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At least 433 records · Page 24

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DOE OSTI2024

Quantifying the Diversity of an Atmospheric Aerosol Population in an Arctic Oil Field on a Single‐Particle Level

As the Arctic rapidly warms, sea ice extent is decreasing and oil and gas extraction activities are expanding. Local combustion emissions affect the Arctic atmospheric aerosol chemical mixing state (the distribution of chemical species across the aerosol population), which impacts climate-relevant properties. Bulk and single-particle measurements of submicron aerosols were conducted at Oliktok Point, Alaska within the North Slope of Alaska oil fields. In this work, we quantify aerosol diversity using online single-particle mass spectrometry data (32,880 individual particles), offline single-particle microscopy data (20,912 individual particles), and online bulk aerosol mass spectrometry and aethalometer data. This method was used to derive individual particle mass fractions for both refractory and non-refractory material within distinct particle types. Single-particle, average single-particle, and bulk population diversities (D i , D α , D γ , respectively) and mixing state indices (χ) were calculated for the data set. Calculated D i values were generally low (2.2 ± 0.6), as individual particle masses were dominated by a few chemical species of interest. Aged aerosol particles (those internally mixed with nitrate and/or sulfate) exhibited higher D i values (>3) compared to recently emitted (fresh) aerosol particles. During oil field plume periods, D α values approached three due to the abundance of diesel combustion particles, which were rich in sulfate, black carbon, and organic aerosol. Overall, the submicron aerosol population within the Arctic oil fields was found to be relatively externally mixed (χ < 50%), due to the constant local emissions within oil fields combining with background aerosol and locally emitted sea spray aerosol at the coastal site.

Wu, J.↗

DOE OSTI2026

Fragmentation dynamics of CS 2 dications and trications following S 2p ionization

Here, we present the results from a detailed study of the fragmentation dynamics of CS$_2^{2+}$ and CS$_2^{3+}$, formed in intense femtosecond soft x-ray pulses above the sulfur 2p edge, primarily through single core photoionization from the S 2p site, and subsequent Auger–Meitner decay(s). By combining three-dimensional velocity map imaging with covariance analysis, we determine the relative momenta of the ions produced in each two- and three-body fragmentation channel, at significantly higher ion count rates than conventional coincidence measurements. We shed new light on the wide range of fragmentation channels observed from the CS 2 dication and trication, including channels that involve ionization-induced bond formation and fragmentations producing undetected neutral cofragments. In the latter case, a “native frames” approach is used to isolate contributions from concerted and sequential fragmentations and extract dynamical information about each step of a concerted fragmentation process. While dications often fragment sequentially, the trication is dominated by concerted fragmentation. The main trication fragmentation channel into S + + C + + S + can be well-approximated by classical Coulombic simulations of the ground-state geometry distribution, reflecting both the nature of the trication potential energy surface and the rapid multiple ionization prior to substantial structural dynamics. This study demonstrates ways in which fundamental insights into the fragmentation dynamics of polycations following x-ray ionization may be extracted, which will be beneficial to future studies that employ time-resolved x-ray Coulomb explosion imaging to study ultrafast photochemistry.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗

DOE OSTI2024

Subsurface microbial community structure shifts along the geological features of the Central American Volcanic Arc

Subduction of the Cocos and Nazca oceanic plates beneath the Caribbean plate drives the upward movement of deep fluids enriched in carbon, nitrogen, sulfur, and iron along the Central American Volcanic Arc (CAVA). These compounds fuel diverse subsurface microbial communities that in turn alter the distribution, redox state, and isotopic composition of these compounds. Microbial community structure and functions vary according to deep fluid delivery across the arc, but less is known about how microbial communities differ along the axis of a convergent margin as geological features (e.g., extent of volcanism and subduction geometry) shift. Here, we investigate changes in bacterial 16S rRNA gene amplicons and geochemical analysis of deeply-sourced seeps along the southern CAVA, where subduction of the Cocos Ridge alters the geological setting. We find shifts in community composition along the convergent margin, with communities in similar geological settings clustering together independently of the proximity of sample sites. Microbial community composition correlates with geological variables such as host rock type, maturity of hydrothermal fluid and slab depth along different segments of the CAVA. This reveals tight coupling between deep Earth processes and subsurface microbial activity, controlling community distribution, structure and composition along a convergent margin.

Science & Technology - Other Topics↗

DOE OSTI2023

A Graph Convolutional Network for Active Distribution System Anomaly Detection Considering Measurement Spatial-Temporal Correlations

The accuracy of distribution system state estimation may be significantly impacted by the existence of bad measure-ments and unexpected topology errors. This paper proposes a data-driven Graph Convolutional Network (GCN) for anomaly detection, including bad measurements and topology change events. Compared to many existing machine learning approaches, the proposed approach embeds both spatial-temporal measure-ment correlations, which allows us to detect and distinguish different anomalies. Numerical results carried out on the IEEE 37-node system demonstrate that the proposed-based method can obtain high accuracy in detecting bad data and topology changes as compared to other approaches, even in the presence of high PV penetrations.

active distribution system↗

DOE OSTI2025

Distributed Online Voltage Control in Distribution Network: A Two-Stage Real-Time Implementation

The increasing integration of renewable-based distributed generation (DG) brings growing challenges to distribution network (DN) voltage control. To address this issue, a two-stage distributed online voltage control framework (TDO-VC) is proposed in this paper. In the proposed method, legacy voltage control devices are controlled in the upper stage on an hourly timescale, while DGs operate autonomously online in the lower stage to remove instantaneous voltage violations. The idea of receding horizon control is applied in the upper stage to comprehensively consider the current and future renewable generation, and the generalized fast dual ascent (Gf-DA) is employed in the lower stage to effectively manage DGs through near real-time optimization. The effectiveness of the proposed TDO-VC is demonstrated by rigorous theoretical analysis and case studies on IEEE-123 bus system.

Distributed generation↗

NASA NTRS1980

Nonlinear state estimation and feedback control of nonlinear and bilinear distributed parameter systems

This paper presents a theory of nonlinear state observers for nonlinear and bilinear distributed parameter systems. Convergence results are proved for these observers. Linear feedback control derived from such state observers is applied to the distributed parameter system and conditions are presented for closed-loop stability. The emphasis is on finite dimensional state observers and controllers (which can be implemented with on-line computers) and conditions for their successful operation with infinite dimensional distributed parameter systems.

Balas, M. J.↗

DOE OSTI2025

Monitoring the long-term performance of organic redox flow battery by a distribution of relaxation time analysis

Organic redox flow batteries hold great promise as an energy storage technology, but their intricate chemistry makes them vulnerable to various degradation mechanisms. Monitoring this degradation is essential for identifying the limiting processes within the cells. Electrochemical impedance spectroscopy (EIS) offers a straightforward, in-situ method for measuring the total resistance of an operating cell. However, to pinpoint the limiting processes during long-term cycling, EIS data must be complemented by other techniques. Distribution of relaxation time (DRT) analysis is particularly effective for differentiating resistance components. Here, in this study, we perform a comprehensive analysis of resistance evolution and the separation of anode and cathode contributions during long-term cycling of a full cell employing 7,8-dihydroxyphenazine-2-sulfonic acid (DHPS) as the anolyte. Separate analyses of the DHPS anolyte and ferri-/ferrocyanide catholyte were conducted using a symmetric cell setup. The relaxation times derived from symmetric cells facilitate the identification of peaks in the DRT profiles from the full cell. Importantly, the DRT profiles indicate a correlation between the evolution of charge transfer resistance and the chemical degradation of DHPS. The methodologies and results outlined in this study offer significant insights for developing diagnostic tools applicable to other types of redox flow batteries.

Distribution of relaxation time↗

DOE OSTI2024

Empowering Rural Electrification in Honduras: An Integrated Assessment of PV/BESS and Productive Uses of Electricity in Gracias a Dios

Honduras faces significant challenges in its energy sector, particularly in rural areas where access to reliable and affordable electricity remains limited. The flagship rural electrification initiative for Honduras Secretary of Energy (SEN) is the Politica de Acceso Universal a la Electricidad (PAUEH - Universal Electricity Access Policy), a key solution for addressing this energy poverty is the deployment of more than 1700 distributed solar and hybrid mini-grid solutions. In late 2023 as a first step towards supporting SEN's electrification efforts, the National Renewable Energy Laboratory (NREL) developed a literature review of SEN electrification policy documents and conducted a series of technical capacity-building workshops with SEN and other energy sector stakeholders in Honduras focused on using NREL's open-source REopt tool to conduct techno-economic assessments and develop least-cost optimizations for potential solar + storage mini-grid systems. Building on some initial capacity building on mini-grid modeling, the National Renewable Energy Laboratory (NREL) worked with SEN to develop a detailed techno-economic assessment for electrifying two schools, a healthcare clinic, and a hospital in a hypothetical community within the department of Gracias a Dios. The analysis also evaluates the business case for cold storage productive use of energy (PUE) applications for the fisheries value chain and how the incorporation of these PUE loads potentially impacts both the viability of the PV+BESS solutions as well as local economic development. By assessing the potential for deployment of integrated PV/BESS systems to both support critical community services like education and healthcare, as well as potential for downstream enterprise and economic development, this analysis represents a first step that can help to inform specific strategies for development of pilot PV+BESS projects aligned with national priorities and sector level planning under PAUEH.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Fortalecimiento de la Electrificación Rural en Honduras: Una Evaluación Integrada de PV+BESS y Usos Productivos de la Electricidad en Gracias a Dios, Honduras [Empowering Rural Electrification in Honduras: An Integrated Assessment of PV/BESS and Productive Uses of Electricity in Gracias a Dios] (Spanish Translation)

14 SOLAR ENERGY↗

DOE OSTI2021

Changing chemistry of particulate manganese in the near- and far-field hydrothermal plumes from 15°S East Pacific Rise and its influence on metal scavenging

Dissolved Mn(II) in the hydrothermal plume is known to be microbially oxidized to form Mn(III/IV) oxides, and the Mn oxides scavenge other trace elements in seawater. In the GEOTRACES GP16 cruise, dissolved Mn (dMn) and particulate Mn (pMn) were found to be transported over 4000 km westwards from the Southern Eastern Pacific Rise. Previous studies in this plume showed different removal rates of dMn and pMn as well as pMn size distribution between the near-field (<80 km from the ridge axis) and far-field (>80 km) plumes. In order to understand Mn cycling in these plumes, spatial distribution, oxidation states, and mineral structures of Mn in small size fraction (SSF; 0.8–51 μm) and large size fraction (LSF; >51 μm) particles from the near-field and far-field plumes were examined using micro X-ray fluorescence spectrometry (μ-XRF), X-ray absorption near-edge structure spectroscopy (XANES), chemical species mapping, and extended X-ray absorption fine-structure spectroscopy (EXAFS). In the near-field plume, pMn in the SSF is dominated by oxidized Mn with Mn(III) fractions of ~30%. They are a mixture of δ-MnO 2 and triclinic birnessites that is known to be formed as a result of autocatalytic Mn(II) oxidation at the surface of freshly-formed δ-MnO2, suggesting that both microbial and autocatalytic Mn oxidation occur in the near-field plume. The LSF pMn in the near-field plume is also oxidized and often found in large aggregates several hundreds of μm in size. These aggregates settle out in the near-field and during transport, and are not found in the far-field plume. In the far-field plume where Mn oxides are not newly formed, pMn in the SSF is oxidized, but their Mn(III) fractions are smaller than in the near-field pMn. Unlike the SSF, the far-field plume LSF pMn is dominated by reduced Mn, implying very slow aggregation of pMn in the far-field plume. The different characteristics of pMn between the near-field and far-field plumes affect its scavenging of other trace elements. In the near-field plume, Co, Mo, 231 Pa are associated with pMn, but not in the far-field plume. 231 Pa is adsorbed to pFe rather than pMn in the far-field plume, and Pb is adsorbed to pFe in the entire plume. The result shows that freshly-formed Mn oxides in the near-field plume have higher scavenging capacity than the far-field plume pMn. Our findings suggest that the mineralogical age of Mn oxides may be an important parameter that controls the scavenging of many other trace elements and isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

RELAP5-3D validation studies based on the High Temperature Test facility

In the spring and summer of 2019, experiments were conducted at the High Temperature Test Facility (HTTF) that form the basis of an upcoming high-temperature gas-cooled reactor (HTGR) thermal hydraulics (T/H) benchmark. HTTF is an integral effects test facility for HTGR T/H modeling validation. This paper presents RELAP5-3D models of two of those experiments: PG-27, a pressurized conduction cooldown (PCC); and PG-29, a depressurized conduction cooldown (DCC). These models used the RELAP5-3D model of HTTF originally developed by Paul Bayless as a starting point. The sensitivity analysis and uncertainty quantification code, RAVEN was used to perform calibration studies for the steady-state portion of PG-27. Here we developed four PG-27 calibrations based on steady-state conditions. These calibrations all used an effective thermal conductivity equal to 36 % of the measured thermal conductivity, but they differed with respect to the frictional pressure drops and radial conduction models. These models all captured the trends in steady-state temperature distributions and transient temperature behavior well. All four calibrations show room for improvement in predicting the transient temperature rise. The smallest error in temperature rise during the transient was a 21 % underprediction, and the largest was a 48 % underprediction. The errors in transient temperature rise are largely a result of a mismatch in power density between the RELAP5-3D model and the experiment due to the location of active heater rods along the boundary between heat structures in the model. The best of these calibrations was applied to PG-29 to model the DCC. Once again, temperatures during the transient were underpredicted but trends in temperature were captured. The RELAP5-3D model captured trends in the data but could not reproduce measured temperatures exactly. This result is not attributed to deficiencies in the experimental data or to RELAP5–3D itself. Rather, this result likely arises due to the some of the assumptions and decisions made when the RELAP5-3D model was first developed, prior to the execution of HTTF experiments. An agreement in prediction of temperature trends but challenges reproducing HTTF temperatures within measurement uncertainty is consistent with previous analyses of HTTF in the literature. Future RELAP5-3D validation activities centered around HTTF may be able to provide greater insight into the code’s capabilities for HTGR modeling with a more finely nodalized model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

The Intermetallic Reactivity Database: Compiling Chemical Pressure and Electronic Metrics toward Materials Design and Discovery

Here, the advent of high-throughput Density Functional Theory (DFT) calculations has supported the creation of large databases containing the quantitative output necessary for constructing theoretical phase diagrams and predicting physical properties. In this Article, we present a complementary resource, the Intermetallic Reactivity Database (IRD), focused on the chemical bonding features of solid-state structures and indicators of potential structural transformations. Each IRD entry augments common features, such as band structures and density of states (DOS) distributions, with chemically motivated information including DFT-Chemical Pressure (CP) schemes and visualizable representations of the atomic charges. Together, these data types enable the rationalization and prediction of potential structural phenomena encountered in intermetallic chemistry, as we illustrate with four examples: the origins of the Y 2 Ni 2 Mg structure in terms of CP features of its parent structures, the anticipation of intergrowth phases from the net atomic CPs collected in Al-containing binary phases, the correlation between trends in the CP schemes of CaCu 5 -type phases and experimentally observed structural variations, and finally, the development of theoretical methodology with the testing of a streamlined method generating DFT-CP schemes. Altogether, these examples highlight how the IRD supports the creation of models of structural chemistry that extend beyond the bounds of its entries.

36 MATERIALS SCIENCE↗

DOE OSTI2021

PISCES-RF: a liquid-cooled high-power steady-state helicon plasma device

Radio-frequency (RF) driven helicon plasma sources can produce relatively high-density plasmas (n > 1019 m -3 ) at relatively moderate powers (<2 kW) in argon. However, to produce similar high-density plasmas for fusion relevant gases such as hydrogen (H), deuterium (D) and helium (He), much higher RF powers are needed. For very high RF powers, thermal issues of the RF-transparent dielectric window, used in the RF source design, limit the plasma operation timescales. To mitigate this constraint, we have designed, built and tested a novel helicon plasma source assembly with a fully liquid-cooled RF-transparent window which allows steady state operations at high power (up to 20 kW) and successfully produces high-density plasma with both argon and H. Deionized (DI) water, flowing between two concentric dielectric RF windows, is used as the coolant. We show that a full azimuthal blanket of DI water does not prevent high-density plasma production. From calorimetry on the DI water, we measure the net heat removed by the coolant at steady state conditions. Using infra-red imaging, we calculate the constant plasma heat deposition and measure the final steady state temperature distribution patterns on the inner surface of the ceramic layer. The heat deposition pattern follows the helical shape of the antenna. We also show the consistency between the heat absorbed by the DI water, as measured by calorimetry, and the total heat due to the combined effect of the plasma heating and the absorbed RF. These results are being used to answer critical engineering questions for the 200 kW RF device materials plasma exposure experiment being designed at the Oak Ridge National Laboratory as a next generation plasma material interaction device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Quarkyonic mean field theory

We discuss mean field theory of quarkyonic matter at zero temperature. We treat the nucleons with contact interactions in mean field approximation, discussing both vector and scalar mean field interactions. We treat the quarks without mean field vector interactions, but allow mass terms to be generated consistently from a scalar mean field consistent with the additive quark model for quark masses. Quarkyonic matter is composed of a shell of nucleons that under-occupy the total available phase space associated with the underlying quark degrees of freedom. Here, the fully occupied Fermi sphere beneath this shell of nucleons at high densities is thought of as quarks, but when this fully occupied distribution of states first appears, although the phase space is filled, the matter is at low density. For the transition between this low density and high density saturated matter, we advocate a dual description of the fully filled Fermi sea in terms of hadrons, and make a phenomenological hypothesis for the equation of state of this matter. We then proceed to an example where the mean field interactions are all vector and only associated with the nucleons, ignoring the effects of mass change associated with the scalar interactions. Except for the effects of Pauli blocking, the nucleons and quarks do not interact. To get a reasonable transition to quarkyonic matter the interaction of the quarks among themselves are assumed to be nonperturbative, and a simple phenomenological relation between quark Fermi energy and density is introduced.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Production and discovery of neutron-rich isotopes by fragmentation of 198 Pt

Production cross sections were measured for fragments produced by an 85 MeV/u 198 Pt beam incident on a beryllium target. Event-by-event particle identification of A, Z, and q for the reaction products was performed by employing energy loss, time-of-flight, magnetic rigidity, and total kinetic energy measurements. Over 70 nuclei in the Hf-Pt region were identified, including three isotopes first observed in this work: 191,192 Hf and 189 Lu. Due to the existence of multiple charge states between H-like and C-like ions, a new analysis method was introduced, incorporating Monte Carlo calculations of charge state fractions for a given charge state of the projectile residue just after the reaction. For the first time, charge-state probability distribution functions after the reaction have been deduced from experimental data. Furthermore, this study provides insight into how to produce key nuclides near N = 126 and the ability of a fragmentation residue to retain electrons from the primary beam.

190 ≤ A ≤ 219↗

DOE OSTI2024

Uncertainty quantification in the machine-learning inference from neutron star probability distribution to the equation of state

Not provided.

Astronomy & Astrophysics↗

DOE OSTI2024

Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Here, this study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4 g/cm 3 . As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

QCD Predictions for Meson Electromagnetic Form Factors at High Momenta: Testing Factorization in Exclusive Processes

We report the first lattice QCD computation of pion and kaon electromagnetic form factors, 𝐹 𝑀⁡ (𝑄 2 ), at large momentum transfer up to 10 and 28 GeV 2 , respectively. Utilizing physical masses and two fine lattices, we achieve good agreement with JLab experimental results at 𝑄 2 ≲ 4 GeV 2 . For 𝑄 2 ≳ 4 GeV 2 , our results provide ab initio QCD benchmarks for the forthcoming experiments at JLab 12 GeV and future electron-ion colliders. We also test the QCD collinear factorization framework utilizing our high-𝑄 2 form factors at next-to-next-to-leading order in perturbation theory, which relates the form factors to the leading Fock-state meson distribution amplitudes. Comparisons with independent lattice QCD calculations using the same framework demonstrate, within estimated uncertainties, the universality of these nonperturbative quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗