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DOE OSTI2024

Simulate Wind Loading on RUTE SunTracker: Cooperative Research and Development (Final Report)

RUTE produces and delivers efficient, sustainable structural foundation systems for the wind and solar industries, instrumental in the effort to lower the cost of clean electricity and reduce CO2. RUTE's SunTracker is a high-clearance agrivoltaic solar array. The system uses raised cables, providing support with less materials and cost. These cables can provide tracking for increased energy generation and greater revenue, allowing the land beneath to be used for other means simultaneously. RUTE provided data files that NREL will use to perform computational fluid dynamics (CFD) simulations to characterize and predict wind loading on the 6x6 RUTE SunTracker photovoltaic (PV) array. Varying both the panel orientations and wind speeds provides information on how the array can manage a variety of weather conditions. These results, in turn, inform RUTE's design and construction of these arrays.

14 SOLAR ENERGY↗

DOE OSTI2025

Stepping into the Midwest Bioeconomy: Stakeholder Engagement and Geospatial Tools to Assist in Perennial Bioenergy Crop Decision Making and Entrepreneurship

This project, “Ecosystem Services and Farm Entrepreneurship Technical Assistance,” was a three-year project originally planned for FY22–FY24. Due to a late start and a few extensions, it is being completed in early FY25. This project explored opportunities to support the deployment of a bioeconomy with a circular, more sustainable supply chain. Using a tool developed by Argonne to identify agricultural areas suitable for use in the bioeconomy, we sought to create opportunities in the bioeconomy as biomass producers, bioenergy users, and environmental entrepreneurs. We proposed to focus at the beginning on enhancing the tool’s capabilities, while engaging with key stakeholders to improve and expand the tool’s functionality for all potential stakeholders in the bioeconomy. We believe that expanding our tools and technologies, coupled with conversations in agricultural spaces, will be needed as we continue to explore how best to offer farmers whole-of supply-chain opportunities to participate in the bioeconomy. Through this project we have continued to gain a better understanding of the ways in which farmers, landowners, bioenergy users, and environmental entrepreneurs may approach the bioeconomy. In addition, as we improve our analytic toolkit, we can continue to refine our communication and the ways in which we can valuate the bioeconomy. Refining these tools allows us to dive deeper into conversations around plausible policies and drivers for future bioeconomy investment and engagement by stakeholders. By working with farmers and agricultural landowners to enable a sustainable bioeconomy business model, enhance their energy options, and recover resources from their waste streams, this project directly responds to the Bioenergy Technology Office’s (BETO) priorities of building a resilient energy economy. It addresses BETO’s focus on fostering the development and adoption of energy technologies that enable the conversion of waste to energy, efficient land use, and robust job creation. By establishing a technical assistance program that develops capabilities and practices in agricultural areas to implement a bioeconomy future, this program will develop an important linkage between technology being developed at U.S. Department of Energy national laboratories and the agricultural communities of the Midwest. This project focuses on farmers with lower productivity farmland. Because less productive lands create a more difficult revenue stream for conventional crops, these farmers may therefore be more open to alternative agricultural land management regimes. Consequently, the technical assistance program and the methodologies for targeting perennial bioenergy crop application on marginal land provide a distinct opportunity to engage with and invest in the bioeconomy in these economically stressed areas. Stakeholders in this project include farmers and landowners, local conservation organizations (NRCS, SWCS, etc.), universities, non-profit environmental and agricultural entities, farm consultants, environmental regulators, and industry, including the industries working on conversion technologies, anaerobic digestion, pyrolysis, and biochar generation, and the companies interested in trading or purchasing/supporting the valuation of ecosystem services (ES).

09 BIOMASS FUELS↗

DOE OSTI2023

PluginPlay: Enabling exascale scientific software one module at a time

For many computational chemistry packages, being able to efficiently and effectively scale across an exascale cluster is a heroic feat. Collective experience from the Department of Energy’s Exascale Computing Project suggests that achieving exascale performance requires far more planning, design, and optimization than scaling to petascale. In many cases, entire rewrites of software are necessary to address fundamental algorithmic bottlenecks. This in turn requires a tremendous amount of resources and development time, resources that cannot reasonably be afforded by every computational science project. It thus becomes imperative that computational science transition to a more sustainable paradigm. Key to such a paradigm is modular software. While the importance of modular software is widely recognized, what is perhaps not so widely appreciated is the effort still required to leverage modular software in a sustainable manner. The present manuscript introduces PluginPlay, https://github.com/NWChemEx-Project/PluginPlay, an inversion-of-control framework designed to facilitate developing, maintaining, and sustaining modular scientific software packages. Here this manuscript focuses on the design aspects of PluginPlay and how they specifically influence the performance of the resulting package. Although, PluginPlay serves as the framework for the NWChemEx package, PluginPlay is not tied to NWChemEx or even computational chemistry. We thus anticipate PluginPlay to prove to be a generally useful tool for a number of computational science packages looking to transition to the exascale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Feedback, physics, and forecasts: The emerging paradigm of machine learning-driven battery research

Machine learning (ML) is reshaping how we understand, predict, and optimize electrochemical systems. In batteries, ML accelerates discovery across chemistry, design, and operation by transforming massive experimental and simulated datasets into predictive, interpretable models. This review consolidates a decade of progress in ML-driven battery innovation, from early-cycle feature extraction to operando image analysis and physics-informed modeling. We categorize approaches by data domain and physical fidelity, emphasizing interpretable ML for diagnostics, reinforcement learning for control, and multi-objective optimization for lifetime extension strategies. Additionally, we demonstrate how integrated models accelerate discovery, reduce testing time, and guide sustainable design. Economic analyses furthermore illustrate how these advances can lower cost per cycle and improve circularity. Together, these developments chart a path toward self-optimizing, sustainable battery technologies.

artificial intelligence↗

DOE OSTI2026

Multimodal Approaches for Leveraging Domain Knowledge with State-of-the-Art Machine Learning to Engineer Biocatalysts

This grant aimed to accelerate the development of specialized enzymes—biological catalysts essential for sustainable manufacturing and medicine—by integrating traditional laboratory evolution with cutting-edge artificial intelligence. To achieve this, we developed a suite of high-throughput sequencing tools and a centralized database to bridge the gap between a protein’s genetic "code" and its physical function. By training machine learning models on large datasets, we also demonstrated the ability to move beyond slow, trial-and-error testing to a "generative" approach, where AI can independently design new, versatile enzymes like tryptophan synthases. Ultimately, these findings demonstrate that combining laboratory data with computer-guided design enables the engineering of highly efficient biological tools with unprecedented speed and precision.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Assessing the Impacts of CO 2 Reduction and Utilization Technologies on Regional Freshwater Resources

This work, a product of the Bioenergy Technologies Office (BETO)-supported multi-lab CO 2 Reduction and Upgrading for e-Fuels Consortium (CO 2 RUe), focuses on advanced research and development and cross-cutting evaluation of environmental, economic, and social sustainability for CO 2 reduction and upgrading for fuels and chemicals. The Consortium develops and de-risks advanced technologies that use renewable electricity to convert CO 2 into e-fuels and commodity chemicals. One key aspect of environmental sustainability consideration is water resources. This report summarizes a three-year study that analyzed the impacts of water consumption in select CO 2 reduction and utilization technologies in two future scenarios using a pair of water indices—water availability index and water stress footprint. The analyses also account for projected electricity grid mixes and their water withdrawal and water consumption demand in grid regions. The work identifies drivers, challenges, and critical areas in water sustainability, along with valuable insights into technological and regional factors. The study also explores the potential of using non-traditional water resources to reduce water stress and increase availability. These findings are intended to support industry stakeholders and BETO with the knowledge needed for informed decision-making, contributing to strategies to mitigate risks associated with the implementation of CO 2 utilization technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Assessing the Impacts of CO 2 Reduction and Utilization Technologies on Regional Freshwater Resources

09 BIOMASS FUELS↗

DOE OSTI2023

Quick Talk: Resilient Communities, Maryland

Groundswell, Inc., in partnership with the Maryland Energy Administration (MEA), Ayika Solutions, the National Renewable Energy Lab (NREL), and the Baltimore Office of Sustainability, is advancing a vision for resilient, community-centered energy systems in Maryland. This effort aligns with Groundswell's commitment to a clean energy economy that equitably benefits all communities, closing gaps in representation, wages, and access to wealth generation, savings, and local jobs within a diverse energy supply chain. Project Vision and Objectives The project emphasizes "energy resilience," defined as a community’s capacity to anticipate, adapt to, and swiftly recover from power disruptions through inclusive planning and technical solutions. The approach centers on Resilience Hubs—designated community facilities equipped to support residents before, during, and after power-related disruptions. These hubs offer emergency resources, coordinate communications, and deliver essential services while reducing carbon emissions, ultimately enhancing residents' quality of life. Additionally, Resilience Hubs foster social connections, support disaster preparedness, and provide spaces for community programming and everyday use. The goals of Resilient Communities Maryland include: Developing a replicable framework for community energy resilience, applicable beyond Maryland. Defining community-led indicators of social impact and resilience. Establishing equitable decision-making processes in project design and implementation. Informing MEA of practical, community-based resilience strategies to shape future state initiatives. Approach Groundswell and its partners prioritize collaborative engagement with local stakeholders, ensuring that solutions are responsive to each community's unique needs. By integrating feedback from residents, local organizations, and government entities, the team has developed a holistic model for resilience that balances immediate benefits, such as improved emergency response, with long-term gains in social equity and environmental sustainability. Key Outcomes This initiative has produced valuable resources and insights, including: A Community Energy Resilience Framework: Designed to guide other communities in establishing energy resilience strategies tailored to their specific needs. Case Studies: Documenting best practices and lessons learned from pilot projects to serve as models for future resilience efforts. Community-Driven Impact Metrics: Highlighting the positive social impacts that resilience initiatives can bring, such as improved social connectedness and local decision-making power. Recommendations for MEA: Offering evidence-based insights to inform policies and funding opportunities that support resilient energy infrastructure in vulnerable communities. Next Steps Groundswell's final report will detail findings, including the potential for scaling resilience hubs across Maryland and other regions, with a focus on equitable access and community-driven outcomes. This project underscores the importance of aligning energy resilience with social equity, reinforcing community agency, and building systems that withstand and recover from future challenges effectively and sustainably.

14 SOLAR ENERGY↗

DOE OSTI2023

Operational Energy Life Cycle Data Development for the National Institute of Standards And Technology (NIST) Building Industry Reporting and Design for Sustainability (BIRDS) Neutral Environmental Software Tool (NEST)

For this analysis, regionalized life cycle assessment (LCA) results for environmental impacts (using the Tool for Reduction and Assessment of Chemicals and Other Environmental Impacts [TRACI] 2.1) and cumulative energy demand (using the Federal Life Cycle Analysis Commons Elementary Flow List [FEDEFL] Inventory Methods v1.0.0) were evaluated for the production and utilization of electricity, natural gas, fuel oil, and propane as commodities within residential and commercial buildings. These results can used as a framework for future research into net zero, high-performance buildings, such as done here for the Building Industry Reporting and Design for Sustainability (BIRDS) database by the National Institute of Standards and Technology (NIST) Engineering Laboratory. The geographical results were assigned to each United States (U.S.) Zone Improvement Plan (ZIP) code based on the ZIP code location and corresponding Balancing Authority Area, natural gas basin, and Petroleum Administration for Defense Districts (PADDs). Additionally, previously developed models were utilized to develop future life cycle profiles. Projections were based on data available from the U.S. Energy Information Administration Annual Energy Outlook 2022 through 2050 (AEO 2022). Electricity LCA models were updated based on AEO 2022 projected annual generation mixes, while the natural gas baseline model was updated based on projected shares of natural gas types (conventional, shale, tight, and coalbed methane). Projections of crude oil production rates and export rates were applied to the petroleum baseline model in five-year increments to investigate their effects on the life cycle profile of fuel oil and propane. While only 100-year Global Warming Potential (GWP-100) with climate carbon feedback (CC-FB) and Cumulative Energy Demand are shown in Section 4: Results, the complete results, including Acidification Potential, Eutrophication Potential, Freshwater Ecotoxicity Potential, GWP-100 without inclusion of CC-FB, Human Health Impacts Potentials (Cancer, Non-Cancer), Ozone Depletion Potential, Particulate Matter Formation Potential, and Photochemical Smog Formation Potential, are tabulated for each ZIP code in the Excel worksheets that accompany this analysis. For the Excel spreadsheet tools associated with this report, please go to https://www.netl.doe.gov/energy-analysis/details?id=f8890fac-be55-44ac-aaa9-e2888bfabe93

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Temporal nitrogen dynamics in intensively managed loblolly pine early stand development

Forest production is strongly dependent on nutrient uptake; however, sustainable management of intensively managed plantations requires an improved understanding of this relationship when fertilization occurs frequently across short rotations. Here, we studied temporal nitrogen (N) concentration ([N]) and content (Nc) dynamics under different silvicultural practices (herbicide, fertilization, and planting density) throughout early loblolly pine (Pinus taeda) stand development (5 years). We describe relationships of [N] and Nc of different stand components (foliage, branches, stem, roots, and competing vegetation) with carbon and biomass. Our results demonstrate that [N] of perennial loblolly tissues do not respond to silvicultural practices and progressively decrease through development. While foliar [N] was most responsive to resource availability, it was not consistent across time. Controlling competing vegetation was crucial to promote the use of site resources by the crop tree and increased loblolly Nc by >500%. However, increased N uptake and expedited growth is dependent upon fertilization early in stand development. At age 5, herbicide plus reduced and full fertilization rates exhibited similar aboveground Nc, which was 32% higher than with herbicide only. Increasing planting density resulted in increased above- and belowground loblolly Nc; however, increases in Nc were not proportional with increases in planting density. Net primary productivity and N uptake were linearly related, but age/development strongly controlled N use efficiency. Our study helps to understand complex relationships between N, biomass, and silvicultural practices during early stand development and demonstrates that temporal evaluation of nutrient dynamics is crucial to better understand loblolly pine growth, carbon sequestration potential, and to inform sustainable silvicultural practices across short rotations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

A Sustainability-Based Expert System for Additive Manufacturing and CNC Machining

The objective of this research study is to develop a set of expert systems that can aid metal manufacturing facilities in selecting binder jetting, direct metal laser sintering, or CNC machining based on viable products, processes, system parameters, and inherent sustainability aspects. For the purposes of this study, cost-effectiveness, energy, and auxiliary material usage efficiency were considered the key indicators of manufacturing process sustainability. The expert systems were developed using the knowledge automation software Exsys Corvid ® V6.1.3. The programs were verified by analyzing and comparing the sustainability impacts of binder jetting and CNC machining during the fabrication of a stainless steel 316L component. According to the results of this study, binder jetting is deemed to be characterized by more favorable indicators of sustainability in comparison to CNC machining, considering the fabrication of components feasible for each technology.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Physical Security Timeline Analysis in Support of Advanced Reactor Demonstration and Deployment

This report presents the regulatory requirements and directions on the physical security of advanced nuclear reactors in USA. Presently, a rule is being proposed that allows for a performance-based analysis. In determining the physical security requirements for an advanced reactor, new tools may be desired to conduct a performance-based analysis. These tools should incorporate dynamic analysis methods to provide as much realism as possible. In comparison, the security requirements for existing light water reactors (LWRs) are much more prescriptive and the analysis conducted to establish the required physical security strategies were more easily performed with static analysis. In order to achieve the cost goals that advanced reactors require for adoption; the nuclear security force required should not be excessive. Dynamic physical security analysis methods and tools have been developed by the US Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) program. This report details how the dynamic risk analysis tools developed in the LWRS program using the dynamic risk modelling tool, EMRALD, may be adapted for use in analyzing the physical security designs for advanced reactors accounting for variable performance-based requirements. This report provides an example analysis of a hypothetical SFR using publicly available information and generic assumptions to demonstrate the methods and potential presentation and analysis of the results. No actual plant information is used in this example analysis. Future work in this area will create additional models that can be adapted for any advanced reactor concept and use various security features to create a physical security system that provides adequate protection from radiological theft and sabotage.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Recent Advances in the Use of Ionic Liquids and Deep Eutectic Solvents for Lignocellulosic Biorefineries and Biobased Chemical and Material Production

Biorefineries, which process biomass feedstocks into valuable (bio)products, aim to replace fossil fuel-based refineries to produce energy and chemicals, reducing environmental and health hazards, including climate change, and supporting a sustainable economy. In particular, lignocellulose-based biorefineries, utilizing the most abundant renewable feedstock on Earth, have significant potential to supply sustainable energy, chemicals and materials. Ionic liquids (ILs, organic salts with low melting temperatures) and deep eutectic solvents (DESs, mixtures with eutectic points lower than the ideal mixture) are capable of dissolving some of the key lignocellulose polymers, and even the whole biomass. Furthermore, they have intrinsic advantages over molecular solvents, including safer usage profiles and high tunability, which allow tailored physicochemical properties. Such properties provide unique opportunities for the development of new processes that could unlock the full potential of future biorefineries. Here, we review the current state of lignocellulosic biomass processing with ILs and DESs, with a specific focus on the pretreatment chemistry, process flow and products from each component; followed by discussions on sustainability assessments and technological challenges. We aim to inform the research community about the opportunities, challenges and perspectives in developing truly sustainable lignocellulose-based biorefineries.

09 BIOMASS FUELS↗

DOE OSTI2024

Nth-plant scenario for blended pellets of Miscanthus, Switchgrass, and Corn Stover using multi-modal transportation: Biorefineries and depots in the contiguous U.S.

The sustainability of the biofuel industry depends on the development of a mature conversion technology on a national level that can take advantage of the economies of scale: the nth-plant. Here, this study addresses the logistic challenge of mobilizing national cellulosic feedstock supplies for a sustainable bioenergy industry. A Mixed Integer Linear Programming (MILP) model was developed and updated to deliver on-spec biomass that considers both a desired quantity and quality at the biorefinery. Our supply chain analysis includes multi-modal transport (truck and rail), varying depot and biorefinery sizes, and feedstock blends of corn stover (harvested by either a two- or three-pass method), switchgrass, and miscanthus. The following US states: Illinois, Kansas, Missouri, North Carolina, Oklahoma, Georgia, and Texas were identified as key locations for producing accessible miscanthus. Based on our most optimistic scenario, using trucks as the only transportation mode in 2040 with a cost target of $\$$79/dt, corn stover, switchgrass, and miscanthus could help meet 48% of the EPA target, 173 million dry tons that translate into 7.8 billion GGE. The addition of rail transportation for biomass delivery to biorefineries could help meet 79% of the EPA target, 283 million dry tons that translate into 12.7 billion GGE.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Cyber Resilience and Social Equity: Twin Pillars of a Sustainable Energy Future

This paper examines the intersection of security and accessibility within energy systems amidst the rise of grid modernization and digitization, especially considering the regulatory changes and the imperatives of inclusive energy strategies. It addresses the dual need for secure, resilient infrastructure and a commitment to mitigate energy poverty while maintaining equitable access to energy. Amid escalating cybersecurity and physical threats, the paper advocates for sustainable energy delivery systems that ensure robust defenses without compromising the goals of reducing energy poverty and ensuring energy security. This paper identifies the pressing need for Cyber-Informed Engineering (CIE) and Secure-by-Design (SbD) principles, highlighting how these strategies can protect critical infrastructure and democratize access to secure energy, particularly for disadvantaged communities. The analysis underscores the challenges presented by the expansion of attack surfaces, interoperability requirements, and grid-edge analytics, offering innovative solutions that leverage advanced technologies and data-driven insights. Furthermore, this paper addresses the workforce development gap, emphasizing the necessity for public-private partnerships and vendor engagement in creating a skilled cybersecurity workforce. This paper has a dual focus on both the technological aspect of cybersecurity and the social dimension of equity within the context of sustainable energy development. It suggests a comprehensive examination of how these two critical elements interact and support the overarching goal of a sustainable energy future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Chelation-directed interface engineering of in-place self-cleaning membranes

Water–energy sustainability will depend upon the rapid development of advanced pressure-driven separation membranes. Although energy-efficient, water-treatment membranes are constrained by ubiquitous fouling, which may be alleviated by engineering self-cleaning membrane interfaces. In this study, a metal-polyphenol network was designed to direct the armorization of catalytic nanofilms (ca. 18 nm) on inert polymeric membranes. The chelation-directed mineralized coating exhibits high polarity, superhydrophilicity, and ultralow adhesion to crude oil, enabling cyclable crude oil-in-water emulsion separation. The in-place flux recovery rate exceeded 99.9%, alleviating the need for traditional ex situ cleaning. The chelation-directed nanoarmored membrane exhibited 48-fold and 6.8-fold figures of merit for in-place self-cleaning regeneration compared to the control membrane and simple hydraulic cleaning, respectively. Precursor interaction mechanisms were identified by density functional theory calculations. Here, chelation-directed armorization offers promise for sustainable applications in catalysis, biomedicine, environmental remediation, and beyond.

42 ENGINEERING↗

DOE OSTI2020

Report on the Use and Function of the Integrated Operations Capability Analysis Platform (ICAP) and the LWRS Innovation Portal (IP)

The commercial nuclear power industry has achieved excellent safety and reliability performance but is struggling to survive in an electricity market that is increasingly dominated by subsidized renewables and cheap natural gas. These challenges have forced utilities to explore previously uncharted avenues to drastically reduce the operations and maintenance costs of their plants which are the primary drivers of the total cost to produce electricity. The petrochemical industry faced similar challenges some years ago as the costs of extraction and processing were rising while their reservoirs were being depleted along with a drop-in commodity prices that resulted in unsustainable operations. In this challenging climate, they developed a business model called Integrated Operations (IO) that sought to utilize technology to enable news ways of working through the integration of people, technology, process and governance changes. The Light Water Reactor Sustainability (LWRS) program, working with IFE have developed an operating model via transferable learnings from the North Sea O&G industry. This framework is termed “Integrated Operations for Nuclear” (ION). ION is a transformation model that integrates the benefits and features of four principal factors: People, Technology, Process and Governance. The purpose of this report is to describe how to generate an ION business process analysis and utilize this information to reduce O&M costs. In order to make this job easier, DOE LWRS has created a suite of tools that will allow a person who is involved in a transformation effort at their company to build a solid documented business case for embarking on a major transformation effort. These tools, the Integrated Operations Capability Analysis Model (ICAP) and the LWRS Innovation Portal (IP) are described herein with instructions on their use. Instructions on how the interface with the EPRI Business Case Analysis Method (BCAM) are also provided.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Better together: Elements of successful scientific software development in a distributed collaborative community

Many scientific disciplines rely on computational methods for data analysis, model generation, and prediction. Implementing these methods is often accomplished by researchers with domain expertise but without formal training in software engineering or computer science. This arrangement has led to underappreciation of sustainability and maintainability of scientific software tools developed in academic environments. Some software tools have avoided this fate, including the scientific library Rosetta. We use this software and its community as a case study to show how modern software development can be accomplished successfully, irrespective of subject area. Rosetta is one of the largest software suites for macromolecular modeling, with 3.1 million lines of code and many state-of-the-art applications. Since the mid 1990s, the software has been developed collaboratively by the RosettaCommons, a community of academics from over 60 institutions worldwide with diverse backgrounds including chemistry, biology, physiology, physics, engineering, mathematics, and computer science. Developing this software suite has provided us with more than two decades of experience in how to effectively develop advanced scientific software in a global community with hundreds of contributors. Here we illustrate the functioning of this development community by addressing technical aspects (like version control, testing, and maintenance), community-building strategies, diversity efforts, software dissemination, and user support. We demonstrate how modern computational research can thrive in a distributed collaborative community. The practices described here are independent of subject area and can be readily adopted by other software development communities

97 MATHEMATICS AND COMPUTING↗