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Hydrogen Component Leak Rate Quantification for System Risk and Reliability Assessment through QRA and PHM Frameworks: Preprint

The National Renewable Energy Laboratory's (NREL) Hydrogen Safety Research and Development (HSR&D) program in collaboration with the University of Maryland's Systems Risk and Reliability Analysis Laboratory (SyRRA) are working to improve reliability and reduce risk in hydrogen systems. This approach strives to use quantitative data on component leaks and failures, together with Prognosis and Health Management (PHM), and Quantitative Risk Assessment (QRA) to identify at-risk components, reduce component failures and downtime, and predict when components require maintenance. Hydrogen component failures increase facility maintenance cost, facility downtime, and reduce public acceptance of hydrogen technologies, ultimately increasing facility size and cost because of potentially overly conservative requirements. Leaks are a predominant failure mode for hydrogen components. However, uncertainties in the amount of hydrogen emitted from leaking components and the frequency of those failure events limit the understanding of the risks that they present under real-world operational conditions. NREL has deployed a test fixture, the Leak Rate Quantification Apparatus (LRQA), to quantify the mass flow rate of leaking gases from medium and high-pressure components that have failed while in service. Quantitative hydrogen leak rate data from this system could ultimately be used to better inform risk assessment and Regulation Codes and Standards (RCS). Parallel activity explores the use of PHM and QRA techniques to assess and reduce risk, thereby improving safety and reliability of hydrogen systems. The results of QRAs could further provide a systematic and science-based foundation for the design and implementation of RCS, as in the latest versions of the NFPA 2 code for gaseous hydrogen stations. Alternatively, data-driven techniques of PHM could provide new damage diagnosis and health-state prognosis tools. This research will help end users, station owners and operators, and regulatory bodies move towards risk-informed preventative maintenance versus emergency corrective maintenance, reducing cost and improving reliability. Predictive modelling of failures could improve safety and affect RCS requirements such as setback distances at liquid refuelling sites. The combination of leak rate quantification research, PHM, and QRA can lead to better informed models enabling data-based decision to be made for hydrogen system safety improvements.

codes and standards↗

ERF: Energy Research and Forecasting Model

High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of the widely adopted atmospheric modeling codes cannot fully (or in some cases, at all) leverage the acceleration provided by General-Purpose Graphics Processing Units, leaving users of those codes constrained to increasingly limited HPC resources. Energy Research and Forecasting (ERF) is a regional atmospheric modeling code that leverages the latest HPC architectures, whether composed of only Central Processing Units (CPUs) or incorporating GPUs. ERF contains many of the standard discretizations and basic features needed to model general atmospheric dynamics. The modular design of ERF provides a flexible platform for exploring different physics parameterizations and numerical strategies. ERF is built on a state-of-the-art, well-supported, software framework (AMReX) that provides a performance portable interface and ensures ERF's long-term sustainability on next generation computing systems. This paper details the numerical methodology of ERF, presents results for a series of verification/validation cases, and documents ERF's performance on current HPC systems. The roughly 5× speed up of ERF (using GPUs) over Weather Research and Forecasting (CPUs only) for a 3D squall line test case highlights the significance of leveraging GPU acceleration.

17 WIND ENERGY↗

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

We aim to improve upon the variational Monte Carlo (VMC) approach for excitations replacing the Jastrow factor by an auxiliary bosonic (AB) ground state and multiplying it by a fermionic component factor. The instantaneous change in imaginary time of an arbitrary excitation in the original interacting fermionic system is obtained by measuring observables via the ground-state distribution of walkers of an AB system that is subject to an auxiliary effective potential. The effective potential is used to (i) drive the AB system’s ground-state configuration space toward the configuration space of the excitations of the original fermionic system and (ii) subtract from a diffusion Monte Carlo (DMC) calculation contributions that can be included in conventional approximations, such as mean-field and configuration interaction (CI) methods. In this novel approach, the AB ground state is treated statistically in DMC, whereas the fermionic component of the original system is expanded in a basis. The excitation energies of the fermionic eigenstates are obtained by sampling a fermion–boson coupling term on the AB ground state. We show that this approach can take advantage of and correct for approximate eigenstates obtained via mean-field calculations or truncated interactions. We demonstrate that the AB ground-state factor incorporates the correlations missed by standard Jastrow factors, further reducing basis truncation errors. Relevant parts of the theory have been tested in soluble model systems and exhibit excellent agreement with exact analytical data and CI and VMC approaches. In particular, for limited basis set expansions and sufficient statistics, AB approaches outperform CI and VMC in terms of basis size for the same systems. The implementation of this method in current codes, despite being demanding, will be facilitated by reusing procedures already developed for calculating ground-state properties with DMC and excitations with VMC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimization and Portability of a Fusion OpenACC-based FORTRAN HPC Code from NVIDIA to AMD GPUs

NVIDIA has been the main provider of GPU hardware in HPC systems for over a decade. Most applications that benefit from GPUs have thus been developed and optimized for the NVIDIA software stack. Recent exascale HPC systems are, however, introducing GPUs from other vendors, e.g. with the AMD GPU-based OLCF Frontier system just becoming available. AMD GPUs cannot be directly accessed using the NVIDIA software stack, and require a porting effort by the application developers. This paper provides an overview of our experience porting and optimizing the CGYRO code, a widely-used fusion simulation tool based on FORTRAN with OpenACC-based GPU acceleration. While the porting from the NVIDIA compilers was relatively straightforward using the CRAY compilers on the AMD systems, the performance optimization required more fine-tuning. In the optimization effort, we uncovered code sections that had performed well on NVIDIA GPUs, but were unexpectedly slow on AMD GPUs. After AMD-targeted code optimizations, performance on AMD GPUs has increased to meet our expectations. Modest speed improvements were also seen on NVIDIA GPUs, which was an unexpected benefit of this exercise.

Sfiligoi, Igor↗

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗

Massively parallel modeling and inversion of electrical resistivity tomography data using PFLOTRAN

Abstract. Electrical resistivity tomography (ERT) is a broadly accepted geophysical method for subsurface investigations. Interpretation of field ERT data usually requires the application of computationally intensive forward modeling and inversion algorithms. For large-scale ERT data, the efficiency of these algorithms depends on the robustness, accuracy, and scalability on high-performance computing resources. In this regard, we present a robust and highly scalable implementation of forward modeling and inversion algorithms for ERT data. The implementation is publicly available and developed within the framework of PFLOTRAN, an open-source, state-of-the-art massively parallel subsurface flow and transport simulation code. The forward modeling is based on a finite-volume discretization of the governing differential equations, and the inversion uses a Gauss–Newton optimization scheme. To evaluate the accuracy of the forward modeling, two examples are first presented by considering layered (1D) and 3D earth conductivity models. The computed numerical results show good agreement with the analytical solutions for the layered earth model and results from a well-established code for the 3D model. Inversion of ERT data, simulated for a 3D model, is then performed to demonstrate the inversion capability by recovering the conductivity of the model. To demonstrate the parallel performance of PFLOTRAN's ERT process model and inversion capabilities, large-scale scalability tests are performed by using up to 131 072 processes on a leadership class supercomputer. These tests are performed for the two most computationally intensive steps of the ERT inversion: forward modeling and Jacobian computation. For the forward modeling, we consider models with up to 122 ×106 degrees of freedom (DOFs) in the resulting system of linear equations and demonstrate that the code exhibits almost linear scalability on up to 10 000 DOFs per process. On the other hand, the code shows superlinear scalability for the Jacobian computation, mainly because all computations are fairly evenly distributed over each process with no parallel communication.

58 GEOSCIENCES↗

SAM Code Enhancement, Validation, and Reference Model Development for Fluoride-salt-cooled High-temperature Reactors

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report summarizes recent progress under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program in SAM code development, demonstration, and validation to support transient safety analysis of Fluoride-salt-cooled High-temperature Reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Rapid Sample Insertion/Extraction Systems for Gamma Irradiation

The Rapid Sample Insertion/Extraction System for Gamma Irradiation, otherwise known as the "rabbit" system, was a four-week long project which included many different aspects; from coding an Arduino to building PVC piping to 3-D printing the "rabbit" capsules. The "rabbit" system is a system of PVC piping that allows a quick and efficient transfer of materials into/out of one of the irradiation chambers in the Gamma Irradiation Facility (GIF) with the use of a 3-D printed "rabbit." This "rabbit" encapsulates material to be irradiated and carries it from a position outside of the irradiation chamber to the basket inside of the chamber. The main purpose of this system is to save time and provide more exact data without any delays that normally occur when a person has to enter the chamber, retrieve data, and then analyze the data. This system should take measurements and retrieve the data instantaneously. The way in which the "rabbit" is sent through the PVC piping is with an advanced bi-directional, high-throughput pneumatic system, or a shop vacuum cleaner. When the vacuum is set to blow or suck then the "rabbit" will be pulled through the PVC piping to its intended destination and will hit sensors along the sides of the tubing when it reaches the end of the piping. These sensors tell the Arduino that the "rabbit" is finished moving throughout the tubing and stops a timer. Another timer is used to see how long the "rabbit" is being irradiated so when the "rabbit" reaches the sensors in the basket in the irradiation chamber another timer is started and it ends when the sensors no longer detect the "rabbit," which means that it has begun its journey back to the starting point.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Demonstration of the On-the-Fly Shielding Analysis Method: Spent Fuel and Waste Disposition

This report documents work performed supporting the US Department of Energy (DOE) Office of Nuclear Energy (NE) Spent Fuel and Waste Disposition (SFWD) Integrated Waste Management activities under work breakdown structure element 1.08.02.04.01, “Data and Tools Development, Validation, and Maintenance.” In particular, this report fulfills milestone M3SF-21OR020401016, “Implement on-the-fly dose analysis methodology in UNF-ST&DARDS” within work package SF-21OR02040101, “Commercial SNF Characterization - ORNL.” The Used Nuclear Fuel - Storage, Transportation & Disposal Analysis Resource and Data System (UNFST& DARDS) enables automated dose rate calculations for spent nuclear fuel (SNF) transportation packages and storage casks using a Monte Carlo radiation transport code. The explicit method uses a detailed model of the SNF system and its contents. Therefore, a dose rate calculation is required for each as-loaded transportation package or storage cask because the SNF assemblies within a canister typically have unique irradiation characteristics. An alternate method, referred to as the “on-the-fly” shielding analysis method, has been proposed that requires only a set of Monte Carlo dose rate calculations for each transportation packaging/storage cask design. The results of the Monte Carlo dose rate calculations are independent of the SNF assembly irradiation and decay characteristics. The dose rate values may then be combined with the radiation source strength of the SNF assemblies associated with a particular transportation packaging/storage cask design to determine actual dose rates. This report presents on-the-fly dose rate calculations for a representative SNF storage cask and verification of the on-the-fly dose rate calculation results by comparison with reference dose rate calculations using the explicit Monte Carlo dose rate calculation. The on-the-fly shielding analysis method was implemented in UNF-ST&DARDS. A Python program was developed to process the MAVRIC dose rate results obtained by source particle type, energy group, and fuel geometry region. A Python processor created binary files, which were saved as a special UNF-ST&DARDS library for on-the- fly shielding analyses. UNF-ST&DARDS uses the precalculated on-the-fly binary libraries generated by the Python data processor and directly executes the Python code for on-the-fly dose analysis. This Python code unzips the pre-generated binary files mentioned above, reads the data, and combines them with user-specified sources for dose and uncertainty calculations. The Python programs were verified using Excel calculations and by comparison with the values obtained with the MAVRIC post-processing utilities applied to the 3dmap files. This method can currently be used to determine dose rates for as-loaded HI-STORM FW storage casks. The UNF-ST&DARDS analysis wizard for on-the-fly shielding analysis is described in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Making Uintah Performance Portable for Department of Energy Exascale Testbeds

To help ease ports to forthcoming Department of Energy (DOE) exascale systems, testbeds have been made available to select users. These testbeds are helpful for preparing codes to run on the same hardware and similar software as in their respective exascale systems. This paper describes how the Uintah Computational Framework, an open-source asynchronous many-task (AMT) runtime system, has been modified to be performance portable across the DOE Crusher, DOE Polaris, and DOE Sunspot testbeds in preparation for portable simulations across the exascale DOE Frontier and DOE Aurora systems. The Crusher, Polaris, and Sunspot testbeds feature the AMD MI250X, NVIDIA A100, and Intel PVC GPUs, respectively. This performance portability has been made possible by extending Uintah’s intermediate portability layer [18] to additionally support the Kokkos::HIP, Kokkos::OpenMPTarget, and Kokkos::SYCL back-ends. This paper also describes notable updates to Uintah’s support for Kokkos, which were required to make this extension possible. Results are shown for a challenging radiative heat transfer calculation, central to the University of Utah’s predictive boiler simulations. These results demonstrate single-source portability across AMD-, NVIDIA-, and Intel-based GPUs using various Kokkos back-ends.

Holmen, John↗

Effects of delta ray electrons on measurement uncertainties of harp system

A harp system, which is a multi-wire beam profile monitoring (MWPM) system, is planned upstream of the spallation target to make in situ calibration of beam current density configuration on the target along with beam imaging from luminescent coating on the beam entrance window at the Second Target Station (STS) of the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL). This beam interception-based beam diagnostics system on the target will be used to ensure that the maximum beam loads on the target are within the design range during neutron production. Current design of the harp consists of three layers of measurement wires each of which is sandwiched between voltage biasing wire planes. The signal obtained from each measurement wire layer is disturbed by secondary electrons (SE) and delta rays produced by beam-matter interactions in neighboring wires and ionization of residual gases in accelerator vacuum. While the backgrounds from SE can be suppressed by voltage biasing, the delta-ray electrons with kinetic energies above keV ranges overcome the electric potential bias. In this paper, we study the effects of delta-rays on the measurement uncertainties of MWPM using the particle transport simulation code FLUKA. Furthermore, the cases where the harp system is installed in the proximity of a large delta ray sources such as proton beam window or in the core vessel filled with sub-atmospheric gas have been studied.

Lee, Yong Joong↗

Materials for Advanced Ultra-Supercritical (A-USC) Steam Turbines --- A-USC Component Demonstration

The U.S. Advanced Ultra-Supercritical (A-USC) Consortium was formed in 2001 as a government/industry program, sponsored by the U.S. Department of Energy (DOE) and the Ohio Coal Development Office (OCDO) and cost shared by industrial and not-for-profit partners. The purpose of the consortium was to advance the state of the art for power generation by evaluating and developing materials that allow the use of advanced steam cycles in coal-based power plants. These advanced cycles, with steam temperatures up to 1400°F (760°C), can increase the efficiency of coal-fired boilers from an average of 35% (current U.S. fleet) to more than 45% higher heating value (HHV) (>49% lower heating value [LHV]). The increase in a plant’s efficiency is limited unless new materials able to withstand these higher operating temperatures and pressures are identified and approved for use. The A-USC Consortium identified these needed materials during earlier phases of the program. It developed the welding and joining techniques along with manufacturing processes for casting and wrought products made from these new high-nickel alloys. It subjected these materials to extensive laboratory and steam loop testing. It then obtained ASME code approval for their use in U.S. boiler systems. The program’s successes leave this last remaining activity (ComTest Phase 2) that the U.S. utility industry has recommended to be accomplished prior to commercialization. The focus of the activity is the evaluation and demonstration of commercial readiness for “full scale” components to be made from these nickel-based alloy materials and provided by a U.S. domestic supply chain that is new to working with these alloys. According to studies completed by the Electric Power Research Institute (EPRI), the cost of an A-USC plant is approximately 20% higher than a non-A-USC plant because of its use of nickel-based alloys needed for the high temperature operating conditions. However, CO 2 reductions of approximately 30% from the current fleet average provide a strong incentive for its consideration. The actual costs and perceived value for CO 2 abatement will determine whether new or retrofitted plants are undertaken, although decisions to build A-USC plants in India would indicate its economic feasibility while also being part of a global carbon emissions strategy. The work by the A-USC Consortium, prior to the start of the ComTest project, has included lab scale and pilot scale materials testing, both in air and oxy-combustion. This testing has included air-cooled and steam-cooled “loops” that were installed into existing operating utility boilers to gain exposure of these materials to realistic conditions of high temperature and corrosion caused by the constituents in the coal ash. The A-USC Consortium also gained ASME Code approval of the Inconel 740 material, has cast and extruded the largest high nickel precipitation hardened alloys, and developed unique welding techniques to avoid problems identified by the competing European program. However, as valuable as these material test loops and accomplishments have been for obtaining information, their scale is below that required to minimize the risk associated for a U.S. utility to build a multibillion-dollar A-USC power plant. To reduce the final identified risk barrier to full-scale commercialization of these advanced materials and systems, the A-USC Consortium (guided by a utility industry advisory committee) has identified the key areas of the technology they desire to see as being capable of full-scale manufacturing and/or fabrication from an identified, capable U.S. domestic supplier base. A significant amount of work was accomplished during Phase 1 to identity the components, as well as the component size, that would be manufactured from advanced alloys such as Inconel 740H or Haynes 282 alloys. Pathways to supply these components for ComTest have been identified, as well as any further development that would be required. The Phase 2 effort used Phase 1 findings for designing these key full-scale components for A-USC boilers and turbines to include large castings; extrusions, forgings, fabrication of water walls and steam loops with headers from advanced materials, raw material (such as pipe extrusion billets) are at the commercial readiness level to permit advancement to a demonstration project. The Phase 2 work scope was addressed by a diverse team, including government, industry, and not-for-profit partners. The work scope under Phase 2 addressed fabrication of components identified as being outside of the proven capabilities of the existing supply chain, including the following: Steam turbine rotor forging and Haynes 282 nozzle carrier casting Superheater and reheater header and tube assemblies Large-diameter pipe extrusions and forgings Test valve articles to support ASME Code approval. In addition, key fabrication steps were completed, including boiler weld overlays and simulated field repairs. Throughout, extensive inspection and quality assurance testing of the components were performed. The team worked to advance ASME Code approval for key components and processes. Although much of the focus of ComTest Phase 2 was the high-temperature nickel-based alloy materials, a broader range of materials were incorporated, which would be representative of the materials used in full-scale A-USC power plant applications and have cross-cutting applicability on other high-temperature power generation options, such as advanced nuclear, supercritical CO 2 cycles, and central solar receivers. This report that has been submitted is organized in the following manner: Section 1 contains an Executive Summary. Section 2 discusses the ComTest project background and organization. Section 3 discusses project management and reporting. Section 4 discusses the procurement of nickel-based alloy and other A-USC materials and components. Section 5 discusses the fabrication of procurement of nickel-based alloy and other A-USC materials and components. Section 6 discusses the fabrication of cast nickel-based A-USC steam turbine components. Section 7 discusses the fabrication of forged nickel-based A-USC steam turbine piping and steam pipe components. Section 8 discusses the qualification of pressure relieve valves (PRVs) for A-USC power plants. Section 9 discusses proposed plans for future evaluation of A-USC components. Section 10 contains the summary and conclusion.

01 COAL, LIGNITE, AND PEAT↗

Fusion Energy Research at Idaho National Laboratory: Experimentation and Simulation to Support Safety and Rapid Technology Development

Research into fusion energy is growing rapidly, responding to a call for sustainable sources of energy to replace fossil fuels and mitigate climate change. Within the United States, at least, researchers are also responding to the “Bold Decadal Vision” proposed by the White House, seeking to have a commercially relevant fusion pilot plant deployed within a decade. Before this can become a reality, many Fusion Science & Technology (FS&T) gaps remain. For over 45 years, Idaho National Laboratory has been at the forefront of addressing these FS&T gaps in the context of fusion safety and technology via the operation of world-leading experimental facilities within the Safety and Tritium Applied Research (STAR) Facility. Here, INL focuses on the tritium fuel cycle, conceptual system design studies, risk assessment, waste management, and materials safety. Modeling and Simulation (M&S) has also been a component of this portfolio of research, but, early on, focused on individual systems. Since 2019, active development and research on integrated whole device modeling tools based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework has been undertaken. This has culminated in a MOOSE-based version of the Tritium Migration and Analysis Program (TMAP), an INL code historically focused on tritium permeation and trapping within fusion systems. More recently, INL Laboratory Directed Research and Development funds have been used to create the Fusion ENergy Integrated multiphys-X (FENIX) code focused on scrape-off layer plasma physics and the first wall of a magnetically confined fusion device. This talk will focus on an overview of INL activities in the FS&T research area, with a particular focus on recent M&S activities and results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Scaling Uintah on the Aurora Exascale System up to 122,880 Intel Ponte Vecchio Xe Stacks

The challenge of being able to scale application codes based on the Asynchronous Many-Task (AMT) Uintah framework on the Department of Energy (DOE) Aurora exascale system is addressed in this work by considering a challenging Reverse Monte Carlo Ray Tracing radiation benchmark calculation. This benchmark involves potentially global all-to-all communication and uses adaptive mesh refinement and ray tracing to achieve scalability. This benchmark has been used as part of previous scalability studies on a number of pre-exascale systems and on the DOE Frontier exascale system. This paper describes steps taken to enable this benchmark to run successfully on up to 10,240 nodes and 122,880 Intel® Ponte Vecchio Xe stacks on the DOE Aurora exascale system. This scalability was achieved through a limited number of experiments on Aurora, given machine loads and its uniqueness. These experiments constitute valuable lessons learned to achieve scalability at this level. The resulting scalability runs, while few in number, demonstrate relatively good strong-scaling characteristics. A detailed analysis of these results provides important indications about the path to scalability on Aurora for future work. Overall, these results continue the remarkable ability of this AMT approach to produce scalable solutions for challenging problems at extreme scale on heterogeneous architectures.

Garcia, Marta [Argonne National Laboratory (ANL)]↗

Retargetable Optimizing Compilers for Quantum Accelerators via a Multi-Level Intermediate Representation

In this work, we present a multi-level quantum-classical intermediate representation (IR) that enables an optimizing, retargetable compiler for available quantum languages. Our work builds upon the Multi-level Intermediate Representation (MLIR) framework and leverages its unique progressive lowering capabilities to map quantum languages to the LLVM machine-level IR. We provide both quantum and classical optimizations via the MLIR pattern rewriting sub-system and standard LLVM optimization passes, and demonstrate the programmability, compilation, and execution of our approach via standard benchmarks and test cases. In comparison to other standalone language and compiler efforts available today, our work results in compile times that are 1000x faster than standard Pythonic approaches, and 5-10x faster than comparative standalone quantum language compilers. Our compiler provides quantum resource optimizations via standard programming patterns that result in a 10x reduction in entangling operations, a common source of program noise. We see this work as a vehicle for rapid quantum compiler prototyping.

43 PARTICLE ACCELERATORS↗

All-electron APW+ lo calculation of magnetic molecules with the SIRIUS domain-specific package

We report APW+lo (augmented plane wave plus local orbital) density functional theory (DFT) calculations of large molecular systems using the domain specific SIRIUS multi-functional DFT package. The APW and FLAPW (full potential linearized APW) task and data parallelism options and the advanced eigen-system solver provided by SIRIUS can be exploited for performance gains in ground state Kohn–Sham calculations on large systems. This approach is distinct from our prior use of SIRIUS as a library backend to another APW+lo or FLAPW code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a several hundred atoms in the unit cell without having to make technical choices that result in the loss of accuracy with respect to that needed for the study of magnetic systems.

Chemistry↗

Quasioptical propagation and absorption of electron cyclotron waves: simulations and experiment

Electron-cyclotron resonance heating is an essential tool for manipulating fusion plasmas and has been diligently studied for decades through numerical simulations and experiments. Here, we report the first comparison of simulations using the quasioptical code PARADE (PAraxial RAy DEscription) with experiments using a target-plate system on the Large Helical Device. We find that the numerical and experimental results agree qualitatively, which makes PARADE a promising code for modeling of electron-cyclotron wave beams in future experiments. The signature advantage of PARADE is its ability to capture both mode conversion and inhomogeneity of the dissipation rate across the beam cross section. Accounting for these effects, which can noticeably affect the power deposition, significantly improves the agreement between numerical results and experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Large-Scale Hydrogen Storage Cyber Risk Assessment

Hydrogen storage systems may become more widely deployed throughout the country, and so it is possible that individual and interconnected systems will be exposed to cyber-attacks. These events can cause physical and financial harm to employees, people in the vicinity of the facility, and the company that owns the facility. The two main ways bad actors may access information or control from a hydrogen storage facility are through information technology and operations technology devices, the former of which refers to data and information from networked devices and the latter of which refers to onsite controls for the physical system. Both types of entryways into the system should be considered when companies conduct cyber risk assessments and when regulators develop or revise relevant codes and standards. This report analyzes cybersecurity risks associated with a generic hydrogen storage system by outlining the system's purpose and the importance of its cybersecurity. The hydrogen storage system architecture and communication protocols are provided to understand potential cyber vulnerabilities. Later, an event tree analysis is performed on hydrogen operation to identify system weaknesses by outlining potential attack scenarios. This report also identifies critical cyber assets related to different hydrogen operations followed by an examination of potential threats, and the impact of cyber assets on those operational assets.

08 HYDROGEN↗