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At least 541 records · Page 30

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DOE OSTI2025

Multi-Omics Reveals Temporal Scales of Carbon Metabolism in Synechococcus Elongatus PCC 7942 Under Light Disturbance

Central carbon metabolism in model cyanobacteria involves multiple pathways to adapt to energy-light limitations across diel cycles. However, the success in mechanistic modeling for phenotypic prediction of the protein regulators in the metabolic state depends on capturing the vast possibilities emerging from multiple regulatory pathways in complex biological processes. Here, we developed a physics-informed machine learning approach based on energy-landscape concepts to predict regulatory proteins responding to cyclic circadian and unforeseen light perturbations in cyanobacterial metabolic networks. Our approach provides interpretable de novo models for inferring gene expression dynamics from Synechococcus elongatus over diel cycles and using redox proteome analysis to distinguish immediate light-responsive elements from circadian-regulated processes in carbon metabolism pathways. We identified distinct temporal signatures with the analysis of the redox proteome: there was an immediate shift in cysteine redox states accompanied by a limited change in protein abundance under constant illumination and after 2 hours of darkness. This discovery indicates that the generation of reductants coordinates photoinduced electron transport with redox metabolic pathways in two discernable molecular mechanisms: fast redox-based protein modifications occur immediately after the light disturbance, followed by slow transcriptional regulations across networks. This temporal regulation reveals how metabolic networks integrate rapid light responses with programmed circadian rhythms to maintain cellular homeostasis under the light-energy limitations over the diel cycle.

Biomolecular & subcellular processes↗

DOE OSTI2025

The development and application of the stirred‐reactor coupon analysis (SRCA) test method

A new technique, termed the stirred‐reactor coupon analysis (SRCA) method, has been developed to measure the rate of glass dissolution in forward‐rate conditions. Monolithic glass coupons are partially masked with an inert material before placement in a large volume of well‐mixed solution with known chemistry and temperature for a predetermined duration. After the test, the mask is removed, and the difference in step height between the protected area and the exposed corroded portions of the sample coupon is measured to determine the extent of glass dissolution. The step height is converted to a rate measurement using the test duration and glass density. Test parameters such as sample surface preparation and test duration were evaluated to determine their effects on the measured rates. Additionally, results from an interlaboratory study (ILS) consisting of 12 laboratories from 11 different institutions are presented, where each laboratory performed 12 independent tests. When removing experimental outlier data, the 95% reproducibility limits for the SRCA method has no statistical difference with previously published standardized test methods used to determine the forward rate of glass dissolution. Overall, this paper describes steps necessary to perform the test method and provides the statistical calculations to evaluate test accuracy.

chemical durability↗

DOE OSTI2026

Harnessing Chemical Short‐Range Disorder to Improve Lithium Retention in Epitaxial LLTO Solid‐Electrolyte Thin Films

Lithium lanthanum titanate Li 3x La 2/3-x TiO 3 (LLTO) is a promising perovskite-based solid-state electrolyte for next-generation lithium-ion batteries, but controlling crystallinity and Li stoichiometry in thin-film form is challenging because high growth temperatures are required to achieve good crystallinity while Li remains strongly volatile. Here, we systematically investigate the effect of substrate temperature on epitaxial LLTO thin films grown by pulsed laser deposition. We identify a narrow growth window (750–800°C) in which LLTO films grow as c-axis oriented with atomically flat surfaces. Lower growth temperatures (<750°C) stabilize laterally extended, chemically disordered stripe domains that coexist with ordered LLTO regions, whereas higher temperatures (≥825°C) suppress these defects but promote island morphologies and Al/Ti interdiffusion. While spectroscopy measurements show that Ti remains in the 4+ oxidation state and Li is globally deficient for all films, our depth-resolved time-of-flight secondary ion mass spectrometry studies reveal that the 700°C film retains the highest Li content across its thickness. These results clarify how growth temperature controls crystallinity, chemical short-range disorder, and Li retention, and highlight moderate growth temperatures (∼700°C) as a route to mitigate Li loss in epitaxial solid-electrolyte films.

chemical short-range disorder↗

DOE OSTI2026

ExaChem/exachem

Open Source Exascale Quantum Chemistry Software

Panyala, Ajay [Pacific Northwest National Laborato↗

DOE OSTI2025

Spatial and Temporal Variability of Vertical Velocity under Shallow Cumulus

Vertical velocity distribution below cloud is one of the key determinants of cloud life cycle, but observations of this variable are extremely sparse in space. Doppler lidar retrievals and large-eddy simulations at the U.S. Department of Energy’s Atmospheric Radiation Measurement User Facility Southern Great Plains site are used to determine whether vertical velocity statistics from temporally dense profiles at a single location can be substituted for spatial vertical velocity statistics. We show that even a small number (five) of widely distributed [ O (1°) latitude/longitude spacing] lidars is sufficient sampling to reconstruct domainwide spatial vertical velocity variance, but not higher moments of the vertical velocity distribution. Spatial and temporal vertical velocity variances in the Doppler lidar observations are nearly interchangeable as long as the spatial variance is temporally averaged and the temporal variance is averaged across lidars. This is true even though the dominant spatial scales of vertical velocity variability are ≲ 3 km, more than an order of magnitude smaller than the spacing between the lidars. Further, in the limit where the temporal variance does not vary across a spatial domain (e.g., if the meteorological and surface forcing of the atmospheric turbulence is homogeneous across the domain) and the domain-mean vertical velocity is zero, the commonly available retrieval of temporal vertical velocity variance at one site is equivalent to the spatial variance over the domain. We use an updraft parcel model to show that substituting temporal for spatial vertical velocity statistics will have a relatively minor effect on cloud droplet number concentrations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Port Gamble S'Klallam Tribe Strategic Energy Plan

The Port Gamble S'Klallam Tribe's Strategic Energy Plan (SEP) details the outcomes and efforts of a 1.5-year Energy Technology Innovation Partnership Program (ETIPP) project. This collaboration involved the Port Gamble S'Klallam Tribe, Spark Northwest, the Pacific Northwest National Laboratory (PNNL), and the National Renewable Energy Laboratory. Project partners supported the Tribe in identifying key energy research focus areas and the Tribe's energy vision. As the technical lead on the project, PNNL led a series of research initiatives to evaluate potential pathways for the Tribe to achieve its energy goals, subsequently providing associated recommendations. The SEP offers a comprehensive analysis encompassing several critical aspects including: -The Tribe's current energy landscape -Availability of renewable resources -Potential microgrid designs, developed by Säzän Group -Critical infrastructure analysis -Electric vehicle integration -An energy workforce development framework, led by Spark Northwest The analysis results come with recommended next steps, categorized by implementation timeframe (short-term, medium-term, long-term) and priority.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Grid Resiliency using Hydro-based Microgrids During Wildfires

The primary objective of this project is to assess the techno-economic viability of hydropower resources with supplementary investments, including microgrid controllers, storage solutions, load banks, additional generation like diesel generators, communication links, and transmission infrastructure. The aim is to enable these systems to operate autonomously (in islanded mode) and ensure grid resiliency during and after wildfire events. The project seeks to establish a comprehensive framework for setting up hydropower-based microgrids, from risk estimation to final investment decisions. These microgrids can provide critical support during emergencies and offer additional grid stability and revenue opportunities during regular operations and other system contingencies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Bull Trout and Westslope Cutthroat Trout movement in a dam tailrace

Populations of Bull Trout Salvelinus confluentus and Westslope Cutthroat Trout Oncorhynchus clarkii lewisi in the Pend Oreille Basin have declined, partly due to fragmentation caused by hydropower dams. This study aimed to analyze the movements and behavior of these species downstream of Albeni Falls Dam over two years to inform fishway design. Radiotracking investigations were conducted to monitor 10 adult Bull Trout and 17 adult Westslope Cutthroat Trout from September 2008 to July 2010. Macro and micro detection zones were delineated to study fine- and large-scale movements in the tailrace. Macro zones included the spillway and powerhouse tailrace areas. Micro zones were nested within macro zones to identify regions close to the dam where fishway structures could be built. Both Bull Trout and Westslope Cutthroat Trout exhibited high mobility in the dam tailrace, transitioning between macro detection zones. Seasonal variations influenced their distribution patterns. During the spring freshet migration season, both species were primarily detected at the left powerhouse micro zone. In sedentary periods (fall/winter and summer), fish actively swam throughout the tailrace, displaying search behavior. These behavior observations suggest that potential fishway entrances located near dam concrete would be effective: the area near the left powerhouse was identified as the optimal construction location. This study highlights the feasibility of designing fish passage structures to mitigate population fragmentation and support species recovery.

13 HYDRO ENERGY↗

DOE OSTI2025

Makah Tribe Strategic Energy Plan

The U.S. Department of Energy’s (DOE) Energy Transitions Initiative Partnership Project (ETIPP) connects remote and island communities, regional partners, and the DOE national laboratories to support communities as they seek to build resilience in their energy systems. The Makah Tribe faces several energy challenges, including frequent power outages and the potential for an extended outage due to an earthquake or tsunami. The Tribe joined ETIPP in 2022 to address those challenges, seeking to build energy resilience and sovereignty in the community. The Makah Tribe, Spark Northwest, the Pacific Northwest National Laboratory (PNNL), and the National Renewable Energy Laboratory (NREL) collaborated to develop a strategic energy plan as part of the second cohort of ETIPP communities. The long-term energy vision of the Makah Tribe includes increasing energy efficiency in the community, improving energy management capacity, and developing the renewable energy generation and storage sufficient to independently power the Reservation for one year. Additionally, the ETIPP team worked with Makah leadership, staff, and community members to identify a set of community priorities, values, and goals to guide energy development as the Tribe takes the incremental steps toward their vision for energy sovereignty. Those energy values include ecosystem-based management, energy sovereignty and project ownership, workforce development and capacity, economic opportunity, community wellbeing and priorities, and emergency disaster resilience. To understand what would be needed for a year for energy independence, the PNNL team conducted an assessment to determine the current energy usage of the Tribe and also modeled several scenarios for future energy use. Using the energy usage values, the team estimated how two types of renewable energy technology, specifically locally deployed solar and small-scale wind, could contribute towards the energy independence goal. The energy baseline and resource assessment produced the following key findings:

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Evaluation of Howard A. Hanson Dam Juvenile Fish Passage and Survival Study Live Fish Injury Assessment, Sensor Fish, and BioPA Modeling Tasks

The live fish injury assessment, Sensor Fish, and BioPA modeling study tasks were conducted by researchers from Pacific Northwest National Laboratory (PNNL). The four tasks were part of the larger Evaluation of Howard A. Hanson Dam (HAHD) Juvenile Fish Passage and Survival study, which had six total tasks. To achieve study objectives for each of the four tasks, field work occurred at Green Peter Dam (GPR) to evaluate the highest elevation steep slope bypass pipe, at HAHD to evaluate baseline conditions of the horseshoe tunnel, and at PNNL’s Aquatic Research Laboratory (ARL) to evaluate simulated dam passage conditions (i.e., shear forces and collision). Each of these evaluations utilized live fish injury assessment, Sensor Fish, and BioPA modeling. Live fish injury assessment and survival (tagged with and without balloon or passive integrated transponder [PIT] tags) was correlated with Sensor Fish to determine thresholds. The CFD analyses were then performed, and the computed values were compared to the corresponding measured values of Sensor Fish data. The results of the overall injury and survival of fish was also used in the validation of the CFD modeling method. Collectively, the results will aid in future modeling of fish passage at HAHD. Results from these tasks can be used by biologists, engineers, resource managers, and regional decision-makers to inform baseline conditions under current operations and the engineering design of the new FPF at HAHD. This draft report contains initial data and results from the four tasks. Table 8 1, Table 8 2, and Table 8 3, and Figure 8 1, Figure 8 2, and Figure 8 3 depict the CFD modeling findings for the GPR steep slope bypass, HAHD horseshoe tunnel, and laboratory testing. Table 8 4, Table 8 5, and Table 8 6 depict the Sensor Fish findings for the GPR steep slope bypass and HAHD horseshoe tunnel testing. The Mv values observed in the HAHD were significantly lower compared to the laboratory experiments conducted at PNNL. Currently, investigations are underway to understand the reasons for this disparity and to establish an appropriate threshold value for Mv. Survival predictions presented in the tables below should be considered preliminary and should not be used until further analyses and adjustments are completed. The next steps for modeling will include the flow regime, (i.e., density of flow regimes due to water and air mixing ) to continue to improve on the threshold value for Mv.

13 HYDRO ENERGY↗

DOE OSTI2025

PPI DataHub Project Data Package: S. elongatus PCC 7942 Limited Proteolysis and Thermal Proteome Profiling Structural Proteomics (JM-PB-DP3)

The purpose of this experiment was to investigate structural alterations in proteins involved in central carbon metabolism and photosynthetic electron transfer pathways in Synechococcus elongatus PCC 7942. Sample data was obtained from S. elongatus cell lysates using three complementary mass spectrometry (MS) techniques using limited proteolysis (LiP-MS), thermal proteome profiling (TPP-MS), and redox enrichment (Redox-MS) in evaluating alterations solvent accessibility and structural stability caused by light perturbation at the molecular level. Experimentally processed sample data for LiP and TPP proteomic datasets were derived from the same cell culture stock, prepared simultaneously in parallel, and acquired by mass spectrometry. Processed datasets are openly accessible from the download button and contain secondary processed proteomic results files, computed outputs, and supporting metadata materials. Experimental samples processed for LiP-MS label-free quantification (LFQ) or TPP-MS tandem mass tag (TMT) 10-plex were acquired using a Q-Exactive HF-X mass spectrometer and processed/compiled using either MSGF+ (v2024.03.26) or PlexedPiper for proteome evaluation. Additional software supporting downstream proteomic analysis include FragPipe (v.4.0), MSFragger (v.22.1), and an adapted Microbial Isolate LiP Analysis Workflow (located at Zenodo). Processed proteomic data downloads include a sample naming key, normalized quantification results files, and processed protein annotated abundance files.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows

The integration of Large Language Models (LLMs) into scientific research promises to accelerate discovery, yet a significant gap remains between the dynamic reasoning of Artificial Intelligence (AI) agents and the static, deterministic nature of canonical scientific workflows. This paper introduces ADEPT (Agentic Discovery and Exploration Platform for Tools), a reference architecture and pedagogical framework explicitly designed to bridge this gap. ADEPT's primary mission is to provide a transparent, "glass-box" environment where researchers and engineers can learn to effectively wrap established scientific software (e.g., BLAST, Nextflow pipelines) and compose it into reliable, agent-driven workflows. We describe its modular, multi-server architecture, which leverages the Model Context Protocol (MCP) for tool serving, LangGraph for robust agentic orchestration, and a secure nsjail-based sandbox for safe code execution. By prioritizing architectural clarity, safety, and modularity, ADEPT serves as an extensible blueprint for building trustworthy AI-augmented systems and fosters the collaborative development necessary to responsibly employ agentic AI for science. We provide practical examples of how to adapt and extend this framework, highlighting its utility in workforce development and AI-readiness capabilities across research and development projects.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Thermodynamic Stability and Site‐Specific Distribution of Graphitic and Pyridinic Nitrogen in Graphene Moiré on Ru(0001)

Abstract Graphene‐like materials are of interest for large‐scale hydrogen storage applications due to their lightweight, durable, and scalable properties. Nitrogen‐doping minimizes kinetic limitations in diffusion and recombination on surfaces, however, the role of graphitic nitrogen (GN) and pyridinic nitrogen (PN) is not well understood. Nitrogen‐doped graphene is synthesized on Ru(0001) using chemical vapor deposition (CVD) of pyridine and ion irradiation. Scanning tunneling microscopy (STM), x‐ray photoelectron spectroscopy (XPS), and density functional theory (DFT) are used to identify the structure, location, and thermodynamic stability of nitrogen species within the graphene moiré. CVD of pyridine results in a low nitrogen concentration (<0.1at%), while the post‐growth nitrogen ion irradiation allows us to increase the concentration further. The concentration of GN and PN is controlled by varying the ion dose and annealing temperature. Comparison of measured and simulated STM images of GN and PN yield an excellent agreement, allowing us to confidently establish that GN is preferentially located near the center of the Atop region, while PN is located in the valley region of the graphene moiré. This report explicitly confirms the site assignments and provides a foundation for the site synthesis and analysis of structural and electronic properties that drive the reactivity of N‐doped graphene.

Gedara, Buddhika S. A. [Physical and Computational↗

DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles-based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

09 BIOMASS FUELS↗

DOE OSTI2025

Mechanistic Insights into Adsorptive and Catalytic Reactions from Controllable Distributions of Metal Cations (Pd, Pt, Ni, Cr, Cu) as [M‐OH] +1 /1Al or M +2 /2Al in Zeolites

Anchoring divalent metal ions in the same zeolite framework with similar Si/Al ratio selectively as zeolite-bound M +2 or [M +2 -OH] +1 cationic species enables critical comparison of the species’ intrinsic reactivity for industrially and fundamentally relevant reactions. H-BEA zeolites with similar Si/Al ratios but differing framework Al siting were used to anchored multiple divalent metal cations (Ni, Pd, Pt, Cr, Cu) in the zeolite micropores. State-of-the-art infrared (IR) spectroscopy, electron paramagnetic resonance (EPR) measurements, including two-dimensional pulsed HYSCORE EPR, extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT) calculations together provide unambiguous evidence for the selective formation of divalent metal cations as M +2 /2Al species (for H-BEA prepared in the conventional hydroxide media), and [M +2 OH] +1 /1Al species for H-BEA prepared in HF. Solid-state proton-decoupled triple-quantum magic-angle spinning (3Q MAS) NMR measurements confirmed contrasting Al distributions in the two H-BEA zeolites, which led to a contrasting divalent cation speciation. The reactivities of the two cationic species were explored for catalytic and adsorptive applications in both organometallic homogeneous and heterogeneous catalysis. This work demonstrates their divergent reactivity in ethylene dimerization, ethylene oxidation (Wacker process), selective catalytic reduction (SCR) of NO, NO adsorption, and methane oxidation. Both M +2 /2Al and [M +2 OH] +1 /1Al cations are both active for ethylene dimerization, but [M +2 OH] +1 /1Al species show higher reaction rates for each Pd, Ni, Pt. [M +2 OH] +1 /1Al is active for acetaldehyde formation in Wacker ethylene oxidation. A new active site for ethylene oligomerization is proposed that possesses a terminal OH group (Cr-OH) in Phillips catalysts evident by a nearly inactive isolated Cr +2 /2Al species that contrast an active Cr─OH motif.

Divalent metal cations in a zeolite↗

DOE OSTI2024

Aviation security screening optimizer for risk and throughput (ASSORT)

The increasing number of air travelers each year presents a challenge as many airports are near their capacity in terms of resources and space for passenger screening. Fortunately, advancements in technologies like next-generation millimeter wave scanning offer solutions to ease this strain. The focus remains on managing risk while enhancing the passenger experience for the traveling public. The risk model presented in this paper known as the Aviation Security Screening Optimizer for Risk and Throughput (ASSORT) is designed to assess risk-based approaches for passenger screening and checkpoint operations. Additionally, ASSORT is exploring various traveler categories — general, trusted, and trusted-plus — along with different checkpoint screening Concept of Operations tailored to each traveler type. For instance, travelers with a higher trust level may experience fewer screening technologies, resulting in quicker processing times at the checkpoint. The output of ASSORT provides a risk score for predefined threat scenarios, as well as the overall risk to the checkpoint, aircraft, and airport by traveler type. In conclusion, benefits of using this tool include assessing the trade-offs between the overall risk associated with checkpoints and the throughput rate of passengers screened. We show for example the impact that different passenger volumes at the checkpoint can have on risk.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Evaluating grid stress and reliability in future electricity grids across a range of demand, generation mix, and weather trends

The reliability of power grids in the future will depend on how system planners account for the integration of new technologies, extreme weather events, and uncertainties in demand growth from increased electrification and data centers. This study introduces an open-source, multisectoral, multiscale modeling framework that projects grid stress and reliability trends between 2020 and 2055 in the Western Interconnection of the United States. The framework integrates global to national energy-water-land dynamics with power plant siting and hourly grid operations modeling. We analyze future wholesale electricity price shocks and unserved energy events across eight scenarios spanning a range of population growth and economic change, generation mixes, and weather conditions. Our results show future grids with high percentage of non-renewable generation and strong economic growth are characterized by higher reliability and lower wholesale electricity prices than lower growth scenarios because of larger reliance on dispatchable generators and lower fossil fuel extraction costs. Scenarios with high percentage of renewable resources have lower median but more volatile wholesale electricity prices as well as more frequent and severe unserved energy events compared to scenarios relying more on dispatchable generators. These events occur because higher proportion of solar and wind energy causes net demand curves to deepen during midday (duck curves get progressively severe), exacerbating the challenge of meeting demand during summer evening peaks. This study suggests that robust and co-optimized transmission and energy storage planning could help maintain low wholesale electricity prices and high reliability levels in future electricity grids across uncertainties in generation mixes.

Electric grid reliability↗

DOE OSTI2025

Energy storage planning for enhanced resilience of power systems against wildfires and heatwaves

Extreme weather events pose significant risks to power grid stability due to their severe consequences and potential for widespread failures. Energy storage systems hold great potential for enhancing grid resilience against such events by providing reliable power during peak demand periods. However, accurately quantifying the size, location, and investment costs of new energy storage assets is a complex task, as energy storage planning decisions depend on the investment choices of other generation technologies and the integration of new transmission projects. Here, this paper presents a novel capacity expansion planning framework that simultaneously optimizes investments in energy storage, generation, and transmission, determining their optimal size, location, and type, while incorporating extreme weather events into long-term planning. More specifically, our stress-event-informed planning framework integrates the impact of heatwaves and wildfires into the planning process, identifying least-cost investment solutions that comply with policy goals and enhance grid resilience. The proposed framework employs machine-learning-based modeling to project heatwave-induced loads and performance-based risk assessment to evaluate wildfire-driven transmission line derates. Using industry-standard datasets to accurately represent the transmission topology of the Western Interconnection (WI) system, the proposed framework is applied to the WI 40-zone system, with investment decisions reported for the years 2030, 2035, and 2040. Simulation results reveal that with just a 10% increase in investment costs, resilience against extreme events can be significantly improved, with investment decisions heavily favoring energy storage, particularly 4-hour energy storage systems.

25 ENERGY STORAGE↗