Direct Visualization of Arsenic Binding on Green Rust Sulfate
Abstract not provided
Perez, Jeffrey Paulo H.↗
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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.
60 APPLIED LIFE SCIENCES↗
Measurement of the Generalized Spin Polarizabilities of the Neutron in the Low-Q{sup 2} Region
Understanding the nucleon spin structure in the regime where the strong interaction becomes truly strong poses a challenge to both experiment and theory. At energy scales below the nucleon mass of about 1 GeV, the intense interaction among the quarks and gluons inside the nucleon makes them highly correlated. Their coherent behaviour causes the emergence of effective degrees of freedom, requiring the application of non-perturbative techniques such as chiral effective field theory1. Here we present measurements of the neutron’s generalized spin polarizabilities that quantify the neutron’s spin precession under electromagnetic fields at very low energy-momentum transfer squared down to 0.035 GeV2. In this regime, chiral effective field theory calculations2–4 are expected to be applicable. Our data, however, show a strong discrepancy with these predictions, presenting a challenge to the current description of the neutron’s spin properties.
Sulkosky, Vincent↗
Disruption-Robust Community Detection Using Consensus Clustering in Complex Networks
Topological (graph-theoretic) analysis of critical infrastructure networks provides insight on several aspects of resilience. Graph clustering or community detection, which identifies densely connected components in a graph, has been employed for analysis. In this paper, we propose employing consensus clustering, which is a technique to determine consensus from a collection of different clusters on an input, such that the resulting clustering is robust to disruptions, where a disruption is represented as loss of one or more vertices or edges in the graph. Using two critical infrastructure networks as case studies, we empirically demonstrate the need to compute consensus clustering in order to address the drastic changes in the topology due to disruptions in the network.
Hussain, Md Taufique↗
Evolve CAPP Final Report
The Evolve Central Appalachia (Evolve CAPP) project is investigating the rare earth and critical mineral resource potential of the Central Appalachian basin, spanning Virginia, West Virginia, Kentucky, and Tennessee. This initiative aims to advance clean energy technologies, strengthen sustainable industries critical to national security, and foster economic growth through downstream value-added industries. Innovative policy incentives, stakeholder collaboration, and responsible sourcing practices are identified as pivotal to overcoming barriers. The project seeks to align environmental stewardship with economic imperatives. These efforts aim to position the Central Appalachian region as a leader in responsible critical mineral sourcing, contributing to a resilient, secure, and future-ready supply chain for critical minerals.
01 COAL, LIGNITE, AND PEAT↗
Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi: Project ECO 2 S (Phase III) (Final Progress Report)
“Establishing an Early CO 2 Storage Complex in Kemper County, Mississippi (Project ECO 2 S)” is an early mover project within the U.S. Department of Energy (DOE) and National Energy Technology Laboratory’s Carbon Storage Assurance Facility Enterprise, or CarbonSAFE, initiative. Phase III of Project ECO2S advanced the foundational work of Phase II, which confirmed the potential for safely, permanently, and economically storing commercial volumes of carbon dioxide (CO 2 ) in the regionally significant saline reservoir system near Mississippi Power Company’s (MPC) Kemper County Energy Facility. The primary objective of Phase III was to complete detailed site characterization necessary to obtain an Underground Injection Control (UIC) Class VI Permit to Construct from the U.S. Environmental Protection Agency. This involved transitioning from regional geologic assessments to high-resolution site-specific analyses.
03 NATURAL GAS↗
Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS): Task 6.0 Deliverable – CarbonSAFE Phase III Readiness
The OASIS CarbonSAFE Phase II Project OASIS (Optimizing Alabama’s CO 2 Storage in Shelby County) is a geologic and reservoir characterization study designed to evaluate deep saline formations for potential long-term carbon dioxide (CO 2 ) storage in central Alabama near the National Carbon Capture Center (NCCC) and Alabama Power’s Plant Gaston. The project centers on understanding the potential of the Cambro-Ordovician Knox Group and underlying strata such as the Conasauga and Rome Formations for geologic storage of CO 2 . These formations were investigated as part of SECARB-USA (DE-FE0031830) and Project OASIS through the drilling of two stratigraphic test wells to obtain electronic well logs, core, and sidewall core plugs. These data provide direct measurements of porosity, permeability, and lithologic variability critical for reservoir characterization. Complementing the well program, a limited 2D seismic survey was conducted to help select the site for Westover #2 as part of SECARB-USA (DE-FE0031830), and a more regional Seismic Exchange (SEI) seismic survey was licensed and interpreted to define structural and stratigraphic frameworks in a new Static Earth Model (SEM), map reservoir continuity, and to identify potential sealing intervals. Integrated with geologic and reservoir modeling, these datasets form the basis for evaluating storage capacity, injectivity, and containment. While this document endeavors to provide readers with a high-level overview of Project OASIS activities and its suitability for subsequent CarbonSAFE Phases, such as a Phase III effort. Other project deliverables and milestones will provide more details on individual subjects.
20 FOSSIL-FUELED POWER PLANTS↗
Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS): Task 8 Deliverable 8.0 - Commercialization Plan
The “Optimizing Alabama’s CO 2 Storage in Shelby County: Project OASIS” CarbonSAFE Phase II Project seeks to build on regional data sets that demonstrate that the subsurface within Shelby County, Alabama has the potential to store commercial volumes of CO 2 safely, permanently, and economically. This work builds on the initiatives of the Southeast Regional Carbon Utilization and Storage Acceleration Partnership (SECARB-USA, DE-FE0031830) that identified nearly 500 million metric tonnes of CO 2 emitted on an annual basis from industrial facilities that are not collocated with prospective storage geology (i.e., the Coastal Plain of the Southeastern U.S. in this context). This observation suggests costly investments in connective infrastructure (e.g., pipelines) or exploratory well drilling campaigns are required to identify CO 2 storage opportunities in under-developed areas. While not traditionally thought of for saline storage, these studies suggest that storage prospects in the Valley and Ridge Province of the Appalachian Fold and Thrust Belt occur in relatively flat lying structural panels between thrust faults. For the Project OASIS region, available geologic studies related to hydrocarbon exploration suggest that Cambro-Ordovician carbonates and Cambrian clastic units offer multiple potential storage intervals, and that regional confining systems are present, such as the tectonically thickened Floyd-Parkwood Shale.
20 FOSSIL-FUELED POWER PLANTS↗
Work With Us to Advance Cybersecurity for the Current and Future Grid
The energy sector is undergoing rapid change. Advanced technologies and controls, digitally connected devices, and a mix of generation sources offer increased energy reliability and security, reduced energy costs, and enhanced grid operations. But they can also carry physical and cybersecurity risks that are not yet fully understood. With deep expertise in advanced energy technologies, the National Laboratory of the Rockies is examining the cybersecurity implications of evolving systems and developing cutting-edge tools, novel approaches, and innovative research capabilities to address sector-wide challenges. Together with our partners, we are working to achieve a more secure, defensible, and reliable grid.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
In Operando Calorimetric Measurements for Activated Carbon Electrodes in Ionic Liquid Electrolytes under Large Potential Windows
This study aims to investigate the effect of the potential window on heat generation in carbon-based electrical double layer capacitors (EDLCs) with ionic-liquid (IL)-based electrolytes using in operando calorimetry. The EDLCs consisted of two identical activated-carbon electrodes with either neat 1-butyl-1-methylpyrrolidinium bis(trifluoromethane-sulfonyl)imide ([Pyr 14 ][TFSI]) electrolyte or 1.0 m [Pyr 14 ][TFSI] in propylene carbonate (PC) as electrolyte. The instantaneous heat generation rate at each electrode was measured under galvanostatic cycling for different potential windows ranging from 1 to 4 V. First, the heat generation rates at the positive and negative electrodes differed significantly in neat IL owing to the differences in the ion sizes and diffusion coefficients. However, these differences were minimized when the IL was diluted in PC. Second, for EDLC in neat [Pyr 14 ][TFSI] at high potential window (4 V), a pronounced endothermic peak was observed at the beginning of the charging step at the positive electrode owing to TFSI - intercalation in the activated carbon. On the other hand, for EDLC in 1.0 m [Pyr 14 ][TFSI] in PC at potential window above 3 V, an endothermic peak was observed only at the negative electrode owing to the decomposition of PC. Third, for both neat and diluted [Pyr 14 ][TFSI] electrolytes, the irreversible heat generation rate increased with increasing potential window and exceeded Joule heating. This was attributed to the effect of potential-dependent charge redistribution resistance. Additionally, a further increase in the irreversible heat generation rate was observed for the largest potential windows owing to the degradation of the PC solvent. Finally, for both types of electrolyte, the reversible heat generation rate increased with increasing potential window because of the increase in the amount of ion adsorbed/desorbed at the electrode/electrolyte interface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantum Fluctuations and Lineshape Anomaly in a High‐ β Silver‐Coated InP‐Based Metallic Nanolaser
Abstract Metallic nanocavity lasers provide important technological advancement toward even smaller integrable light sources. They give access to widely unexplored lasing physics in which the distinction between different operational regimes, like those of thermal or coherent light emission, becomes increasingly challenging upon approaching a device with a near‐perfect spontaneous‐emission coupling factor . In fact, quantum‐optical studies have to be employed to reveal a transition to coherent emission in the intensity fluctuation behavior of nanolasers when the input–output characteristic appears thresholdless for nanolasers. Here, a new indicator for lasing operation in high‐ lasers is identified by showing that stimulated emission can give rise to a lineshape anomaly manifested as a transition from a Lorentzian to a Gaussian component in the emission linewidth that dominates the spectrum above the lasing threshold.
Koulas‐Simos, Aris↗
AI-based detection and identification of low-level nuclear waste: a comparative analysis
Not Available
Duani Rojas, Aris (ORCID:0009000880195376)↗
Exploring rapid chemical separations of Sc-47 produced from photonuclear reactions on natural vanadium targets
Scandium-47 ( 47 Sc) production via bremsstrahlung irradiation of natural vanadium targets offers significant advantages for producing high purity 47 Sc; this work evaluates several rapid dissolution and chemical separation techniques for recovering high purity 47 Sc from irradiated vanadium. Here, techniques developed are combined into a simple, gram-scale, semi-automated target processing system that enables 47 Sc recovery from irradiated vanadium targets with chemical yields as high as 93 ± 3% and 47 Sc/V separation factors of 6 ± 3 ·10 11 within 90 min total processing times. Future research into H 2 O 2 resistant separation techniques and their applicability for direct process coupling to chelation are recommended.
07 ISOTOPE AND RADIATION SOURCES↗
Photonuclear production of 225 Ac from 226 Ra targets
Herein we report proof of principal production of 225 Ac via 226 Ra(γ , n) 225 Ra $\overset{^-β}{\rightarrow}$ 225 Ac and subsequent chemical separation via extraction chromatography using BDGA and Ln resins. Irradiation of 0.35 µg 226 Ra with 39 MeV bremsstrahlung end-point energy photons produced 225 Ra and 224 Ra at a rate of 754 and 2215 kBq/g 226 Ra/mA/h, respectively. The production rate of 225 Ac determined at its peak radioactivity was 335 kBq/g 226 Ra/mA/h. Radiochemically pure 225 Ac was isolated with a minimum separation factor of 125,000 for 225 Ac: 226 Ra. In conclusion, these results are promising and lay the foundation for future studies to scale-up production for preclinical quantities of high purity 225 Ac using the 226 Ra(γ , n) 225 Ra $\overset{^-β}{\rightarrow}$ 225 Ac approach.
38 - RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCL↗
Multi-objective optimization of sustainable aviation fuel production pathways in the U.S. Corn Belt
As a potential source of low-carbon transportation energy, biofuels offer certain advantages over vehicle electrification (e.g., lower societal vulnerability to grid failures, and improved range of sustainable aviation), but also several challenges, including cost, carbon intensity, and land usage. There are also well-founded concerns that biofuel supply chains could be disrupted if extreme weather events impact feedstock yields. In this paper, we explore the use of multi-objective optimization to identify biofuel production pathways that balance cost, greenhouse gas emissions, and supply vulnerability to extreme weather. We compare the use of three different many-objective evolutionary algorithms and linear programming in optimizing biomass cultivation decisions in the U.S. Corn Belt under weather uncertainty using historical, modeled, and synthetic yield data. We consider four feedstock choices (corn, soy, switchgrass, and algae) with two land types (agricultural and marginal lands) and evaluate decisions using three alternative spatial resolutions (ranging from the USDA agricultural district level to the state level). Results show that feedstock choice is the primary driver of objective performance (i.e., the position and shape of 3D, approximate Pareto frontiers). Spatial diversification is a less effective tool in reducing exposure to weather-caused drops in crop yield.
09 BIOMASS FUELS↗
Histopathologic and proteogenomic heterogeneity reveals features of clear cell renal cell carcinoma aggressiveness
Clear cell renal cell carcinomas (ccRCCs) represent ∼75% of RCC cases and account for most RCC-associated deaths. Inter- and intratumoral heterogeneity (ITH) results in varying prognosis and treatment outcomes. To obtain the most comprehensive profile of ccRCC, we perform integrative histopathologic, proteogenomic, and metabolomic analyses on 305 ccRCC tumor segments and 166 paired adjacent normal tissues from 213 cases. Combining histologic and molecular profiles reveals ITH in 90% of ccRCCs, with 50% demonstrating immune signature heterogeneity. High tumor grade, along with BAP1 mutation, genome instability, increased hypermethylation, and a specific protein glycosylation signature define a high-risk disease subset, where UCHL1 expression displays prognostic value. Single-nuclei RNA sequencing of the adverse sarcomatoid and rhabdoid phenotypes uncover gene signatures and potential insights into tumor evolution. In vitro cell line studies confirm the potential of inhibiting identified phosphoproteome targets. This study molecularly stratifies aggressive histopathologic subtypes that may inform more effective treatment strategies.
CPTAC↗
Machine learning constitutive models of elastomeric foams
Not Available
Frankel, Ari (ORCID:0000000185730659)↗