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DOE OSTI2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Foreword: Special issue on the U.S. Department of Energy Microreactor Program

This is a foreword for a sponsored Nuclear Technology Special Issue that is focused on the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) Microreactor Program and associated research and development (R&D) activities. Led by Idaho National Laboratory (INL), the DOE-NE Microreactor Program is one of four, national advanced reactor campaigns under the Advanced Reactor Technologies umbrella in the Office of Nuclear Reactor Deployment. The other three national advanced reactor campaigns are focused on Molten Salt, High Temperature Gas, and Fast reactor concepts providing a robust portfolio of national laboratory and university expertise and R&D infrastructure in support of enabling and accelerating commercial deployment of advanced reactor (generally non-light water cooled) concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Developing a Process for Collaboration-Based Siting of a Federal Consolidated Interim Storage Facility in the United States: Learning from Communities Living with Legacy Waste

In June of 2023, the U.S. Department of Energy (DOE), Office of Nuclear Energy (NE) announced the selection of its Collaboration-Based Siting (CBS) Consortia, a group of 12 awardees, including the Consortium for Risk Evaluation with Stakeholder Participation (CRESP) (led by Vanderbilt University) to assist DOE-NE with the development of its process for siting a federal consolidated interim storage facility (FCISF) for spent nuclear fuel (SNF) storage. At this time, DOE NE is not soliciting interested host communities, rather the CBS Consortia are tasked with in-depth engagement, mutual learning, and capacity building to provide DOE NE with feedback on the CBS process. CRESP’s objective is to engage communities in two regions (the Pacific Northwest and the Southeast) with sites currently storing defense- and research-related SNF to foster learning concerning the best and worst practices in community participation in risk-informed decision making. This includes learning from existing structures for public input in radioactive waste management decision making [e.g. citizen advisory boards (CABs)] and other local parties about how to build and sustain trust among the parties. CRESP has been working to engage stakeholders and Tribes surrounding two DOE sites historically differing in receptiveness to engaging with DOE and trusting in DOE to accomplish its missions. CRESP’s approach to date has consisted of (1) engaging voluntarily members and former members of the DOE Office of Environmental Management’s CABs to develop a mutual understanding of their perspectives, values, and experiences related to risk and participatory decision making; (2) engaging members of those communities that would likely be part of any radioactive waste management discussions and who may provide valuable feedback for the development of the CBS process; and in the longer term, (3) engaging communities to foster knowledge sharing on understanding and definitions of risk and how risk is factored into community decision making. Our emphasis is to identify opportunities for improving risk communication frameworks, strategies, and decision making. The selection of a future FCISF site is likely to result in the creation of a structure similar to a CAB composed of members of the local community. We anticipate that these insights can help DOE NE learn from existing participatory risk communication structures in place at sites storing defenseor research-related SNF to understand best practices for fostering enduring and participatory relationships with future CABs. Within this paper, we (1) describe CRESP’s overall approach to assisting DOE NE with maturing the CBS process; (2) present a summary of preliminary phase 1 project results, including the development of a body of knowledge (describing available resources to support community engagement, risk communica tion, and participatory decision making) and community ecosystem information (leveraging demographic, social, economic, and environmental attribute mapping and advanced sentiment analysis of social media data); and (3) based on these results, provide observations for future research opportunities to support the development of CBS processes for radioactive waste management facilities, generally.

collaboration-based siting↗

DOE OSTI2026

Systems Engineering and Analysis in Support of a US Federal Staging Facility for UNF

The US Department of Energy Office of Nuclear Energy (DOE-NE) Office of Spent Fuel and High-Level Waste Disposition is examining a set of system options and conducting supporting analyses to inform the development of an integrated waste management system, which may include one or more federal staging facilities (FSFs) for used nuclear fuel (UNF ) sited using a collaborative siting process. This paper focuses on the ongoing activities in two systems engineering and analysis work areas: (1) data and tools development, validation, and maintenance and (2) systems engineering execution. Within the first work area, the STANDARDS 5.0 UNF data and analysis tool, formerly known as UNF-ST&DARDS, is being developed as a foundational resource to assist in the management of UNF data. It has the key capability to model UNF throughout the entire back end of the fuel cycle. STANDARDS also includes several compatible analysis tools for the time-dependent characterization of UNF and related systems by interfacing with the SCALE code system for nuclear analysis and COBRA-SFS for thermal analysis. Also, within the data and tools area is the Next Generation System Analysis Model (NGSAM), which is an agent-based simulation software tool expressly designed to be capable of modeling the waste management system, including the transportation of UNF to and from a FSF. NGSAM has been developed to enable informed decision-making by providing the capability to analyze various potential system options for the management of UNF and high-level radioactive waste. Finally, in the systems engineering execution area, the team has begun to apply a disciplined systems engineering approach at the system level along with supporting analysis to guide the development of the FSF project requirements (including associated transportation infrastructure). Systems engineering principles and practices and their adaptation/application to design and development activities will ensure that the waste management system is effectively implemented as work proceeds. Other activities include investigating the implications of changes in various assumptions and parameters related to waste management systems, such as UNF acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, and different assumed facility operation start dates. Keywords: federal staging facility (FSF), used nuclear fuel (UNF), integrated waste management (IWM) system, Next Generation System Analysis Model (NGSAM), STANDARDS, systems engineering

Joseph, Robert↗

DOE OSTI2021

APS: High-Energy X-rays Expediting Applied and Fundamental Research

The Advanced Photon Source (APS) at Argonne National Laboratory (ANL) was designed and built as one of the first large 3rd generation synchrotrons operated at 7 GeV. The United States Department of Energy (DOE) Office of Science funded the construction and continues to fund the operation of this national facility. Furthermore, the beamlines were originally operated by Collaborative Access Teams (CAT), which allowed a strong involvement of research institutes, universities, and industry. Today 43 of 68 beamlines are operated by the X-ray Science Division (XSD) and 35 beamlines are directly funded by the DOE Office of Science. The APS became operational in 1995, and was planned right from the beginning with 4 beamlines dedicated to high-energy x-rays above 40 keV: 1-ID designed to study engineering materials science, 6-ID-D for magnetism and condensed matter research, 11-ID-B dedicated to magnetic Compton scattering using an Elliptical Multipole Wiggler, and 11-ID-C for materials science and condensed matter physics. These stations were later joined by the bending magnet beamlines 6-BM for white beam studies and 17-BM for rapid powder diffraction. CAT operated beamlines such as 15-ID for crystallography or 16-ID for high-pressure studies also use the high-energy x-ray regime frequently. The program in Compton scattering ended in 2004 and the wiggler was replaced by an undulator. 11-ID-B became the first dedicated station for Pair Distribution Function (PDF) Analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Generating synthetic occupants for use in building performance simulation

Occupant behaviour simulation frameworks can employ synthetic populations to characterize occupancy and behavioural patterns in buildings based on observed demographic data at a certain geographical location. For buildings, very few synthetic occupant populations have been generated. This paper uses a Bayesian Networks (BN) structural learning approach to synthesize populations of occupants in a multi-family housing case study. Two additional cases of office occupants and senior housing residents are considered as a cross-case comparison. Furthermore, we draw upon the extended version of drivers-needs-actions-systems (DNAS) framework to guide the selection of variables and data imputation. Our results show that the BN approach is powerful in learning the structure of data sets. The synthetic data sets successfully match the joint distributions of the underlying combined data sets. Experiments on the multi-family housing particularly show better performance than the office and senior housing cases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Individualized empirical baselines for evaluating the energy performance of existing buildings

The evaluation of building energy performance requires a baseline for comparison. Common empirical baselines are usually used for existing buildings since they are fast and convenient. However, the same type of building at the same location will receive the same baseline despite their difference in usage. Individualized baselines by creating building energy models are possible solutions, but it is labor intensive and time-consuming. To fill the gap, this study is to develop individualized empirical baselines for existing buildings in a fast way. First, common empirical baselines are created based on survey data. Then, to get training samples, building energy models for large-scale existing buildings are created and simulated. So finally, based on simulation results, mathematical models to get individualized empirical baselines in a fast way are created. U.S. medium office buildings were used as an example to demonstrate the method. We developed 30 mathematical models for medium office buildings in two vintages (constructed before 1980 and after 1980) and 15 climate zones. The mean absolute percentage errors (MAPE) between the individualized empirical baselines and the modeled baselines for those 30 mathematical models are all lower than 5.5%. An engineer can obtain the individualized empirical baseline for an existing building in a few seconds by using the open-source tool we developed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Design of the cryostat for High Field Vertical Magnet Testing Facility at Fermilab

High Field Vertical Magnet Test Facility (HFVMTF) is a joint project between the Office of High Energy Physics (HEP) and the Office of Fusion Energy Sciences (FES). Its construction is currently under way at Fermi National Accelerator Laboratory (Fermilab). As a part of the project a new double bath superfluid helium cryostat has been designed. The cryostat can accommodate magnets with up to 20 tonne weight and 1.3 m diameter. This paper discusses challenges and solutions for cryostat, lambda plate and heat exchanger design, and presents results of performance analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Energy Efficiency Scaling for 2 Decades (EES2) Roadmap for Computing

In response to the looming crisis in global energy consumption required for advanced computing applications, the United States Department of Energy (DOE) Advanced Materials and Manufacturing Technology Office (AMMTO) is leading a multi-organizational effort to define a roadmap for energy efficiency scaling for two decades (EES2) with the aim to reduce energy use in all aspects of computation by more than a factor of 1000 in two decades. By July of 2024, over 60 organizations representing industry, academia, and the national laboratories have pledged to work in various aspects of research and development to enable energy efficiency in computing including in the development of the EES2 roadmap, with an initial public release in 2024 as the first phase of an ongoing commitment to energy-efficient and sustainable computation.

Kaarsberg, Tina [U.S. Department of Energy (DOE)]↗

DOE OSTI2021

Applying Utility's Advanced Grid Technologies to Improve Resiliency of a Critical Load

The US DOE Office of Electricity's Energy Storage Program's joint R&D work with the Cordova Electric Cooperative (CEC) has deployed several advanced grid technologies that are providing benefits today to Cordova Alaska's electricity users. Advanced grid technologies deployed through DoE co-funded R&D include a 1MW Battery Energy Storage System (BESS), and enhanced monitoring including Phasor Measurement Units (PMU's) to help better understand the operational impacts of the added BESS. This paper will highlight key accomplishments to-date in deploying and using advanced grid technologies, and then outline the next phase of work that will use these technologies to implement an operating scheme to reconfigure the utility's distribution system and utility resources including BESS to provide emergency back-up power to a critical load: the Cordova Community Medical Center (CCMC). This paper will include additional insights on the use of utility resources to support critical loads via case study examples by the National Rural Electric Cooperative Assoc. (NRECA).

BESS↗

DOE OSTI2021

Operating a commercial building HVAC load as a virtual battery through airflow control

Virtual battery (VB) is an innovative method to model flexibility of building loads and effectively coordinate them with other resources at a system level. Unlike a real battery with a dedicated power conversion system for charging control, methods are required for operating building loads to deviate from the baseline to respond to grid signals. This paper presents a VB control for a commercial heating, ventilation, and air conditioning (HVAC) system to follow the desired power consumption in real-time by adjusting zonal airflow rates. The proposed method consists of two parts. At the system level, a mixed feedforward and feedback control is used to estimate the desired total airflow rate. At the zone level, two priority-based algorithms are then proposed to distribute the total airflow rate to individual zones. In particular, a zonal airflow limit estimation method is proposed using machine-learning techniques, in contrast to physics-based thermal models in existing studies, to more accurately capture zonal thermal dynamics and improve temperature control performance. An office building on the Pacific Northwest National Laboratory campus is implemented in EnergyPlus, and used to illustrate and validate the proposed control.

Wang, Jiyu↗

DOE OSTI2022

OVERVIEW OF PARTICLE DEPOSITION MODELS FOR SPENT NUCLEAR FUEL STORAGE SYSTEMS

Deposition models were built to evaluate contaminant deposition on spent nuclear fuel (SNF) canisters. The primary contaminant of concern is chloride, which is dispersed in the atmosphere and then deposits onto the canisters. During dry storage, the primary degradation process is likely to be Chloride Induced Stress Corrosion Cracking (CISCC) at the heat-affected zones of the canister welds. It is known that stainless steel canisters are susceptible to CISCC; however, the rate of chloride deposition onto the canisters is poorly known, based on sparse field data from a small number of sites. The models presented in this study could be useful for determining the rate of deposition on the canisters and the likelihood of CISCC to help with SNF canister ageing management. The deposition models were developed with the commercial computational fluid dynamics (CFD) code STAR-CCM+. Various deposition mechanisms were considered and incorporated into the models, and a sensitivity study was conducted to determine the most important mechanisms for deposition within a SNF storage system. The models included both a vertical and horizontal configuration storage system: NAC International’s Modular, Advanced Generation, Nuclear All-purpose STORage System (MAGNASTOR®) and a NUHOMS® horizontal storage module respectively. The resulting canister deposition on the horizontal canister is visually compared with inspection data taken onsite at the Calvert Cliffs Nuclear Power Plant. These models are preliminary, and development of the models will continue. Future validation exercises are currently being planned, including the Canister Deposition Field Demonstration (CDFD) effort funded by U.S. Department of Energy office of Nuclear Energy office of Spent Fuel Waste Science and Technology. The goal of the modeling presented is to demonstrate a potential modeling technique that could be used to plan and inform SNF canister ageing management programs with predictive models for the timing and occurrence of canister CISCC.

Suffield, Sarah R.↗

DOE OSTI2026

Toward the Limits of Nuclear Existence: First Science with FRIB

The opportunity to explore the properties of short-lived atomic nuclei—or rare isotopes—in laboratories has enabled discoveries across the sciences related to the nature of the nuclear force and the limits of nuclear existence, the origin of the elements in the Universe, the cosmic matter–antimatter asymmetry, and the application of rare isotopes for society and the nation. The newest-generation Facility for Rare Isotope Beams (FRIB) on the campus of Michigan State University commenced operations in May 2022 as a user facility for the US Department of Energy, Office of Science, Office of Nuclear Physics. FRIB provides fast, stopped, and reaccelerated beams of rare isotopes for measurements, serving a 1,800-member-strong community of scientists from around the world. Here, this article reviews some of the first results from FRIB, showcasing the breadth of the science discoveries that have already occurred while the facility is ramping up to full capability.

FRIB↗

DOE OSTI2021

Chalkboard 2 - How to Make Clean Hydrogen

Clean hydrogen is a carbon-free energy carrier that can be produced from water and sustainable energy sources such as wind, solar, and nuclear. Therefore, clean hydrogen is one of the best ways to not only decarbonize the energy supply system, but also address the zero-emission challenges specific to large-carbon emitting industries that are difficult to separate from fossil fuels. To help achieve the Biden Administration's goal of a 100% clean energy economy and net-zero emissions by 2050, several tens of millions of metric tons of clean, low-cost hydrogen will be needed annually. The HydroGEN Advanced Water Splitting Materials (AWSM) Consortium was established in 2016 as part of the Energy Materials Network (EMN) under the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Technologies Office to enhance the performance, improve the durability, and reduce the cost of clean hydrogen production technologies, and it is helping to advance the H2@Scale vision.

08 HYDROGEN↗

DOE OSTI2020

Sensitivity Analysis and Effective Parametrization of PEM Fuel Cell Models

The cost of proton-exchange-membrane fuel cells (PEMFCs) remains a major hurdle in large-scale commercialization of this technology. To improve their performance and reduce cost, novel materials and electrode designs are continuously envisioned, e.g., non-PGM catalyst layers, ultra-thin Pt/Pt-Ni based catalyst layers, structured ionomer arrays or NSTF catalyst layers.1 Understanding the impact of these improvement strategies can be extremely time and cost intensive due to complex physical phenomena and large design space. We have previously developed a PEMFC modeling framework2 which has been a time and cost effective tool for understanding and optimizing the complex multi-physics phenomena within PEMFCs; however, several of the cell parameters used in the modeling have large spread in measured data.3 Furthermore, several transport parameters such as water adsorption kinetics have not been accurately measured and the approximations are spread over several orders of magnitude. These uncertainties cause problems in ascertaining accuracy of the modeling approach and they reduce the predictive power of the numerical models. The aim of this work is to identify the sensitivity of PEFC numerical model outputs to various input parameters. The previously in-house developed MEA modeling framework2 is used for PEMFC modeling. The sensitivity of the model outputs with respect to inputs parameters is obtained by analyzing the condition numbers for different output-input pairs at varying operating conditions. An example of the sensitivity analysis is shown in Figure 1. The condition numbers are obtained for the entire possible range of input parameters at varying operating conditions to identify the most crucial parameters of the PEMFC model. Based on our preliminary analysis, parameters related to kinetics (exchange current density and ECSA) and heat/water management in electrodes and ionomer (ionomer fraction, thermal conductivity) are most crucial. One of the major goals of this work is to identify the most crucial set of parameters towards which the model shows maximum sensitivity. This will guide future experimentalists to measure these properties with higher accuracy. Furthermore, the sensitivity analysis will also enable us to optimize the PEMFC performance by selectively targeting the most sensitive parameters and thereby making the largest impact. Acknowledgements The work is funded under the Fuel Cell Performance and Durability Consortium (FC-PAD), by the Fuel Cell Technologies Office (FCTO), Office of Energy Efficiency and Renewable Energy (EERE), of the U.S. Department of Energy under contract number DE-AC02-05CH11231. The authors would like to thank Nathan Craig at Robert Bosch LLC for his valuable input in designing the sensitivity analysis. The authors would also like to thank Giovanna Bucci and Matthias Hanauer at Robert Bosch for their valuable inputs and discussion. References P. K. Sinha, W. Gu, A. Kongkanand and E. Thompson, J. Electrochem. Soc., 158, B831 (2011). L. M. Pant, M. R. Gerhardt, N. Macauley, R. Mukundan, R. L. Borup and A. Z. Weber, Electrochim. Acta, 326, 134963 (2019). R. Vetter and J. O. Schumacher, ArXiv181110091 Phys. (2018). Figure 1

Pant, Lalit↗

DOE OSTI2021

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.4.0

HyRAM+ is a software toolkit for conducting quantitative risk assessment (QRA) and consequence modeling for hydrogen and other alternative fuels infrastructure and transportation systems. HyRAM+ contains validated, simplified release behavior models, a standardized QRA approach, and engineering models and generic data relevant to hydrogen installations. HyRAM (hydrogen-only) versions 1.0 to 3.1 were developed by Sandia for the U.S. Department of Energy (DOE) Hydrogen and Fuel Cell Technologies Office (HFTO). The U.S. DOE Vehicle Technologies Office (VTO) and U.S. Department of Transportation (DOT) Pipeline and Hazardous Material Safety Administration (PHMSA) contributed to the development of HyRAM+ version 4.0 regarding the addition of methane (natural gas) and propane models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-10862 O

Groth, Katrina↗

DOE OSTI2022

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.4.1.1

Groth, Katrina↗

DOE OSTI2024

HyRAM+ (Hydrogen Plus Other Alternative Fuels Risk Assessment Models) v.5.1.1

Groth, Katrina↗