs in relation to the desired objective and simulation context is also presented. The study intends to support the occupant behavior research by advancing agent-based occupant modeling in building performance simulation.
42 ENGINEERING↗
Simulator for an Accelerator-Driven Subcritical Fissile Solution System
LANL has developed a process to generate a progressive family of system models for a fissile solution system. This family includes a dynamic system simulation comprised of coupled nonlinear differential equations describing the time evolution of the system. Neutron kinetics, radiolytic gas generation and transport, and core thermal hydraulics are included in the DSS. Extensions to explicit operation of cooling loops and radiolytic gas handling are embedded in these systems as is a stability model. The DSS may then be converted to an implementation in Visual Studio to provide a design team the ability to rapidly estimate system performance impacts from a variety of design decisions. This provides a method to assist in optimization of the system design. Once design has been generated in some detail the C++ version of the system model may then be implemented in a LabVIEW user interface to evaluate operator controls and instrumentation and operator recognition and response to off-normal events. Taken as a set of system models the DSS, Visual Studio, and LabVIEW progression provides a comprehensive set of design support tools.
42 ENGINEERING↗
Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF
Microscopic features (e.g, pore shapes, sizes, and distribution) in porous material substantially affect the overall mechanical properties such as stiffness and strength. In turn, these material properties determine the macroscopic behaviors of fracture in the porous material. In certain cases, macroscopic properties can be derived from the porous skeleton and void ratio (i.e., porosity), but in many other cases, such derivation is a challenging task. This paper presents a numerical investigation of microporosity and micropore shapes effect on the macrofracture behavior in porous amorphous silica. For this study, we extend the recently-proposed combined molecular dynamic (MD) and phase-field (PF) fracture modeling approach by including different pore shapes in the atomistic domain. In the MD simulations, we adopt ReaxFF to evaluate the material properties, where four different micropore cases are considered. Based on the material properties derived from MD simulations, the macrofracture propagation of porous media is studied using hybrid PF simulation. In the characterization of the pore structure, the concept of pore ligament is proposed to relate the pore shape and the critical energy release rate. Two classical fracture problems were used to evaluate the effect of pore shape on the macrofracture behavior. The results of the case study show that although the micropore shapes change the macrofracture behaviors, these effects vary with the geometry and loading conditions of macroscopic boundary value problems. Furthermore, the case study also shows that the influence of micropore structure can be captured at the macroscopic level through the material properties derived from the MD simulations.
42 ENGINEERING↗
Oxygenated Fuel Blending Effects in a Mixing-Controlled Compression-Ignition Engine Equipped with Ducted Fuel Injection [Slides]
Continued creation of harmful emissions such as NO x and soot from compression-ignition engines utilizing mixing-controlled combustion systems (i.e., diesel engines) remains a problem and is the subject of on-going research. The inherently high efficiency, relatively low cost, and numerous other desirable attributes of such engines, coupled with a widely supported infrastructure, motivates their continued advancement. Recently, a scientifically distinct and mechanically simple technology called ducted fuel injection (DFI) has shown a robust ability to allow such engines to operate with simultaneously low engine-out soot and NO x emissions when it is employed with simulated exhaust-gas recirculation. To better understand the property ranges of sustainable, oxygenated-fuel blending stocks that will most improve engine performance, two oxygenated blendstocks were separately blended with a commercial diesel base fuel and tested within a heavy-duty diesel optical engine equipped with a four-duct DFI configuration. Conventional and crank-angle-resolved optical diagnostics were used to elucidate the effects of fuel ignition quality, oxygenate molecular structure, and overall oxygen content on engine performance.
33 ADVANCED PROPULSION SYSTEMS↗
Finding MP and CP using ultrasonic velocity profile on rectangular twin jets
Geometry similar to the parallel rectangular jets is found in next generation nuclear reactors, such as the sodium-cooled fast reactor. This type of configuration is located in the lower plenum, where flows entering from rectangular openings with similar spacing mix and interact. Understanding the mixing and characteristics of the flow is important for various safety purposes and simulation verification. The purpose of this experiment is to use the UVP (Ultrasonic Velocity Profiler) to find the characteristics and regions of two parallel twin jets mixing underwater. An issue with using PIV, particle image velocimetry, occurs when the fluid is opaque and the particles are undetected by a camera. This is where UVP could obtain data since it uses ultrasonic waves without dependence on the visibility of the medium. It can be used with fluids such as liquid metals for flow visualization and obtain an instantaneous velocity profile. Unlike PIV, UVP requires measurements at different locations which are not taken simultaneously, unless various probes and different locations are used. The present work will only take a look at finding the merging point (MP) and combining point (CP) within the flow, which will be compared to values previously obtained by Wang et al.. Previous work done with UVP by Wiggins and Ruggles compared the velocity vector magnitude and location within the flow with PIV. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
A real-time distributed solid oxide electrolysis cell (SOEC) model for cyber-physical simulation
System integration and dynamic operability between SOEC and balance-of-plant (BoP) components are major technical challenges before realizing rapid load following of SOEC systems. Cyber-physical simulation (CPS) is a leading-edge digital engineering approach and is regarded as the next step beyond Digital Twins. CPS approach can be used to research SOEC system integration and develop dynamic controls prior to actual pilot testing without using a real SOEC. To seamlessly couple with BoP hardware and access non-observable operational parameters (e.g., local temperature gradient) during transients, a distributed one-dimensional (1D) real-time SOEC model was developed. Its real-time execution was demonstrated for 20 to 640 nodes at the fixed time step of 5 ms. A higher excess air ratio enabled smaller local temperature gradients on SOEC solid materials and faster transients upon current density step change from 0.15 to 0.55 A cm -2 . During the transients, the magnitude of the peak temperature gradient nearly doubled in 10 s from -3.5 to -5.9 °C cm -1 . This represents a significant operating risk that can impact the dynamic operability of SOEC systems. In addition, the local temperature gradient was found to change directions on all nodes in SOEC solid materials, with the greatest impact on the upstream nodes. The SOEC model was also tested at the thermal neutral voltage using actual process air flow parameters as variable model inputs. Variable process air temperatures were found to induce alternating local temperature gradients on SOEC solid materials. These are new operational mechanisms for SOEC degradation relevant for load following operational modes yet distinct from previous reports. To mitigate these unfavorable features, the SOEC can be operated at voltages that are slightly (±20 mV) deviated from the thermal neutral voltage. Here, the corresponding net thermal energy change was less than 1.6% of the electric power consumption. This 1D real-time SOEC model established the basis of cyber-physical simulation of SOEC hybrid systems.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Next Gen High Efficiency Boosted Engine Development
This work represents an advanced engineering research project partially funded by the U.S. Department of Energy (DOE). Ford Motor Company, FEV North America, and Oak Ridge National Laboratory collaborated to develop a next generation boosted spark ignited engine concept. The project goals, specified by the DOE, were 23% improved fuel economy and 15% reduced weight relative to a 2015 or newer light-duty vehicle. The fuel economy goal was achieved by designing an engine incorporating high geometric compression ratio, high dilution tolerance, low pumping work, and low friction. The increased tendency for knock with high compression ratio was addressed using early intake valve closing (EIVC), cooled exhaust gas recirculation (EGR), an active pre-chamber ignition system, and careful management of the fresh charge temperature. Engine weight reduction measures were implemented throughout the engine system making use of composite materials, advanced manufacturing techniques, and architectural choices. This report outlines the analytical, design, fabrication, and test work conducted for the duration of the project. The combustion system stability, EGR tolerance, and knock resistance were validated on a single cylinder engine. An inline six-cylinder engine was then designed targeting application in the Ford F150. Multi-cylinder engines were produced and tested achieving the target vehicle fuel economy improvement of 23% assessed using measured engine fuel consumption combined with a vehicle drive cycle simulation. Actions were identified and designs were demonstrated to achieve the 15% weight reduction target. This project included items covering a range of technology readiness levels. Some of the technologies explored are production ready, while others were investigated to understand the limitations for what can be achieved in a stoichiometric, gasoline-fueled, spark-ignited internal combustion engine.
42 ENGINEERING↗
Evaluation of Cumulative Ecosystem Response to Restoration Projects in the Lower Columbia River and Estuary, 2010
This is the seventh and final annual report of a project (2004–2010) addressing evaluation of the cumulative effects of habitat restoration actions in the 235-km-long lower Columbia River and estuary. The project, called the Cumulative Effects (CE) study, was conducted for the U.S. Army Corps of Engineers Portland District by a collaboration of research agencies led by the Pacific Northwest National Laboratory. We achieved the primary goal of the CE study to develop a methodology to evaluate the cumulative effects of habitat actions in the Columbia Estuary Ecosystem Restoration Program. We delivered 1) standard monitoring protocols and methods to prioritize monitoring activities; 2) the theoretical and empirical basis for a CE methodology using levels-of-evidence; 3) evaluations of cumulative effects using ecological relationships, geo-referenced data, hydrodynamic modeling, and meta-analyses; and 4) an adaptive management process to coordinate and coalesce restoration efforts in the LCRE. A solid foundation has been laid for future comprehensive evaluations of progress made by the Columbia Estuary Ecosystem Restoration Program to understand, conserve, and restore ecosystems in the lower Columbia River and estuary.
54 ENVIRONMENTAL SCIENCES↗
Thermal-Hydraulic Results for the Aboveground Configuration of a Dry Cask Simulator
The thermal performance of a commercial nuclear spent fuel dry storage cask is evaluated through detailed analytical modeling. These modeling efforts are performed by the vendor to demonstrate the performance as well as regulatory compliance and are independently verified by the Nuclear Regulatory Commission (NRC). The majority of commercial dry storage casks in use today are aboveground. Cooling of the assemblies located inside the sealed canister is achieved by naturally-convective air flowing in the bottom of the cask and exiting out the top. Carefully measured data sets generated from testing of full sized casks or smaller cask analogs are widely recognized as vital for validating design and performance models. Numerous studies have been previously conducted. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a cask in part by increasing the efficiency of internal conduction pathways and by increasing the internal convection through greater canister helium pressure. These vertical, canistered cask systems rely on ventilation between the canister and the overpack to convect heat away from the canister to the environment for both above and belowground configurations. While several testing programs have been previously conducted, these earlier validation efforts did not capture the effects of elevated helium pressures or accurately portray the external convection of aboveground and belowground canistered dry cask systems. Thus the enhanced performance of modern dry storage casks cannot be fully validated using previous studies.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗