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Multi-physics nuclear reactor simulator for advanced nuclear engineering education

Multi-physics nuclear reactor simulator, which aims to utilize for advanced nuclear engineering education, is being introduced to Nagoya Univ.. The simulator consists of the 'macroscopic' physics simulator and the 'microscopic' physics simulator. The former performs real time simulation of a whole nuclear power plant. The latter is responsible to more detail numerical simulations based on the sophisticated and precise numerical models, while taking into account the plant conditions obtained in the macroscopic physics simulator. Steady-state and kinetics core analyses, fuel mechanical analysis, fluid dynamics analysis, and sub-channel analysis can be carried out in the microscopic physics simulator. Simulation calculations are carried out through dedicated graphical user interface and the simulation results, i.e., spatial and temporal behaviors of major plant parameters are graphically shown. The simulator will provide a bridge between the 'theories' studied with textbooks and the 'physical behaviors' of actual nuclear power plants. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Low-mass molecular dynamics simulation: A simple and generic technique to enhance configurational sampling

Highlights: • Reducing atomic masses by 10-fold vastly improves sampling in MD simulations. • CLN025 folded in 4 of 10 × 0.5-μs MD simulations when masses were reduced by 10-fold. • CLN025 folded as early as 96.2 ns in 1 of the 4 simulations that captured folding. • CLN025 did not fold in 10 × 0.5-μs MD simulations when standard masses were used. • Low-mass MD simulation is a simple and generic sampling enhancement technique. - Abstract: CLN025 is one of the smallest fast-folding proteins. Until now it has not been reported that CLN025 can autonomously fold to its native conformation in a classical, all-atom, and isothermal–isobaric molecular dynamics (MD) simulation. This article reports the autonomous and repeated folding of CLN025 from a fully extended backbone conformation to its native conformation in explicit solvent in multiple 500-ns MD simulations at 277 K and 1 atm with the first folding event occurring as early as 66.1 ns. These simulations were accomplished by using AMBER forcefield derivatives with atomic masses reduced by 10-fold on Apple Mac Pros. By contrast, no folding event was observed when the simulations were repeated using the original AMBER forcefields of FF12SB and FF14SB. The results demonstrate that low-mass MD simulation is a simple and generic technique to enhance configurational sampling. This technique may propel autonomous folding of a wide range of miniature proteins in classical, all-atom, and isothermal–isobaric MD simulations performed on commodity computers—an important step forward in quantitative biology.

60 APPLIED LIFE SCIENCES↗

Quasi-brittle porous material: Simulated effect of stochastic air void structure on compressive strength

Highlights: • A simulation procedure to study the effect of porosity on the compressive strength of a quasi-brittle material is introduced • Based on the simulated results, the relationship between compressive strength and air void fraction (porosity) is presented. • A linear relationship was achieved between the cubic root of porosity and the simulated compressive strength. The effect of porosity comprised of spherical air voids on the compressive strength of quasi-brittle material was studied via simulations. The simulated porous structures were based on pore size distributions of two mortar samples measured by X-ray microtomography. While the simulation method set practical limits on the size of sample, the base of the statistics was established by simulating 128 small structures generated by sampling from pore structures of two mortars. By studying the application of the classical strength-porosity formulas to the simulated data, a new simple model was formed. A linear relationship was achieved between the cubic root of air void fraction (porosity) and the simulated compressive strength. The reasons for scattering of simulated strength around fitted trend remained unresolved in this study; no clear dependence on pore number or other distribution properties was observed. With the presented simulation approach, the dependence of compressive strength on porosity is achieved independently of disturbances that occur in experimental studies creating understanding of compressional behavior of low porosity materials.

36 MATERIALS SCIENCE↗

Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data

New insights into the structure of the calcite-water interface are obtained through direct model-independent comparison of multiple classical molecular dynamics (MD) simulations with high-resolution specular X-ray reflectivity (XR) data. This set of comparisons, with four different state-of-the-art force fields (including two non-polarizable, one polarizable, and one reactive force field), reveal new insights into the absolute accuracy of the simulated structures and the uniqueness of the XR-derived structural results. These four simulations, while qualitatively similar, have visibly distinct interfacial structure, and are distinguished through a quantitative comparison of the XR signals calculated from these simulations with experimental XR data. The results demonstrate that the simulated calcite-water interface structures, as a whole, are not consistent with the XR data (i.e., within their precision and accuracy). This disagreement is largely due to the simulation of the calcite lattice. The simulated interfacial water profiles show substantially different levels of agreement with the XR data. Of these, the rigid-ion model (RIM) simulations show the best consistency with the experimental XR data. Further model-dependent comparisons of the structural parameters that describe the interfacial structure (derived from both the MD simulations and the XR data) provide further insight into the sources of differences between these two approaches. Using the new insights from the RIM simulations, new structures of the calcite-water interface consistent with both the experimental data and the simulation are identified and compared to recent results.

Calcite-water interface↗

Transmission-and-Distribution Dynamic Co-simulation Framework for Distributed Energy Resource Frequency Response

The rapid deployment of distributed energy resources (DERs) in distribution networks has made it challenging to balance the transmission system and stabilize frequency. DERs have the ability to provide frequency regulation services; however, existing frequency dynamic simulation tools - which were developed mainly for the transmission system - lack the capability to simulate distribution network dynamics with high penetrations of DERs. Although electromagnetic transient simulation tools can simulate distribution network dynamics, the computation efficiency limits their use for large-scale transmission-and-distribution (T&D) co-simulation. This paper presents an efficient open-source T&D dynamic co-simulation framework for DER frequency response based on the HELICS platform and off-the-shelf T&D simulators. The challenge of synchronizing the simulation time between the transmission network and the DERs in the distribution network is solved through the detailed modeling of DERs in frequency dynamic models while DER power flow models are also preserved in the distribution networks, thereby respecting local voltage constraints when dispatching DER power for frequency response. DER frequency response (primary and secondary) is simulated in case studies to validate the proposed framework. Last, the accuracy of the proposed co-simulation model is benchmarked, and a large T&D system simulation (2k transmission and 1M distribution nodes) is presented to demonstrate the efficiency and effectiveness of the overall framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Westinghouse waste simulation and optimization software tool

Applications for dynamic simulation can be found in virtually all areas of process engineering. The tangible benefits of using dynamic simulation can be seen in tighter design, smoother start-ups and optimized operation. Thus, proper implementation of dynamic simulation can deliver substantial benefits. These benefits are typically derived from improved process understanding. Simulation gives confidence in evidence based decisions and enables users to try out lots of 'what if' scenarios until one is sure that a decision is the right one. In radioactive waste treatment tasks different kinds of waste with different volumes and properties have to be treated, e.g. from NPP operation or D and D activities. Finding a commercially and technically optimized waste treatment concept is a time consuming and difficult task. The Westinghouse Waste Simulation and Optimization Software Tool will enable the user to quickly generate reliable simulation models of various process applications based on equipment modules. These modules can be built with ease and be integrated into the simulation model. This capability ensures that this tool is applicable to typical waste treatment tasks. The identified waste streams and the selected treatment methods are the basis of the simulation and optimization software. After implementing suitable equipment data into the model, process requirements and waste treatment data are fed into the simulation to finally generate primary simulation results. A sensitivity analysis of automated optimization features of the software generates the lowest possible lifecycle cost for the simulated waste stream. In combination with proven waste management equipments and integrated waste management solutions, this tool provides reliable qualitative results that lead to an effective planning and minimizes the total project planning risk of any waste management activity. It is thus the ideal tool for designing a waste treatment facility in an optimum manner, taking account of the detailed waste stream and specific requirements. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

SU-E-T-314: The Application of Cloud Computing in Pencil Beam Scanning Proton Therapy Monte Carlo Simulation

Purpose: Monte Carlo simulation plays an important role for proton Pencil Beam Scanning (PBS) technique. However, MC simulation demands high computing power and is limited to few large proton centers that can afford a computer cluster. We study the feasibility of utilizing cloud computing in the MC simulation of PBS beams. Methods: A GATE/GEANT4 based MC simulation software was installed on a commercial cloud computing virtual machine (Linux 64-bits, Amazon EC2). Single spot Integral Depth Dose (IDD) curves and in-air transverse profiles were used to tune the source parameters to simulate an IBA machine. With the use of StarCluster software developed at MIT, a Linux cluster with 2–100 nodes can be conveniently launched in the cloud. A proton PBS plan was then exported to the cloud where the MC simulation was run. Results: The simulated PBS plan has a field size of 10×10cm{sup 2}, 20cm range, 10cm modulation, and contains over 10,000 beam spots. EC2 instance type m1.medium was selected considering the CPU/memory requirement and 40 instances were used to form a Linux cluster. To minimize cost, master node was created with on-demand instance and worker nodes were created with spot-instance. The hourly cost for the 40-node cluster was $0.63 and the projected cost for a 100-node cluster was $1.41. Ten million events were simulated to plot PDD and profile, with each job containing 500k events. The simulation completed within 1 hour and an overall statistical uncertainty of < 2% was achieved. Good agreement between MC simulation and measurement was observed. Conclusion: Cloud computing is a cost-effective and easy to maintain platform to run proton PBS MC simulation. When proton MC packages such as GATE and TOPAS are combined with cloud computing, it will greatly facilitate the pursuing of PBS MC studies, especially for newly established proton centers or individual researchers.

07 ISOTOPE AND RADIATION SOURCES↗

SU-F-I-79: Validation of a Monte Carlo Radiographic Simulation

Purpose: To validate a radiographic simulation in order to estimate patient dose due to clinically-used radiography protocols. Methods: A Monte Carlo simulation was created to simulate a radiographic x-ray beam using GEANT4. Initial validation was performed according to a portion of TG 195. Computational NURBS-based phantoms were used simulate patients of varying ages and sizes. The deposited energy in the phantom is output by the simulation. The exposure in air from a clinically used radiography unit was measured at 100 cm for various tube potentials. 10 million photons were simulated with 1 cubic centimeter of air located 100 cm from the source, and the total absorbed dose was noted. The normalization factor was determined by taking a ratio of the measured dose in air to the simulated dose in air. Dose to individual voxels is calculated using the energy deposition map along with the voxelized and segmented phantom and the normalization factor. Finally, the effective dose is calculated using the ICRP methodology and tissue weighting factors. Results: This radiography simulation allows for the calculation and visualization of the energy deposition map within a voxelized phantom. The ratio of exposure, measured using an ionization chamber, to air in the simulation was determined. Since the simulation output is calibrated to match the exposure of a given clinical radiographic x-ray tube, the dose map may be visualized. This will also allow for absorbed dose estimation in specific organs or tissues as well as a whole body effective dose estimation. Conclusion: This work indicates that our Monte Carlo simulation may be used to estimate the radiation dose from clinical radiographic protocols. This will allow for an estimate of radiographic dose from various examinations without the use of traditional methods such as thermoluminescent dosimeters and body phantoms.

60 APPLIED LIFE SCIENCES↗

WE-H-BRA-04: Biological Geometries for the Monte Carlo Simulation Toolkit TOPASNBio

Purpose: New advances in radiation therapy are most likely to come from the complex interface of physics, chemistry and biology. Computational simulations offer a powerful tool for quantitatively investigating radiation interactions with biological tissue and can thus help bridge the gap between physics and biology. The aim of TOPAS-nBio is to provide a comprehensive tool to generate advanced radiobiology simulations. Methods: TOPAS wraps and extends the Geant4 Monte Carlo (MC) simulation toolkit. TOPAS-nBio is an extension to TOPAS which utilizes the physics processes in Geant4-DNA to model biological damage from very low energy secondary electrons. Specialized cell, organelle and molecular geometries were designed for the toolkit. Results: TOPAS-nBio gives the user the capability of simulating biological geometries, ranging from the micron-scale (e.g. cells and organelles) to complex nano-scale geometries (e.g. DNA and proteins). The user interacts with TOPAS-nBio through easy-to-use input parameter files. For example, in a simple cell simulation the user can specify the cell type and size as well as the type, number and size of included organelles. For more detailed nuclear simulations, the user can specify chromosome territories containing chromatin fiber loops, the later comprised of nucleosomes on a double helix. The chromatin fibers can be arranged in simple rigid geometries or within factual globules, mimicking realistic chromosome territories. TOPAS-nBio also provides users with the capability of reading protein data bank 3D structural files to simulate radiation damage to proteins or nucleic acids e.g. histones or RNA. TOPAS-nBio has been validated by comparing results to other track structure simulation software and published experimental measurements. Conclusion: TOPAS-nBio provides users with a comprehensive MC simulation tool for radiobiological simulations, giving users without advanced programming skills the ability to design and run complex simulations.

60 APPLIED LIFE SCIENCES↗

TH-CD-207A-08: Simulated Real-Time Image Guidance for Lung SBRT Patients Using Scatter Imaging

Purpose: To develop a comprehensive Monte Carlo-based model for the acquisition of scatter images of patient anatomy in real-time, during lung SBRT treatment. Methods: During SBRT treatment, images of patient anatomy can be acquired from scattered radiation. To rigorously examine the utility of scatter images for image guidance, a model is developed using MCNP code to simulate scatter images of phantoms and lung cancer patients. The model is validated by comparing experimental and simulated images of phantoms of different complexity. The differentiation between tissue types is investigated by imaging objects of known compositions (water, lung, and bone equivalent). A lung tumor phantom, simulating materials and geometry encountered during lung SBRT treatments, is used to investigate image noise properties for various quantities of delivered radiation (monitor units(MU)). Patient scatter images are simulated using the validated simulation model. 4DCT patient data is converted to an MCNP input geometry accounting for different tissue composition and densities. Lung tumor phantom images acquired with decreasing imaging time (decreasing MU) are used to model the expected noise amplitude in patient scatter images, producing realistic simulated patient scatter images with varying temporal resolution. Results: Image intensity in simulated and experimental scatter images of tissue equivalent objects (water, lung, bone) match within the uncertainty (∼3%). Lung tumor phantom images agree as well. Specifically, tumor-to-lung contrast matches within the uncertainty. The addition of random noise approximating quantum noise in experimental images to simulated patient images shows that scatter images of lung tumors can provide images in as fast as 0.5 seconds with CNR∼2.7. Conclusions: A scatter imaging simulation model is developed and validated using experimental phantom scatter images. Following validation, lung cancer patient scatter images are simulated. These simulated patient images demonstrate the clinical utility of scatter imaging for real-time tumor tracking during lung SBRT.

60 APPLIED LIFE SCIENCES↗

Evaluation of Turbulence and Dispersion in Multiscale Atmospheric Simulations over Complex Urban Terrain during the Joint Urban 2003 Field Campaign

Abstract This paper evaluates the representation of turbulence and its effect on transport and dispersion within multiscale and microscale-only simulations in an urban environment. These simulations, run using the Weather Research and Forecasting Model with the addition of an immersed boundary method, predict transport and mixing during a controlled tracer release from the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma. This work extends the results of a recent study through analysis of turbulence kinetic energy and turbulence spectra and their role in accurately simulating wind speed, direction, and tracer concentration. The significance and role of surface heat fluxes and use of the cell perturbation method in the numerical simulation setup are also examined. Our previous study detailed the model development necessary for our multiscale simulations, examined model skill at predicting wind speeds and tracer concentrations, and demonstrated that dynamic downscaling from mesoscale to microscale through a sequence of nested simulations can improve predictions of transport and dispersion relative to a microscale-only simulation forced by idealized meteorology. Here, predictions are compared with observations to assess qualitative agreement and statistical model skill at predicting wind speed, wind direction, tracer concentration, and turbulent kinetic energy at locations throughout the city. We also investigate the scale distribution of turbulence and the associated impact on model skill, particularly for predictions of transport and dispersion. Our results show that downscaled large-scale turbulence, which is unique to the multiscale simulations, significantly improves predictions of tracer concentrations in this complex urban environment. Significance Statement Simulations of atmospheric transport and mixing in urban environments have many applications, including pollution modeling for urban planning or informing emergency response following a hazardous release. These applications include phenomena with spatial scales spanning from millimeters to kilometers. Most simulations resolve flow only within the urban area of interest, omitting larger scales of turbulence and regional influences. This study examines a method that resolves both the small and large-scale flow features. We evaluate simulation accuracy by comparing predictions with observations from an experiment involving the release of a tracer gas in Oklahoma City, Oklahoma, with emphasis on correctly modeling turbulent fluctuations. Our results demonstrate the importance of resolving large-scale flow features when predicting transport and dispersion in urban environments.

42 ENGINEERING↗

Strategy and gaps for modeling, simulation, and control of hybrid systems

The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers, and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled, dynamic energy systems requires multiple simulation tools, potentially developed in several programming languages and resolved on separate time scales. Whereas further investigation and development of hybrid concepts will provide a more complete understanding of the joint computational and physical modeling needs, this report highlights areas in which co-simulation capabilities are warranted. The current development status, quality assurance, availability and maintainability of simulation tools that are currently available for hybrid systems modeling is presented. Existing gaps in the modeling and simulation toolsets and development needs are subsequently discussed. This effort will feed into a broader Roadmap activity for designing, developing, and demonstrating hybrid energy systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

LADEE Multi-Domain Simulation

The Lunar Atmosphere Dust Environment Explorer (LADEE) was a small explorer class spacecraft that was launched on Sept 7, 2013 and that was de-orbited and successfully impacted the Moons surface on April 17, 2014 after completing all of the mission objectives. The low-cost rapidly prototyped hardware design used for the spacecraft was extend to the development of the software base. To achieve this goal, a Model Based Design approach was utilized to develop the onboard flight software, and out of this development a model based multipurpose simulator was created of the LADEE spacecraft and its mission environment. This simulator extended the traditional function of propagating the vehicle's kinematic and rotational states and included the electrical and thermal states propagation. Traditionally, these domains are handled by domain specific high fidelity simulations that use the states histories from other domains as input. By reducing the fidelity and abstracting the relevant features being monitored and controlled by the flight software, it was possible to model the coupling across these domains resulting in more accurate overall system behavior. A faster than real-time workstation (WSIM) version of the LADEE simulator was used to develop and test the software control algorithms in the Simulink environment. To maximize the performance of the simulation, modeling knobs were introduced to reduce the resolution of the some of the domains models when the effects of that domain were not significant for the scope of that simulation. The automatic code generation feature in Simulink was used to port the simulation to several real-time environments to support Processor-in-the-Loop (PIL) and Hardware-in-the-Loop (HIL) testing, verification and validation. The real-time environment required that the design of each of the domain models be deterministic as possible in the time required to perform all of the calculations to update its states. The simulation interface was designed to be compatible with the command interface employed by the LADEE mission operation team. The WSIM, PIL, and HIL simulators thus used a common interface and thus were used for flight software testing, for mission operations personnel training (nominal and off-nominal operations) prior to the mission and to perform command sequence verification during the mission. This presentation will look at the modeling strategies used to create a common interface to the simulator and to model and couple multiple domains within the simulation, the results of those strategies, and the lessons learned.

Multi-Domain↗

CFD 2030 Grand Challenge: CFD-in-the-Loop Monte Carlo Flight Simulation for Space Vehicle Design

Flight qualification of space vehicles is markedly different from those typically employed for aircraft. The concept of an extensive flight test campaign for a space vehicle does not exist, and vehicle designers must look to alternative techniques for demonstrating robust and reliable performance of their vehicles prior to operational flight. A space vehicle may undergo only a handful of flight tests in its development cycle, with each flight representing a drastically different flight phase or flight configuration. For instance, NASA’s Space Launch System (SLS) launch vehicle and Orion spacecraft will only see a total of four flight demonstrations before flying a crew on its first operational mission, and each flight demonstrates a unique vehicle configuration and/or set of flight conditions. The SLS will be flown only one time before it becomes operational (Artemis 1). The Orion spacecraft Crew Module (CM) will have been tested twice, once on a Delta IV launch vehicle (Exploration Flight Test 1) and once as a fully integrated system with the SLS launch vehicle (Artemis 1). The Orion Launch abort system will have been tested twice, once in a pad abort scenario (Pad Abort 1) and once in an inflight abort scenario (Ascent Abort 2) on a modified Peacekeeper booster. Both of these latter tests involve only a boiler plate CM, not a functional Orion spacecraft. Thus, unlike aircraft, there is very little opportunity for engineers to assess and evaluate their preflight predictions. Instead, space vehicle designers rely on Monte Carlo flight simulations with detailed dispersions of predicted nominal flight behavior to determine how robust their design is to errors and uncertainties in the flight conditions their vehicle may encounter. These Monte Carlo analyses entail thousands of trajectory simulations to demonstrate that the vehicle can meet design requirements at a specified level of reliability. From an aerodynamics and aerothermodynamics perspective, these trajectory simulations are fueled by an extensive aerodynamic database that covers the complete range of expected flight conditions, vehicle configurations, and flight attitudes expected in a given mission. Today, these databases amount to a table of engineering parameters that can be quickly interrogated by the trajectory simulator. The aerodynamic and aerothermodynamic databases are assembled via a series of ground tests, empirical and analytical analysis, physics-based computational analysis, applicable past flight performance data, and in some cases, engineering judgment. These databases generally take years to assemble for a new space vehicle system and in the case of SLS/Orion, over a decade of test and analysis have been expended to develop the extensive databases required to cover the myriad of configurations and potential flight conditions required for the system. Recently, it has been proposed that Computational Fluid Dynamic (CFD) and computing capability may be reaching a point where it is foreseeable that CFD could be integrated directly into the production trajectory simulation tools used to design NASA’s space vehicles. To demonstrate this, NASA has embarked on two demonstrations of this type of capability, one where six degree of freedom flight trajectory simulation equations are embedded in an existing CFD solver and another where a production CFD solver is loosely coupled with a production trajectory simulation tool. These efforts represent an initial demonstration of a future approach to flight trajectory simulation, but they are a far cry from the capability required to perform a full-up CFD-in-the-loop Monte Carlo trajectory simulation. Therefore, this represents a viable grand challenge for computational methods addressing space vehicle design and development. The final paper/presentation will discuss the many hurdles, beyond simply raw computational power, to realizing this grand challenge and how they map directly to the CFD Vision 2030 ojectives. Among these are the wide range of flight conditions, including accelerating/decelerating flight, encountered by a space vehicle during launch and/or entry. The vehicle can also encounter numerous configuration changes, some of which can be quite drastic, during the course of its flight, so robust, automated geometry modeling, grid generation, and adaptation will play a huge role in reaching this goal. Multiply this by 1000’s of trajectory simulations occurring simultaneously in a given Monte Carlo analysis, and the problem readily scales to absorb virtually any size of supercomputer envisioned today. The concept of CFD-in-the-loop Monte Carlo trajectory simulation poses a formidable challenge for emerging and future computing systems, and it has the potential to shave years off the development cycle for aerodynamic and aerothermodynamic performance predictions as compared to today’s space vehicle design approach.

CFD 2030↗

Estimating Building Simulation Parameters via Bayesian Structure Learning

Many key building design policies are made using sophisticated computer simulations such as EnergyPlus (E+), the DOE flagship whole-building energy simulation engine. E+ and other sophisticated computer simulations have several major problems. The two main issues are 1) gaps between the simulation model and the actual structure, and 2) limitations of the modeling engine's capabilities. Currently, these problems are addressed by having an engineer manually calibrate simulation parameters to real world data or using algorithmic optimization methods to adjust the building parameters. However, some simulations engines, like E+, are computationally expensive, which makes repeatedly evaluating the simulation engine costly. This work explores addressing this issue by automatically discovering the simulation's internal input and output dependencies from 20 Gigabytes of E+ simulation data, future extensions will use 200 Terabytes of E+ simulation data. The model is validated by inferring building parameters for E+ simulations with ground truth building parameters. Our results indicate that the model accurately represents parameter means with some deviation from the means, but does not support inferring parameter values that exist on the distribution's tail.

Energy Modeling↗

Multiple RANS Scheme for the CFD Simulation of PWR

Though best-estimate system codes have been well established, the assumptions for the simplification of the conservation equations will be invalid when 3D effects play an important role in the object. The inner domain of PWR can create high 3D effects because of the disturbance of mixing vanes and the complex distribution of flow resistance. With the finest mesh to study the flow and heat transfer process of a nuclear reactor, a CFD simulation can give a perfect understanding of the physical processes in a whole reactor. However, more than 10 thousands of subchannels exist in a typical pressurized water reactor (PWR). These subchannels are narrow, comprising complex spacer grids and mixing vanes. The need of both the computational resources and the simulation time is great, which is not good for the simulation efficiency. However, the efficiency is critical for the CFD simulation of a PWR. It is meaningless if the simulation does not end. To improve the efficiency, one approach is to well consider the turbulence model used in a CFD simulation, because some models are complex and require great computing resources and time. On the contrary, some models are simple, but are also suitable to reflect the physical status in a PWR. Furthermore, the effects of the typical structures of PWR should also be clarified. They are closely related to the flow mechanism. The CFD simulation may be simplified by such effects. The objective of this research is to study the flow characteristics affected by the turbulence models and typical structures. The authors then design a scheme based on the regularities of the flow characteristics to improve the efficiency of the CFD simulation for PWR. By this research, we found: 1) The mixing vanes, a typical structure of a PWR, make the anisotropic eddy viscosity cannot be ignored for the region with short distance downstream of this structure; 2) Outside of this region, the RANS models, regardless of whether they are isotropic or anisotropic, can obtain similar results. To improve the simulation efficiency, a CFD scheme is designed by the hybrid application of multiple RANS models (MRANS). In this scheme, the major domain with low anisotropic viscosity uses the turbulence model which requires the least time. The difference is just little in the comparison with a simulation using the anisotropic RANS model for the whole computational domain. The MRANS scheme thus will be significant to improve the efficiency of the CFD simulation for a whole PWR.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Constant-depth circuits for dynamic simulations of materials on quantum computers

Abstract Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N -spin system, the constant-depth circuit contains only $\mathcal {O}(N^{2})$ O ( N 2 ) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

Materials simulation↗

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗