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DOE OSTI2025

Status of QCD precision predictions for Drell–Yan rapidity distributions

We compute differential distributions for Drell–Yan processes at the LHC and the Tevatron colliders at next-to-next-to-leading order in perturbative QCD, including fiducial cuts on the decay leptons in the final state. The comparison of predictions obtained with four different codes shows excellent agreement, once linear power corrections from the fiducial cuts are included in those codes that rely on phase-space slicing subtraction schemes. For Z-boson production we perform a detailed study of the symmetric cuts on the transverse momenta of the decay leptons. Predictions at fixed order in perturbative QCD for those symmetric cuts, typically imposed in experiments, suffer from an instability. We show how this can be remedied by an all-order resummation of the fiducial transverse momentum spectrum, and we comment on the choice of cuts for future experimental analyses.

Alekhin, S. [University of Hamburg (Germany)]↗

DOE OSTI2023

Spatiotemporal Variability of Electric System Reliability Metrics

As urbanization continues to grow, urban density also rises, placing significant stress on critical infrastructure. Cities often face challenges in investing in new infrastructure or upgrading existing ones. One area of infrastructure that has come under strain is the electric grid, leading to prolonged power outages. According to data from the U.S. Energy Information Administration, the average duration of power outages has steadily doubled from 2013 to 2021, primarily due to extreme weather events. The IEEE has developed a series of reliability metrics to assess the reliability of the electric system. However, these metrics are only applied at the utility level, making it challenging to comprehend the variations in these indices at finer spatial resolutions and, consequently, evaluate reliability at the non-utility level. In this study, we leveraged electric outage data collected at 15-minute intervals at the county level to estimate electric system reliability over a six-year period using a novel data analysis approach. Our findings reveal a gradual decline in reliability in the U.S. Southwest compared to national averages. Furthermore, the duration of outages per customer per event has significantly decreased in large portions of California and Florida. These discoveries can be valuable for utility companies as they seek to pinpoint regional anomalies and plan for prioritized remediation efforts.

Singh, Nagendra↗

DOE OSTI2026

Heavy Element Spectroscopy in the Gas Phase

Actinides are inherently unstable and undergo nuclear decay processes with a concurrent release of energy. Consequently, they are used for nuclear power generation, nuclear weapons, and nuclear medicine. However, the radioactive decay processes also pose significant technological problems for the safe treatment and storage of spent nuclear materials. Cost-effective extraction of the actinides is the key first step in the remediation of nuclear waste, but the appropriate chemical means have yet to be determined. Our present understanding of the chemistry of actinides is limited, with the role of the 5f electrons posing a set of particularly challenging questions. The work reported here is focused on the use of electronic spectroscopy to probe the bonding of small molecules in the gas phase that contains thorium or uranium. Analyses of these data, carried out within the framework of ligand field theory, reveal clear evidence that the 5f electrons are spectators that retain their atomic metal ion character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Carbon-Binder Weight Loading Optimization for Improved Lithium-Ion Battery Rate Capability

Battery performance is strongly correlated with electrode microstructure and weight loading of the electrode components. Among them are the carbon-black and binder additives that enhance effective conductivity and provide mechanical integrity. However, these both reduce effective ionic transport in the electrolyte phase and reduce energy density. Therefore, an optimal additive loading is required to maximize performance, especially for fast charging where ionic transport is essential. Such optimization analysis is however challenging due to the nanoscale imaging limitations that prevent characterizing this additive phase and thus quantifying its impact on performance. Herein, an additive-phase generation algorithm has been developed to remedy this limitation and identify percolation threshold used to define a minimal additive loading. Improved ionic transport coefficients from reducing additive loading has been then quantified through homogenization calculation, macroscale model fitting, and experimental symmetric cell measurement, with good agreement between the methods. Rate capability test demonstrates capacity improvement at fast charge at the beginning of life, from 37% to 55%, respectively for high and low additive loading during 6C CC charging, in agreement with macroscale model, and attributed to a combination of lower cathode impedance, reduced electrode tortuosity and cathode thickness.

25 ENERGY STORAGE↗

DOE OSTI2024

Carbon-Binder Optimization for Lithium-Ion Battery Extreme Fast Charge

carbon-binder additives↗

DOE OSTI2022

TOSS STIG

LLNL HPC systems run a custom version of RedHat's RHEL operating system known as TOSS. In 2022, after working with DISA, Livermore Computing staff completed the STIG (Security Technical Implementation Guide) for the TOSS 4 operating system. This software project contains the source code associated with that STIG and implements checks and remediations for configuring a system in compliance with that STIG.

Lee, Ian↗

DOE OSTI2024

Established Regulatory Limits for Surface Water and Groundwater

The regulatory limits for surface water and groundwater contained in this database comprise chemical-specific preliminary remediation goals (PRGs) based on potential Applicable or Relevant and Appropriate Requirements (ARARs). These values should be used in conjunction with PRGs based on risk assessment to ensure that the PRGs for a site meet the residual risk requirements for protection of human health and the environment in the National Oil and Hazardous Substance Pollution Contingency Plan (NCP). In some cases, the values presented in this database may be To-Be-Considered (TBC) Guidance because these values are superseded by site-specific state requirements. ARARs are available for the Federal government, California, Georgia, Illinois, Kentucky, New Jersey, New Mexico, Nevada, New York, Ohio, South Carolina, Tennessee, Washington, and Wisconsin. The dataset provides maximum contaminant levels for drinking water and water quality criteria for fresh and marine environments based on acute and chronic exposures. Users can select ARAR sources, drinking water standards and water quality standards, individual chemicals, and retrieve results in tabular or spreadsheet formats for analysis. ARARs are derived from authoritative sources, including federal and state government agencies. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning, with tools for benchmarking against promulgated standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Stewart, Debra [Oak Ridge National Laboratory (ORN↗

DOE OSTI2024

Chemical-specific Parameters Dataset

The chemical-specific parameters dataset is searchable for physicochemical information for multiple chemicals simultaneously. After selecting chemicals of interest and the desired parameters, the RAIS will generate a table containing the values, chosen according to an established hierarchy. Results can be downloaded in Excel format. Over 40 parameters are available, including melting point, boiling point, density, density, vapor pressure, water solubility, and Henry’s Law constants. Thirteen primary sources are used to populate the dataset of chemical-specific parameters. These values should be used in cancer risk and noncancer hazard assessments for the calculation of preliminary remediation goals (PRGs), hazard characterization, and transport modeling. Users can select up to 1000 chemicals per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Dolislager, Fred [Oak Ridge National Laboratory (O↗

DOE OSTI2024

Toxicity Values for Chemicals

The toxicity values for chemicals contained in this dataset comprise acute, subchronic, and chronic exposure durations. Cancer slope factors, inhalation unit risk, reference dose, and reference concentrations are available. These values should be used in cancer risk and noncancer hazard assessments for the calculation of preliminary remediation goals (PRGs) and hazard characterization. Users can select toxicity values from 10 combinations of exposure durations and cancer/noncancer toxicity values and select up to 1000 chemicals per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Stewart, Debra [Oak Ridge National Laboratory (ORN↗

DOE OSTI2024

Radionuclide-specific Parameters Dataset

The radionuclide-specific parameters dataset is searchable for radiological information for multiple isotopes simultaneously. After selecting radionuclides of interest and the desired parameters, the RAIS will generate a table containing the values, chosen according to an established hierarchy. Results can be downloaded in Excel format. 50 parameters are available, including atomic number, soil to animal transfer coefficients, plant uptake coefficients, half-life, specific activity, and water solubility. Seven primary sources are used to populate the dataset of radiological-specific parameters. These values should be used in cancer risk assessments for the calculation of preliminary remediation goals (PRGs), hazard characterization, and transport modeling. Users can select up to 1000 radionuclides per query. The dataset supports environmental risk assessments, regulatory decision-making, and environmental planning with tools for benchmarking against risk-based standards. This structured approach ensures a robust evaluation of environmental risks tailored to regulatory needs.

Manning, Karessa [Oak Ridge National Laboratory (O↗

DOE OSTI2021

C-FOG: Life of Coastal Fog

C-FOG is a comprehensive bi-national project dealing with the formation, persistence, and dissipation (life cycle) of fog in coastal areas (coastal fog) controlled by land, marine, and atmospheric processes. Given its inherent complexity, coastal-fog literature has mainly focused on case studies, and there is a continuing need for research that integrates across processes (e.g., air–sea–land interactions, environmental flow, aerosol transport, and chemistry), dynamics (two-phase flow and turbulence), microphysics (nucleation, droplet characterization), and thermodynamics (heat transfer and phase changes) through field observations and modeling. Central to C-FOG was a field campaign in eastern Canada from 1 September to 8 October 2018, covering four land sites in Newfoundland and Nova Scotia and an adjacent coastal strip transected by the Research Vessel Hugh R. Sharp . An array of in situ, path-integrating, and remote sensing instruments gathered data across a swath of space–time scales relevant to fog life cycle. Satellite and reanalysis products, routine meteorological observations, numerical weather prediction model (WRF and COAMPS) outputs, large-eddy simulations, and phenomenological modeling underpin the interpretation of field observations in a multiscale and multiplatform framework that helps identify and remedy numerical model deficiencies. An overview of the C-FOG field campaign and some preliminary analysis/findings are presented in this paper.

58 GEOSCIENCES↗

DOE OSTI2025

Frontal Maintenance in Submesoscale Flows

Classic deformation theory includes parameters—divergence, total strain, and vorticity—that are invariant to changes in the coordinate system. However, these parameters are sometimes ambiguous with respect to characterizing how fronts are formed and maintained because the presence of a front imposes a reference coordinate system. To help remedy this ambiguity, we propose a framework in frontal coordinates based on along- and cross-front velocity gradients to better characterize frontal maintenance, which can also be used to define divergence and normal strain in frontal coordinates. The framework with these four parameters (along-, cross-front velocity gradients, divergence, and normal strain in frontal coordinate) defines eight characteristic flow types at a front, providing a complete characterization of the flow that strengthens or weakens a front. This framework highlights the importance of the “strain efficiency” concept, which unambiguously defines the contribution of total strain to frontogenesis. Two examples, one based on a realistic simulation of submesoscales in the northern Gulf of Mexico and the other based on an idealized model with similar flow characteristics, are provided to demonstrate how this framework can be used to enhance our understanding of frontal dynamics in submesoscale flows.

frontogenesis↗

DOE OSTI2021

Resiliency in numerical algorithm design for extreme scale simulations

Here this work is based on the seminar titled ‘Resiliency in Numerical Algorithm Design for Extreme Scale Simulations’ held March 1–6, 2020, at Schloss Dagstuhl, that was attended by all the authors. Advanced supercomputing is characterized by very high computation speeds at the cost of involving an enormous amount of resources and costs. A typical large-scale computation running for 48 h on a system consuming 20 MW, as predicted for exascale systems, would consume a million kWh, corresponding to about 100k Euro in energy cost for executing 10 23 floating-point operations. It is clearly unacceptable to lose the whole computation if any of the several million parallel processes fails during the execution. Moreover, if a single operation suffers from a bit-flip error, should the whole computation be declared invalid? What about the notion of reproducibility itself: should this core paradigm of science be revised and refined for results that are obtained by large-scale simulation? Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? While the analysis of use cases can help understand the particular reliability requirements, the construction of remedies is currently wide open. One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. These ideas constituted an essential topic of the seminar. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge. This article gathers a broad range of perspectives on the role of algorithms, applications and systems in achieving resilience for extreme scale simulations. The ultimate goal is to spark novel ideas and encourage the development of concrete solutions for achieving such resilience holistically.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Carbon-Storing Structural Material Based on Wastewater-Cultivated Chlorella Sorokiniana

Microalgae cultivation is a promising technology for carbon sequestration and wastewater remediation. It is economically and logistically critical to find viable applications for the large quantities of produced biomass. In current research, a structural material is developed by using nearly 100% Chlorella sorokiniana. The otherwise non-cohesive microalgae cells are first surface-activated and then compacted under a relatively high pressure. The resulting material is a dense solid, stronger than typical steel-reinforced concrete in flexural tests. The processing procedure is simple and fast, and the setup is scalable. This technique may be useful for next-generation green construction and provide a use-case for sustainable microalgae biomass.

Yi, Haozhe↗

DOE OSTI2021

Protocols for isolating and characterizing polysaccharides from plant cell walls: a case study using rhamnogalacturonan-II

Abstract Background In plants, a large diversity of polysaccharides comprise the cell wall. Each major type of plant cell wall polysaccharide, including cellulose, hemicellulose, and pectin, has distinct structures and functions that contribute to wall mechanics and influence plant morphogenesis. In recent years, pectin valorization has attracted much attention due to its expanding roles in biomass deconstruction, food and material science, and environmental remediation. However, pectin utilization has been limited by our incomplete knowledge of its structure. Herein, we present a workflow of principles relevant for the characterization of polysaccharide primary structure using nature’s most complex polysaccharide, rhamnogalacturonan-II (RG-II), as a model. Results We outline how to isolate RG-II from celery and duckweed cell walls and from red wine using chemical or enzymatic treatments coupled with size-exclusion chromatography. From there, we applied mass spectrometry (MS)-based techniques to determine the glycosyl residue and linkage compositions of the intact RG-II and derived oligosaccharides including special considerations for labile monosaccharides. In doing so, we demonstrated that in the duckweed Wolffiella repanda the arabinopyranosyl (Ara p ) residue of side chain B is substituted at O- 2 with rhamnose. We used electrospray-MS techniques to identify non-glycosyl modifications including methyl-ethers, methyl-esters, and acetyl-esters on RG-II-derived oligosaccharides. We then showed the utility of proton nuclear magnetic resonance spectroscopy ( 1 H-NMR) to investigate the structure of intact RG-II and to complement the RG-II dimerization studies performed using size-exclusion chromatography. Conclusions The complexity of pectic polysaccharide structures has hampered efforts aimed at their valorization. In this work, we used RG-II as a model to demonstrate the steps necessary to isolate and characterize polysaccharides using chromatographic, MS, and NMR techniques. The principles can be applied to the characterization of other saccharide structures and will help inform researchers on how saccharide structure relates to functional properties in the future.

09 BIOMASS FUELS↗

DOE OSTI2024

Retrieval of Tank Waste from Storage

This book will provide an overview of the key elements in remediating complex waste sites using the Hanford Site as a case study. In this chapter, the existing infrastructure to store and transfer Hanford wastes, a short history of operations in Hanford Tank Farms, the SST retrieval needs and subsequent DST waste handling operations for retrieval, treatment, and closure are discussed. Waste retrieval operational examples are summarized.

Fountain, Matthew S.↗

DOE OSTI2024

Characterization of a Uranium Groundwater Plume along the Columbia River

The 300 Area is adjacent to the Columbia River on the southeastern end of Hanford, approximately one mile north of the city of Richland. Uranium fuel fabrication took place in the 300 Area from 1943 to 1988. In this chapter, the historical waste releases that occurred within the 300 Area of the Hanford Site, and specifically the resulting uranium plume, will be used as a case study. There are 3 different operable units (OU) that were established in the 300 Area for cleanup purposes: The 300-FF-1 OU, 300-FF-2 OU and the 300-FF-5 groundwater OU. To determine the location of contaminant plumes within the Hanford Site’s 300 Area, several puzzle pieces must be put together using multiple resources. The first piece of the puzzle is determining the location and chemistry of waste disposed of in the area. Records beginning in the 1940’s can help piece this information together, and the known waste sites and waste disposed of are an example of that process knowledge. Characterization of the subsurface and groundwater is important to determine where the contaminants are now, and what form they are in. This information can be used to design a remediation strategy, as well as to inform modeling efforts to predict where the contaminants will move to next.

300-FF-5, uranium, 300 area, hanford book project↗

DOE OSTI2023

AmeriFlux FLUXNET-1F US-xJR NEON Jornada LTER (JORN)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xJR NEON Jornada LTER (JORN). This is the FLUXNET version of the carbon flux data for the site US-xJR NEON Jornada LTER (JORN) produced by applying the standard ONEFlux (1F) software. Site Description - Land use at Jornada has contrasting livestock grazing histories (including ungrazed lands), dating back to 1902, which are representative of the pervasive land use in desert-southwest wildlands. Historical accounts of the region report significant changes in vegetation starting in the late 1800s coincident with the expansion of livestock grazing. By 1912, sufficiently dramatic changes lead area scientists and private landowners to convince the U.S. government to set aside Public Domain Lands for the Jornada Range Reserve for the purpose of scientific investigation on shrub invasion and subsequent loss of forage grasses. Much of this early research focused on quantifying utilization levels for forage species, developing livestock production strategies to deal with drought, and developing methods for shrub control and grass recovery. Exclosures were constructed and long-term plots were established throughout the range to monitor the continued expansion of shrubs across the landscape. Over the decades, numerous trials of various remediation approaches were implemented, from manual and mechanical shrub removal to herbicide application to construction of terraces or other means of redirecting surface flow of runoff.

Network), NEON (National Ecological Observatory↗