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DOE OSTI2022

Earned Value Management Systems for Operations Activities

An earned value management system (EVMS), which monitors contractor performance, is a requirement for program and project management for all major acquisitions by the United States Federal Government with development effort: (i.e., an asset requiring management attention because of its importance to an agency’s mission; high development, operating, or maintenance costs; high risk and/or high return). As an area less explored in earned value management (EVM) practices, this paper will survey the application of an EVMS for operations activities defined as: (1) Non-capital asset activities that are projects (or project - like) with definable start and end dates, with discrete scopes of work, and measurable accomplishments; as well as (2) Routine or recurring facility or environmental operations. This paper will examine the use of an EVMS to evaluate performance of operations and maintenance activities required once construction of a capital asset is complete and being used as intended. Such activities include upgrades and maintenance in order for capital assets to meet their mission function over a life-cycle (through repair, replacement, etc.). This paper will provide background on this topic from the perspective of the Department of Energy (DOE) Environmental Management (EM) Program. In addition, it will provide material from a panel discussion provided by a group of experts from the October 2019 Office of Environmental Management Project Management Workshop, as well as material from subsequent research on this topic.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Differentiable programming for online training of a neural artificial viscosity function within a staggered grid Lagrangian hydrodynamics scheme

Lagrangian methods to solve the inviscid Euler equations produce numerical oscillations near shock waves. A common approach to reducing these oscillations is to add artificial viscosity (AV) to the discrete equations. The AV term acts as a dissipative mechanism that attenuates oscillations by smearing the shock across a finite number of computational cells. However, AV introduces several control parameters that are not determined by the underlying physical model, and hence, in practice are tuned to the characteristics of a given problem. We seek to improve the standard quadratic-linear AV form by replacing it with a learned neural function that reduces oscillations relative to exact solutions of the Euler equations, resulting in a hybrid numerical-neural hydrodynamic solver. Because AV is an artificial construct that exists solely to improve the numerical properties of a hydrodynamic code, there is no offline ‘viscosity data’ against which a neural network can be trained before inserting into a numerical simulation, thus requiring online training. We achieve this via differentiable programming, i.e. end-to-end backpropagation or adjoint solution through both the neural and differential equation code, using automatic differentiation of the hybrid code in the Julia programming language to calculate the necessary loss function gradients. A novel offline pre-training step accelerates training by initializing the neural network to the default numerical AV scheme, which can be learned rapidly by space-filling sampling over the AV input space. We find that online training over early time steps of simulation is sufficient to learn a neural AV function that reduces numerical oscillations in long-term hydrodynamic shock simulations. These results offer an early proof-of-principle that online differentiable training of hybrid numerical schemes with novel neural network components can improve certain performance aspects existing in purely numerical schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Re-Defining Photovoltaic Efficiency Through Molecule Scale Control. Final Report

The direct conversion of sunlight into electricity represents one of the most important general means for sustainable energy production. Most modern photovoltaic cells are based on some form of semiconductor material such as silicon that is described by a characteristic energy or ''bandgap''. For solar rays with photon energy lower than the bandgap no absorption occurs and thus no energy is generated. For solar rays with photon energy greater than the bandgap, light may be absorbed to create a pair of electrical charges but only one bandgap of energy is created, leaving any additional energy lost as heat. Thus low bandgap materials can use a great part of the spectrum but can lose much of that energy; high bandgap materials fail to capture much of the spectrum. Thus there is a limit to the efficiency of such a solar cell that turns out to be about 32%. This limit is known as the Shockely-Queisser Limit. The Columbia EFRC program is dedicated to exploration of concepts that in principle can provide for efficiencies beyond this limit. One concept that this EFRC has explored for enhancing the efficiency of solar photovoltaic cells is called “Singlet Fission.” In this concept the absorption of light rays with photon energy at least twice the value of the basic bandgap for the system can produce two pairs of electrical charge carriers. If properly implemented this in principle can significantly reduce the energy lost as heat and give rise to solar cell efficiencies greater than the Shockley-Queisser limit. The problem is that there are virtually no materials that can undergo this process effectively. We have developed new materials that have demonstrated singlet fission efficiencies of almost 100%. We understand how these materials work and we have learned how to design many more systems in the future. So far we have only demonstrated the basic capability for efficient singlet fission. Much more work will be required to design and engineer specific materials that can be used practically in a solar cell system. In addition much work will be required to envision and demonstrate effective device structures that can utilize this concept. However these discoveries do provide the basis for an entirely new set of opportunities for more efficient solar energy generation moving beyond the Shockley-Queisser limit. A second part of the EFRC research program has been to investigate the material and device properties of an entirely new set of materials based on two-dimensional sheets (“ultra-thin”) with thicknesses of only one atom, or a single molecule or just a few atoms. These materials can exhibit conducting, insulating, and semiconducting character and thus they can form the basis for entirely new types of electrical devices. Recent fundamental investigations of these materials, at Columbia and elsewhere, demonstrate clearly that the flow of electrical charges in these systems is fundamentally different from the nature of electrical current flow in conventional materials. This fact presents many possibilities for new photovoltaic device concepts. The EFRC research team has achieved world leadership in the creation and understanding of these materials and in developing the fabrication techniques necessary to create useful devices from them. We have developed the basic fabrication methodology to build structures of these materials into complex device structures, layer by layer. Our EFRC research team has pioneered the synthesis and understanding for graphene, perhaps the simplest of these materials. Graphene can function as a highly transparent conducting material, capable of funneling an electrical charge over reasonable distances without significant energy loss. The EFRC program has also pioneered the development of ultra-thin sheets that function in a way analogous to semiconductor materials as well as sheets that act as electrical insulators. These developments therefore enable the construction of solar cells based on totally different physics from conventional cells. Because the electrons in these ultra-thin sheets interact strongly they will exhibit behaviors quite different from conventional materials with potential to operate at efficiencies beyond the Shockley-Queisser limit. In our EFRC program we have laid out many of the fundamental properties of these materials including the development of unique fabrication techniques. We discovered several new effects that demonstrate strong electron coupling. We have demonstrated the first solar cell that can actually generate electrical power at a high basic efficiency from these fundamentally new materials. There is much more science and technology required before these devices can become practical, but there is also very strong activity worldwide to build electronic devices from these materials, thus providing infrastructure and technical capability to develop these concepts.

14 SOLAR ENERGY↗
DOE OSTI2016

Orange County Photovoltaic Project & Educational COmponent

The purpose of this report is to discuss the projects implemented, utilizing Department of Energy grant funds, to support the use and understanding of renewable energy in Orange County, Florida and the Greater Orlando Area. Orange County is located in the State of Florida and is most popularly referred to as Orlando. The greater Orlando area’s current population is 1,225,267 and in 2015 was the first destination to surpass 60 million visitors. Orange County utilized grant funds to add to the growing demand for access to charging stations by installing one level 2 dual NovaCharge CT4021 electric vehicle charging station at the Orange County/University of Florida Cooperative Extension Center. The charging station is considered a “smart” charger connected to a central network operated by a third party. Data collected includes the number of charging sessions, session start and end times, the electricity usage, greenhouse gases saved and other pertinent data used for reporting purposes. Orange County continues to support the use of electric vehicles in Metro Orlando and this project continues to bring awareness to our public regarding using alternative vehicles. Additionally, we offer all visitors to the Orange County/University of Florida Cooperative Extension Center free charges for their electric vehicles 24 hours a day. Since the operation of the charging station there have been 52 unique driver users, a total of 532.2258 kg of greenhouse gas savings and 159.03 gallons of gasoline savings. The installation of the additional electric vehicle charging station is part of a county-wide goal of promoting implementation of renewable energy technologies as well as supporting the use of electric vehicles including the Drive Electric Orlando & Florida programs. http://driveelectricorlando.com/ & ; http://www.driveelectricflorida.org/ . Grant funds were also used for Outreach and Educational efforts. Educational efforts about renewable energy were accomplished through the continued support as well as a proposed expansion and potential relocation of the Climate Change Education Center. The growth of the Climate Change Education Center focused on 2 educational subsectors. The first educational sector focused on an apprenticeship with university students. The second sector Orange County partnered with a hospitality college that held seminars to educate students in sustainability best practices that would influence the industry as a whole as students take jobs around the U.S. and other parts of the world. Orange County completed five of the originally proposed six educational seminars. The first seminar focused on community based social marketing techniques for driving sustainable behavior changes. The second seminar held was a green team workshop. The third seminar focused on urban sustainability planning. The fourth and fifth seminars held were Florida Energy Code workshops for building inspectors. A sixth transit oriented development seminar in partnership with Rollins College was explored, but was not conducted because the proposed on campus venue was not accessible for an extended period of time due to renovations. Additionally, an ENERGY STAR training program was conducted with students from the University of Central Florida; three of the five buildings assessed received ENERGY STAR ratings; one student completed the training and received their certification as an ENERGY STAR Specialist. Background: Location: Orange County is located in the central region of the State of Florida and is most popularly known for including the City of Orlando. The greater Orlando area’s current population is 1,225,267 and is home to large corporations such as Walt Disney World, Universal Studios Orlando, Ritz Carlton, Darden Restaurants, and the nation’s second largest convention center. Opportunities Identified: Encouraging Sustainability in Major Sectors: The Central Florida economy is largely dependent on the hospitality industry and in 2015 it was the first destination to surpass 60 million visitors. With over 60 million visitors each year, 120,000 hotel rooms, 4,000 restaurants, and 75 theme parks and attractions, the local hospitality industry provided a wealth of opportunity to reduce greenhouse gas emissions through building energy efficiency and renewable energy. Accordingly, Central Florida is an ideal training ground for teaching best practices for sustainability focused on the hospitality industry. Meeting the Growing Demand for Electric Vehicle Infrastructure: According to the 2014 U.S Clean Tech Leadership Index Report, nationwide electric vehicle ownership in the top 50 largest metro areas increased sharply in 2013; the Orlando Metro Area was ranked #5 in the nation in in terms of electric vehicle charging stations per one million people. Additionally, the Orange County 2014-2015 Annual Sustainable Orange County Report indicated there are 300 electric vehicle charging stations in Central Florida (roughly 300 charging stations within ~70 mile radius available to our residents of Orange County). By increasing and improving access to charging stations, Orange County supports the growing demand for renewable energy technologies. Project Achievements/Accomplishments: Installed an Electric Charging Station: Orange County utilized grant funds to install one level 2 dual NovaCharge CT4021 electric vehicle charging station at the Orange County/University of Florida Cooperative Extension Center. The charging station is considered a “smart” charger connected to a central network operated by a third party that monitors the number of charging sessions, session start and end times, the electricity usage, greenhouse gases saved and other pertinent data. During the six months of operation of the charging station there have been 52 unique driver users of the charging station; a total of 532.2258 kg of greenhouse gas savings and 159.03 gallons of gasoline savings. Operation and Potential Relocation of the Orange County Climate Change Education Center: The Climate Change Education Center, originally located within the Orange County Convention Center, served as a central place to inform and educate commercial and residential sectors of environmental, health, and economic benefits of renewable energy, energy efficiency, and greenhouse gas emission reductions. Grant funds were used to pay for the rent required to maintain a lease at the Convention Center, conduct five educational workshops, and for planned upgrades to the Center displays highlighting a number of energy efficiency and renewable energy projects implemented at the Orange County Convention Center and Downtown Orange County. An initial design concept for an upgraded Climate Change Education Center and educational displays was proposed. However, after the Convention Center determined the space occupied by the Climate Change Education Center; a feasibility study for relocation to the proposed area was conducted in October 2013. In December 2013, it was determined that the desired location of the for the Climate Change Education Center at the Orange County Extension Education Center provided too many construction challenges for relocation with too many building retrofits and access problems, including lack of access for loading and unloading exhibits as well as roof drainage relocations and sewer service connection issues. Another suitable location for relocating the Climate Change Education Center could not be located so the project was terminated. The Climate Change Education Center is no longer in existence in Orange County and has been eliminated. Grant funds were used to pay for marketing services for a state wide marketing program including solar & other renewable energy technologies for rebranding and developing marketing materials including web site design and updating. A website was maintained and updated the www.PowerUpGreenEnergy.com website (no longer in service). Sustainability Training for the Hospitality Industry and Major Sectors: To introduce energy efficiency and renewable energy concepts to the hospitality industry, Orange County partnered with a hospitality college that held seminars to educate students in sustainability best practices that would influence the industry as a whole as students take jobs around the U.S. and other parts of the world. Orange County completed five of the originally proposed six education seminars. Seminar topics included: driving sustainable behavior change through community based social marketing; green team programs; urban sustainability planning; and Florida Energy Code workshops for building inspectors. In partnership with Rollins College, a sixth seminar focused on transit-oriented development was explored, but was not conducted due to extended renovations at the proposed on-campus venue. Green Job Training Development: To promote green industry development and on-the-job training in occupations that encourage energy efficiency and resource reduction, Orange County piloted an ENERGY STAR training and apprenticeship program with students from the University of Central Florida; three students applied for the program; one student completed the training and received their certification as an ENERGY STAR specialist; three of the five buildings assessed received ENERGY STAR Ratings.

14 SOLAR ENERGY↗
DOE OSTI2022

Inverse Calculation of Burden Distribution Matrix Using B-spline Model Based PDF control in Blast Furnace Burden Charging Process

The inverse calculation of burden distribution matrix (BDM) is one of the most important challenges in the blast furnace operation in iron-making processes. In general, blast furnace consumes 65% of the total energy for the whole steel-making. Focusing on this practical challenge, this article proposes a new burden distribution spatial model in calculating burden charging process, and develops a B-spline approximation-based probability density function (PDF) control algorithm to assign the expected thickness distribution of burden layer and, thus, develops a new method for the required inverse calculation of BDM. First, a novel method for the thickness distribution of burden layer is given using B-spline model to produce an expected distribution shape subjected to a desired tracking within a specific spatial constraint. Then, according to the coexistence of continuous and bounded discrete variables in BDM, a novel hybrid optimization control method by combining integer programming and PDF tracking is further established for the effective inverse calculation of BDM. Finally, the proposed PDF-based iterative inverse calculation of BDM using B-spline models are tested using various data from industrial examples. Furthermore, the simulation results show that the proposed method is well suited to solve the BDM inverse calculation problem in practice.

42 ENGINEERING↗
DOE OSTI2018

2019 Site Sustainability Plan (Narrative)

Clean energy and sustainability, long at the core of the United States (U.S.) Department of Energy (DOE) mission and championed at Sandia National Laboratories (SNL), are reinforced in Executive Order (EO) 13834, Efficient Federal Operations. Though no longer in effect as of May 2018, EO 13693, Planning for Federal Sustainability in the Next Decade, is referenced throughout this document. DOE's Strategic Sustainability Performance Plan (SSPP) embodies the Department's sustainability commitment and establishes the foundation for DOE to meet the objectives of the EO. The SNL Site Sustainability Plan (SSP) is prepared annually to support DOE's Strategic Sustainability Performance Plan (SSPP) and the National Nuclear Security Administration's (NNSA) sustainability goals and broader sustainability program. Accordingly, the content of this SSP covers the SNL contributions toward meeting the DOE sustainability goals, including the DOE requirement to comply with EO 13834. This SSP fulfills the contractual requirement for National Technology & Engineering Solutions of Sandia, LLC (NTESS), the management and operating (M&O) contractor for SNL, to deliver an annual sustainability plan to the NNSA and Sandia Field Office (SFO). The SNL Environmental Management System (EMS) implements sustainable practices for enhancing environmental, energy, and transportation management performance. SNL's EMS is a quality-based system modeled on the Plan-Do-Check-Act structure for continuous improvement. The EMS is a part of SNL's Integrated Safety Management System and functions within the overall Laboratory Operating System. The SNL EMS is International Organization for Standardization (ISO) 14001 certified and incorporates all relevant federal, state, local, and DOE requirements. The EMS is coordinated and implemented through 20 environmental programs, five of which are included within the scope of this SSP: Air Quality Compliance (AQC); Materials; Sustainability & Pollution Prevention; Energy and Water; Fleet Services; and, Waste Management.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Development of a SPARK Training Dataset

In its first five years, the National Nuclear Security Administration’s (NNSA) Next Generation Safeguards Initiative (NGSI) sponsored more than 400 undergraduate, graduate, and post-doctoral students in internships and research positions (Wyse 2012). In the past seven years, the NGSI program has, and continues to produce a large body of scientific, technical, and policy work in targeted core safeguards capabilities and human capital development activities. Not only does the NGSI program carry out activities across multiple disciplines, but also across all U.S. Department of Energy (DOE)/NNSA locations in the United States. However, products are not readily shared among disciplines and across locations, nor are they archived in a comprehensive library. Rather, knowledge of NGSI-produced literature is localized to the researchers, clients, and internal laboratory/facility publication systems such as the Electronic Records and Information Capture Architecture (ERICA) at the Pacific Northwest National Laboratory (PNNL). There is also no incorporated way of analyzing existing NGSI literature to determine whether the larger NGSI program is achieving its core safeguards capabilities and activities. A complete library of NGSI literature could prove beneficial to a cohesive, sustainable, and more economical NGSI program. The Safeguards Platform for Automated Retrieval of Knowledge (SPARK) has been developed to be a knowledge storage, retrieval, and analysis capability to capture safeguards knowledge to exist beyond the lifespan of NGSI. During the development process, it was necessary to build a SPARK training dataset (a corpus of documents) for initial entry into the system and for demonstration purposes. We manipulated these data to gain new information about the breadth of NGSI publications, and they evaluated the science-policy interface at PNNL as a practical demonstration of SPARK’s intended analysis capability. The analysis demonstration sought to answer the question, “Who leads research and development at PNNL, scientists or policy researchers?” The analysis was inconclusive as to whether policy researchers or scientists are primary drivers for research at PNNL. However, the dataset development and analysis activity did demonstrate the utility and usability of the SPARK dataset. After the initiation of the NGSI program there is a clear increase in the number of publications of safeguards products. Employing the natural language analysis tool IN SPIRE™ showed the presence of vocation- and topic-specific vernacular within NGSI sub-topics. The methodology developed to define the scope of the dataset was useful in describing safeguards applications, but may be applicable for research on other topics beyond safeguards. The analysis emphasized the need for an expanded dataset to fully understand the scope of safeguards publications and research both nationally and internationally. As the SPARK dataset grows to include publications outside PNNL, topics crosscutting disciplines and DOE/NNSA locations should become more apparent. NGSI was established in 2008 to cultivate the next generation of safeguards professionals and support the development of core safeguards capabilities (NNSA 2012). Now a robust system to preserve and share institutional memory such as SPARK is needed to inspire and equip the next generation of safeguards experts, technologies, and policies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2014

A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

We present a new formulation of the time-dependent theory of Resonance-Raman spectroscopy (TD-RR). Particular attention has been devoted to the generality of the framework and to the possibility of including different effects (Duschinsky mixing, Herzberg-Teller contributions). Furthermore, the effects of different harmonic models for the intermediate electronic state are also investigated. Thanks to the implementation of the TD-RR procedure within a general-purpose quantum-chemistry program, both solvation and leading anharmonicity effects have been included in an effective way. The reliability and stability of our TD-RR implementation are validated against our previously proposed and well-tested time-independent procedure. Practical applications are illustrated with some closed- and open-shell medium-size molecules (anthracene, phenoxyl radical, benzyl radical) and the simulated spectra are compared to the experimental results. More complex and larger systems, not limited to organic compounds, can be also studied, as shown for the case of Tris(bipyridine)ruthenium(II) chloride.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Comparative Study of Interface Techniques for Transmission and Distribution Dynamic Co-Simulation

Transmission and distribution (T&D) dynamic co-simulation is a practical and effective approach to leverage existing simulation tools for transmission and distribution systems to simulate dynamic stability and performance of T&D systems in a systematic manner. Given that these tools are developed as stand-alone programs and there are inherent differences between them, interface techniques become critical to “bridge” them. Two important unsolved questions are: 1) which interface technique is better and should be used, and 2) how the modeling and simulation capabilities in these tools that are available and can be exploited for co-simulation should be considered when selecting an interface technique. This paper presents a comprehensive study for different interface techniques that can be employed for T&D dynamic co-simulation. The study provided insights to the pros and cons of each interface technique, and helped researchers make informed decisions on choosing a proper interface technique.

Huang, Qiuhua↗
DOE OSTI2015

SU-E-P-20: Personnel Lead Apparel Integrity Inspection: Where We Are and What We Need?

Purpose: In recent years, tremendous efforts have been devoted to radiation dose reduction, especially for patients who are directly exposed to primary radiation or receive radiopharmaceuticals. Limited efforts have been focused on those personnel who are exposed to secondary radiation while fulfilling their work responsibilities associated with diagnostic imaging and image-guided interventions. Occupational exposure is compounded in daily practice and can lead to a significant radiation dose over time. Personnel lead apparel is a well-accepted engineering control to protect healthcare workers when radiation is inevitable. The question is, do we have a nationally established program to protect personnel? This study is to investigate the lead apparel inspection programs among the USA. Methods: A series of surveys of state regulations, the University Health System Consortium, and federal regulations and regulations determined by accrediting bodies were conducted. The surveys were used to determine the current status of lead apparel programs regarding integrity inspections. Based on the survey results, a thorough program was proposed accordingly. Results: Of 50 states, seventeen states and Washington D.C. require lead apparel integrity inspections within their state regulations. Eleven of these states specify that the inspection is required on an annual basis. Two of these states require lead apron integrity checks to be performed semi-annually. Eleven out of the two hundred academic medical centers surveyed responded. The results show that the method (visually vs. fluoroscopy) used to conduct lead apparel integrity checks differ greatly amongst healthcare organizations. The FDA, EPA, CRCPD and NCRP require lead apparel integrity checks. However, the level of policies is different. A standard program is not well established and clearly there is a lack of standardization. Conclusion: A program led by legislative (state or federal government) and with specific frequency, methods, tracking and criteria is needed to ensure the integrity of personnel lead apparel.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Final Technical Report - Clean Technology Accelerator Program (CLEANTAP)

Formerly known as the Clean Technology Accelerator Program (CleanTAP), the Incubatenergy Network was proposed via the National Incubator Initiative for Clean Energy (NIICE) to improve coordination and collaboration amongst incubators and accelerators from across the country, and to assist in developing a set of best practices to help improve incubator performance standards. Support networks are in place in many areas around the United States to help guide entrepreneurs along their paths to success. Through knowledge sharing and access to best practices, the clean energy developer community, and thus the public at large, will benefit from improvements in incubators and accelerators to support the entrepreneurial ecosystem and facilitate the commercialization of clean energy technologies. The Incubatenergy Network’s objective was three-fold: It was to serve as a comprehensive source of information about US clean energy incubators, to foster engagement and communication between clean energy incubators, and to provide a rich resource of experts and mentors. Launched in 2014 through a partnership among the Electric Power Research Institute (EPRI), the U.S. Department of Energy (DOE), and the National Renewable Energy Laboratory (NREL), the Incubatenergy Network is a network of approximately 25 technology incubators and accelerators located across the U.S., and expanding internationally, that supports more than 500 startup companies focused on a wide variety of cleantech solutions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

Physical Security Model Development of an Electrochemical Facility.

Nuclear facilities in the U.S. and around the world face increasing challenges in meeting evolving physical security requirements while keeping costs reasonable. The addition of security features after a facility has been designed and without attention to optimization (the approach of the past) can easily lead to cost overruns. Instead, security should be considered at the beginning of the design process in order to provide robust, yet efficient physical security designs. The purpose of this work is to demonstrate how modeling and simulation can be used to optimize the design of physical protection systems. A suite of tools, including Scribe3D and Blender, were used to model up a generic electrochemical reprocessing facility. Physical protection elements such as sensors, portal monitors, barriers, and guard forces were added to the model based on best practices for physical security. One outsider theft scenario was examined with 4-8 adversaries to determine security metrics. This work fits into a larger Virtual Test Bed 2020 Milestone in the Material Protection, Accounting, and Control Technologies (MPACT) program through the Department of Energy (DOE). The purpose of the milestone is to demonstrate how a series of experimental and modeling capabilities across the DOE complex provide the capabilities to demonstrate complete Safeguards and Security by Design (SSBD) for nuclear facilities. ACKNOWLEDGEMENTS This work was funded by the Materials Protection, Accounting, and Control Technologies (MPACT) working group as part of the Nuclear Technology Research and Development Program under the U.S. Department of Energy, Office of Nuclear Energy.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dataset Repository for Investigating Suicide Risk Using Social and Environmental Determinants of Health

Suicide is frequently modeled as a function of genetics and environment, where the latter refers to factors other than direct biological consequences, such as air quality, financial level, social connectivity, transportation and food access, and homelessness status. According to the World Health Organization, clean air, a stable climate, adequate water, sanitation and hygiene, safe chemical use, radiation protection, healthy and safe workplaces, sound agricultural practices, health-supportive cities and built environments, and a preserved natural environment are all prerequisites for good health. Understanding the relationships between these determinants and mental health outcomes requires standardized data that can be included in healthcare programs and health outcome models. There is a wealth of publicly available data on social and environmental factors provided by various US organizations that can benefit the design of health care systems and public health interventions, as well as improve our comprehension of factors that impact health. Such information would not only help improve the understanding of individual and community risk but also identify new risk factors that have not previously been therapeutically targeted, especially in terms of their impact on mental health. However, curating and standardizing such datasets is challenging because they are often recorded at numerous geographical and temporal resolutions and with varying spatial and temporal granularities. To address this challenge, we launched an endeavor in conjunction with the Veterans Health Administration to collect publicly available socioeconomic and environmental determinants of health statistics in the US. In this manuscript, we describe a social and environmental determinants of health (SEDH) datasets repository, data curation documentation, and a pipeline framework for data generation; This effort started in 2020, when we began constructing a scalable pipeline to automate the download, extraction, preparation, analysis, and production of datasets. These datasets have been made available to the VHA and may be shared upon agreement with collaborating organizations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

E2C Cohorts: Overview of Project Procurement, Performance Monitoring, and O&M [Slides]

The Energy to Communities (E2C) peer-learning cohort program provides technical assistance to groups of 15 community entities around a common energy topic over the course of 6 months. Every month, participants join a virtual meeting where they hear from experts and exchange strategies and best practices with their peers. This cohort, "Successful Energy Project Implementation" will explore common challenges in implementing energy projects and learn strategies to turn project plans into reality. Each participant will focus on a local energy project or priority as a cornerstone for their learning throughout the series. This presentation is focused on project performance, monitoring, and O&M. This workshop is on May 27.

14 SOLAR ENERGY↗
DOE OSTI2026

Data for Resilience and Reliability [Slides]

The Energy to Communities (E2C) peer-learning cohort program provides technical assistance to groups of 15 community entities around a common energy topic over the course of 6 months. Every month, participants join a virtual meeting where they hear from experts and exchange strategies and best practices with their peers. This cohort, "Planning for Major Energy Disruptions in the Southeast" focuses on strategies for entities in the Southeast to quickly recover from impacts to energy infrastructure caused by extreme events, such as severe weather and natural disasters. This presentation focuses on the data available related to energy disruptions. The workshop is on April 23, 2026.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Engaging with Utilities and Key Stakeholders [Slides]

The Energy to Communities (E2C) peer-learning cohort program provides technical assistance to groups of 15 community entities around a common energy topic over the course of 6 months. Every month, participants join a virtual meeting where they hear from experts and exchange strategies and best practices with their peers. This cohort, "Successful Energy Project Implementation" will explore common challenges in implementing energy projects and learn strategies to turn project plans into reality. Each participant will focus on a local energy project or priority as a cornerstone for their learning throughout the series. This presentation overviews the interconnection process for distributed energy resources and how to engage well with utilities. The workshop will be held on March 25, 2026.

24 POWER TRANSMISSION AND DISTRIBUTION↗