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986 records · Page 14

Numerical-heating effects in atmospheric pressure streamer discharges simulated with a PIC code

Artificial heating in plasma simulations is a well-known phenomenon which occurs when, among other things, the Debye length is poorly resolved by the simulation mesh. Here, in this work, the degree to which numerical-heating occurs during a simulation of a nanosecond atmospheric pressure streamer discharge is examined. The streamer is simulated using a two-dimensional finite-element, particle-in-cell code Empire, which uses direct simulation Monte Carlo for binary particle interactions. Initially, an estimate of the numerical-heating rate applied to Empire is performed using a simple plasma model. Second, a positive atmospheric pressure streamer discharge simulation is performed to study the effects of numerical heating on plasma density, electron temperature, and streamer velocity. The nominal Debye length is approximately 1 μm and the amount of numerical heating introduced in the simulation is varied by using mesh sizes ranging from 2 μm to 20 μm. A measurable numerical heating quantity is proposed that can be used to estimate the appropriate element size and quantify the numerical-heating that can be expected over the simulation time for an atmospheric pressure streamer. In conclusion while Δx/λ D violations can be an issue it is not likely to be an issue with streamer discharges that are temporally short and occur in environments where collision frequencies are high. This result validates the rationale of grid size choices for a large amount of previously published works where Δx/λ D violation was not clearly addressed. Primary finding of this work is that numerical heating is of minor concern for plasma simulations where electron–neutral collisions are numerous such that multiple collisions can occur within a single plasma period.

Nikic, Dejan [University of New Mexico, Albuquerqu

Mild-Annealed Molecular Layer Deposition (MLD) Tincone Thin Film as Photoelectrochemically Stable and Efficient Electron Transport Layer for Si Photocathodes

Metalcone thin films, composed of inorganic–organic hybrids, are synthesized using molecular layer deposition (MLD) through reactions between organometallic precursors (e.g., Sn, Al, and Ti) and organic reactants (e.g., ethylene glycol and glycerol). Despite their unique properties, metalcones exhibit significant vulnerability to water due to their organic components, limiting their potential in electrochemical applications. This study focuses on enhancing the photoelectrochemical stability of tincone thin films in aqueous electrolyte while preserving their hybrid characteristics through mild annealing in air at 250 °C. As-deposited and vacuum-annealed tincone thin films exhibited significant degradation under these conditions, while high-temperature-annealed (500 °C) tincone thin films offered improved stability with a significant decline in charge transfer efficiency. In contrast, mild annealing in air maintained the C–O bond at half level and improved the stability and charge transport without compromising the unique characteristics of tincone. This was confirmed by ellipsometry, X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectroscopy (FTIR). Mild-annealed tincone deposited on a lightly doped p-type silicon (p-Si) photocathode produced a 20-fold increase in CO volume compared to high-temperature annealed tincone in a CO 2 -saturated potassium bicarbonate (KHCO 3 ) electrolyte with dispersed graphene oxide–cobalt phthalocyanine (GO-CoPc) under 1 sun illumination at 0.9 V vs reversible hydrogen electrode (RHE), while maintaining the faradaic efficiency for CO and H 2 . These results suggest that mild-annealed tincone thin films hold significant potential as protective charge transport layers on silicon photocathodes for the aqueous CO 2 reduction reaction (CO 2 RR).

Annealing (metallurgy)

A Full-Induction Magnetohydrodynamics Solver for Liquid Metal Fusion Blankets in Vertex-CFD

Multiphysics modeling of liquid metal fusion blankets, which produce tritium and convert energy of neutrons created via fusion reactions into heat, is crucial for predicting performance, ensuring structural integrity, and optimizing energy production. While traditional blanket modeling of liquid metal flows during normal steady operating conditions commonly employs the inductionless approximation of the magnetohydrodynamics (MHD) equations, transient scenarios, when the plasma-confining magnetic field varies on millisecond time scales, require a full-induction MHD approach that dynamically evolves the magnetic field via the time-dependent induction equation. This paper presents the formulation, implementation, and initial verification of a full-induction MHD solver integrated within the open-source Vertex-CFD framework, which aims to achieve tight multiphysics coupling, a flexible software design enabling easy extension and addition of physics models, and performance portability across computing platforms. The solver utilizes finite element spatial discretization, implicit Runge–Kutta time integration, and an inexact Newton method to solve the resulting discrete nonlinear system, leveraging Trilinos packages for efficient computation. Verification against selected benchmark problems demonstrates accuracy and robustness of the solver. Furthermore, when the solver is applied to an idealized blanket model in 2.5D and full 3D, results obtained with Vertex-CFD are in good agreement with recently published quasi-2D simulations. These findings establish a computational foundation for future simulations of transient MHD phenomena in liquid metal blankets with Vertex-CFD, and open avenues for future extensions and performance optimizations.

Endeve, Eirik [ORNL] (ORCID:0000000312519507)

Observing low-altitude features in ozone concentrations in a shoreline environment via uncrewed aerial systems

Abstract. Ozone is a pollutant formed in the atmosphere by photochemical processes involving nitrogen oxides (NOx) and volatile organic compounds (VOCs) when exposed to sunlight. Tropospheric boundary layer ozone is regularly measured at ground stations and sampled infrequently through balloon, lidar, and crewed aircraft platforms, which have demonstrated characteristic patterns with altitude. Here, to better resolve vertical profiles of ozone within the atmospheric boundary layer, we developed and evaluated an uncrewed aircraft system (UAS) platform for measuring ozone and meteorological parameters of temperature, pressure, and humidity. To evaluate this approach, a UAS was flown with a portable ozone monitor and a meteorological temperature and humidity sensor to compare to tall tower measurements in northern Wisconsin. In June 2020, as a part of the WiscoDISCO20 campaign, a DJI M600 hexacopter UAS was flown with the same sensors to measure Lake Michigan shoreline ozone concentrations. This latter UAS experiment revealed a low-altitude structure in ozone concentrations in a shoreline environment showing the highest ozone at altitudes from 20–100 m a.g.l. These first such measurements of low-altitude ozone via a UAS in the Great Lakes region revealed a very shallow layer of ozone-rich air lying above the surface.

Meteorology & Atmospheric Sciences

High Pressure Synthesis of Ultrasmall Nanodiamonds with Nitrogen Vacancy Centers

C–H terminated nanometer scale diamonds ( d = 1 to 15 nm) are synthesized from 1-fluoroadamantane at high pressure (6–8 GPa) and high temperature (500–1500 °C) in a multianvil press. High resolution transmission electron microscopy, X-ray diffraction, Raman, diffuse reflectance Fourier transform infrared, and X-ray absorption spectroscopies demonstrate the excellent crystallinity and atomically flat C–H terminated surfaces of nanodiamonds with (111) and (110) facets. The importance of hydrogen to the synthesis of nanodiamond and its faceting is discussed. Following vacancy generation, annealing and oxidation of the nanodiamonds, optically detected magnetic resonance and electron spin resonance coherence times ( T 2 = 0.9 and 2.1 μs) of nitrogen vacancy (NV) centers are measured. Finally, the obtained T 2 values are equivalent to the shallow NV centers (depth <10 nm) in bulk diamond crystals and larger nanocrystals prepared by mechanical milling.

36 MATERIALS SCIENCE

Oxidation Chemistry of Bicarbonate and Peroxybicarbonate: Implications for Carbonate Management in Energy Storage

Carbonate formation presents a major challenge to energy storage applications based on low-temperature CO 2 electrolysis and recyclable metal–air batteries. While direct electrochemical oxidation of (bi)carbonate represents a straightforward route for carbonate management, knowledge of the feasibility and mechanisms of direct oxidation is presently lacking. Herein, we report the isolation and characterization of the bis(triphenylphosphine)iminium salts of bicarbonate and peroxybicarbonate, thus enabling the examination of their oxidation chemistry. Infrared spectroelectrochemistry combined with time-resolved infrared spectroscopy reveals that the photoinduced oxidation of HCO 3 – by an Ir(III) photoreagent results in the generation of the short-lived bicarbonate radical in less than 50 ns. The highly acidic bicarbonate radical undergoes proton transfer with HCO 3 – to furnish the carbonate radical anion and H 2 CO 3 , leading to the eventual release of CO 2 and H 2 O, thus accounting for the appearance of H 2 O and CO 2 in both electrochemical and photochemical oxidation experiments. Here, the back reaction of the carbonate radical subsequently oxidizes the Ir(II) photoreagent, leading to carbonate. In the absence of this back reaction, dimerization of the carbonate radical provides entry into peroxybicarbonate, which we show undergoes facile oxidation to O 2 and CO 2 . Together, the results reported identify tangible pathways for the design of catalysts for the management of carbonate in energy storage applications.

25 ENERGY STORAGE

Modeling a generic TRISO-fueled heat pipe microreactor using SCALE: Depletion, transportation criticality, and shielding

This paper demonstrates the applicability of the SCALE code system to tristructural-isotropic (TRISO)-fueled heat pipe microreactors through depletion, transportation criticality, and shielding analyses of a generic reference design. The study conducted supports US Nuclear Regulatory Commission code readiness efforts for advanced non–light-water reactor technologies and is intended as a code capability demonstration rather than as an optimization of a specific microreactor design. The modeled reactor employs high-assay low-enriched uranium (HALEU) uranium oxycarbide (UCO) TRISO fuel and beryllium oxide (BeO) reflectors and operates at 7.5 MWth with a nominal lifetime of about 3 effective full power years. Representative cases for fresh and irradiated cores were selected to exercise SCALE methods relevant to reactor operation and post-irradiation transport. The discharged-core decay heat is approximately 6% of operating power immediately after shutdown. Transportation criticality calculations show that internal water ingress is the dominant reactivity effect, with fully flooded fresh core and irradiated core configurations remain above the subcriticality criterion, even with the available control mechanisms. Shielding calculations for a simplified transportation package indicate that normal-condition dose rates are governed mainly by shielding thickness and cooling time, whereas the breached hypothetical accident case is governed primarily by cooling time. Overall, the study shows that SCALE supports depletion, transportation criticality, and shielding evaluations efficiently for TRISO-fueled heat pipe microreactors within a single code system.

Criticality

Framework of compressive sensing and data compression for 4D-STEM

Four-dimensional Scanning Transmission Electron Microscopy (4D-STEM) is a powerful technique for high-resolution and high-precision materials characterization at multiple length scales, including the characterization of beam-sensitive materials. However, the field of view of 4D-STEM is relatively small, which in absence of live processing is limited by the data size required for storage. Furthermore, the rectilinear scan approach currently employed in 4D-STEM places a resolution- and signal-dependent dose limit for the study of beam sensitive materials. Improving 4D-STEM data and dose efficiency, by keeping the data size manageable while limiting the amount of electron dose, is thus critical for broader applications. Here we introduce a general method for reconstructing 4D-STEM data with subsampling in both real and reciprocal spaces at high fidelity. The approach is first tested on the subsampled datasets created from a full 4D-STEM dataset, and then demonstrated experimentally using random scan in real-space. The same reconstruction algorithm can also be used for compression of 4D-STEM datasets, leading to a large reduction (100 times or more) in data size, while retaining the fine features of 4D-STEM imaging, for crystalline samples.

4D-STEM

Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl

Spin-gapless semiconductor (SGS) is a new class of material that has been studied recently for potential applications in spintronics. This material behaves as an insulator for one spin channel, and as a gapless semiconductor for the opposite spin. In this work, we present results of a computational study of two quaternary Heusler alloys, MnCrNbAl and MnCrTaAl that have been recently reported to exhibit spin-gapless semiconducting electronic structure. In particular, using density functional calculations we analyze the effect of external pressure on electronic and magnetic properties of these compounds. It is shown that while these two alloys exhibit nearly SGS behavior at optimal lattice constants and at negative pressure (expansion), they are half-metals at equilibrium, and magnetic semiconductors at larger lattice constant. At the same time, reduction of the unit cell volume has a detrimental effect on electronic properties of these materials, by modifying the exchange splitting of their electronic structure and ultimately destroying their half-metallic/semiconducting behavior. Thus, our results indicate that both MnCrNbAl and MnCrTaAl may be attractive for practical device applications in spin-based electronics, but a potential compression of the unit cell volume (e.g. in thin-film applications) should be avoided.

Materials Science

Adaptation of virtual synchronous generators to dynamic conditions in power grids

Virtual synchronous generators (VSGs) are widely adopted as grid-forming controls for inverter-based resources. However, when grid conditions vary significantly as characterized by changes in short-circuit ratio (SCR) and the reactance-to-resistance (X/R) ratio, fixed-gain designs and the commonly used P–Q decoupling assumption can become inaccurate. Such conditions can degrade transient power performance, leading to oscillations, prolonged settling, and overshoot, particularly in stiff-grid operating points. This paper quantifies how grid strength and impedance-dependent coupling affect the active–reactive power dynamics of a conventional VSG over a broad range of SCR and X/R values. An adaptive VSG tuning framework is then developed by combining (i) a coupling-explicit, impedance-parameterized state-space model to enable systematic controller synthesis, (ii) a full-state-feedback law designed via pole placement to meet prescribed damping and settling-time specifications, and (iii) a physics-informed neural network (PINN)–based online grid-impedance estimator that updates controller gains in real time as grid conditions vary. Offline simulations in MATLAB/Simulink and real-time validation on an OPAL-RT platform show that the proposed method preserves consistent damping and settling behavior with reduced overshoot across wide SCR and X/R ranges, compared with fixed-gain VSG baselines.

Adaptive control

Cave-based chronology of valley incision in the glaciated Northern Carpathians

While glaciers leave a mark on mountain landscapes, the importance of glacial erosion in mountains at a global scale remains insufficiently constrained despite over a century of research aimed at quantifying the rates and magnitudes of such erosion. Measuring rates of landscape change across the Quaternary in repeatedly glaciated mountain landscapes requires the ability to accurately partition the relative role of glacial versus fluvial processes in forming relief; however, the modification of landforms by surface erosion hinders quantification of process rates over the last few million years. This study presents 32 paired 26 Al and 10 Be cosmogenic nuclide burial ages from allochthonous, quartz-bearing sediment deposited within a paleophreatic karst system in the northern Carpathians. These data quantify Pliocene-to-present timing of valley incision and karst system reactivation, as well as erosion rates over time. Post-burial, muon production-correction yields 24 fully resolved ages, six minimum ages, and two unresolvable ages. Burial ages are interpreted to document the tempo of valley incision via phreatic passage formation and reveal that ∼80% of current valley relief (∼700 m) had developed by approximately 1.6 Ma. Paleoerosion rates derived from this dataset suggest little change in the processes generating sediment washed into the karst networks since the Pliocene. These results suggest that river incision dominated relief creation in Carpathian valleys that bear the imprint of glaciation. Our findings suggest the importance of investigating other mid-latitude mountainous regions worldwide to determine if they have similar erosion and topographic histories.

Carpathians

Advanced Model Development for Large Eddy Simulation of Oxy-Combustion and Supercritical Carbon Dioxide Power Cycles

A joint experimental and numerical study is performed to observe the characteristics of a supercritical carbon dioxide turbulent mixing layer in the presence of strong nonlinearities in the thermodynamic and transport properties. A bespoke experimental setup is designed and employed for this purpose and provides insight into macroscopic mixing behavior. The mixing is experimentally observed using two techniques: shadowgraphy and spontaneous Raman scattering. Qualitative and quantitative intensity fields obtained via these techniques yield instantaneous and mean density data. Spanwise temperature data is also collected using analogue resistance temperature detectors. These measurements are used to quantify the level of mixed material within the field. The experimental data are supplemented by a companion high-fidelity numerical study. The numerical results are obtained through fully resolved, three-dimensional direct numerical simulation. The numerical dataset permits observation of the near-field mixing characteristics, which are difficult to measure experimentally due to the rapid dynamics and sharp thermophysical gradients in this area. Qualitative field visualizations are presented, followed by quantitative mixed material results and observations regarding thermodynamic property trends at select locations within the field. One-dimensional spectra of the turbulent kinetic energy and solenoidal dissipation are provided to observe the spectral characteristics of the flow. Reynolds stress anisotropy is analyzed graphically through anisotropy invariance maps (Lumley triangles). The mixing quantification, spectral data and anisotropy analysis of a flow at these thermodynamic conditions represent the main outcomes of the work.

20 FOSSIL-FUELED POWER PLANTS

Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity

Abstract Understanding the lattice dynamics and heat transport physics in the lead-free halide double perovskites remains an outstanding challenge due to their lattice dynamical instability and strong anharmonicity. In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs 2 AgBiBr 6 from first principles. We combine self-consistent phonon calculations with bubble diagram correction and a unified theory of lattice thermal transport that considers both the particle-like phonon propagation and wave-like tunnelling of phonons. An ultra-low thermal conductivity at room temperature (~0.21 Wm −1 K −1 ) is predicted with weak temperature dependence( ~ T −0.34 ), in sharp contrast to the conventional ~T −1 dependence. Particularly, the vibrational properties of Cs 2 AgBiBr 6 are featured by strong anharmonicity and wave-like tunnelling of phonons. Anharmonic phonon renormalization from both the cubic and quartic anharmonicities are found essential in precisely predicting the phase transition temperature in Cs 2 AgBiBr 6 while the negative phonon energy shifts induced by cubic anharmonicity has a significant influence on particle-like phonon propagation. Further, the contribution of the wave-like tunnelling to the total thermal conductivity surpasses that of the particle-like propagation above around 310 K, indicating the breakdown of the phonon gas picture conventionally used in the Peierls-Boltzmann Transport Equation. Importantly, further including four-phonon scatterings is required in achieving the dominance of wave-like tunnelling, as compared to the dominant particle-like propagation channel when considering only three-phonon scatterings. Our work highlights the importance of lattice anharmonicity and wave-like tunnelling of phonons in the thermal transport in lead-free halide double perovskites.

Chemistry

Heliostat sizing methodology for concentrating solar thermal industrial process heat projects

This study presents a method to obtain a heliostat size that minimizes the levelized cost of heat (LCOH) of a heliostat-based concentrating solar thermal system for applications of solar heating for industrial processes at operating temperatures from 565 to 1550°C. The method extends prior work by embedding a routine for system design that obtains near-optimal subsystem sizes, increasing the fidelity of drive cost functions, and adding an optical performance model to supplement the previously developed cost models, which we update to reflect current pricing trends. An illustrative business case is developed for Daggett, California, targeting specified annual thermal energy outputs of 50 to 400 GWh th . Optical performance is modeled using verified estimates from the literature. A surrogate heliostat cost model, derived from commercial heliostat designs and scaled for production volume, installation, and operations and maintenance costs, is used to develop cost functions. Results show that heliostat size strongly affects the LCOH, producing a characteristic U-shaped trend with a robust near-optimal window of 7-20 m 2 ; the heliostat size producing the lowest project cost in our study grows slightly as the project size increases, and is reduced as the operating temperature increases. The findings in this study are consistent with the general trend of smaller heliostats being deployed at existing projects for high-temperature industrial process heat and reflect the significant reduction in power electronics and other per-heliostat costs. The methodology we propose is general and can be tailored to revised cost curves as the technology continues to evolve.

14 SOLAR ENERGY

A Novel Protection Scheme for Unbalanced Faults in Inverter Dominated Networks: A Computationally Efficient Algorithm for Entry-Level Relays

Microgrids are now a common practice in distribution systems to increase resilience and reliability. However, microgrid protection remains a critical challenge, considering its requirement to operate in both grid connected and islanded, and the variability in fault characteristics under each mode of operation. This paper presents unbalanced power (S unb ) based fault detection algorithm, which considers local voltage and current unbalances to determine faults in the system. S unb is a computationally efficient fault detection algorithm that is suitable for implementation in the programmable logic of entry level protective relays. In addition, the difference in current and voltage unbalance (D n ) is used to determine the fault type. The proposed method demonstrates high sensitivity and selectivity for line-to-ground (LG), line-to-line (LL), and double line-to-ground (LLG) faults, representing the most common faults in distribution systems. It also allows relay coordination with upstream and downstream protection devices in both island and grid connected operation, while preserving grading margins. The same pickup and time multiplier settings of a particular relay for both modes of operation eliminates the need for adaptive settings, which rely on communication networks. Validation was performed with a hardware-in-the-loop (HIL) setup using Typhoon HIL real time simulator interfaced with three entry-level, SEL 751 relays. Results confirmed the algorithm’s ability to discriminate fault conditions, and determine the fault type under both operating modes, maintain fast detection times, and ensure proper protection coordination.

fault classification

Flash Heating of a Hollow Rod to Determine Thermal Properties

In a nuclear reactor, prolonged exposure to high neutron flux levels can change material properties of reactor components. Due to the danger posed to personnel by highly radioactive components such as spent fuel, noncontact methods must be used to determine these properties. The objective of the current research is to test the viability of using a flash-heating method to determine the thermal diffusivity of a silicon carbide (SiC) tube, which could be used as cladding for a nuclear fuel rod. The flash-heating experiment was conducted at Oak Ridge National Laboratory and temperature results were analyzed as a two-Dimensional cross section which assumed axial symmetry. The model was fitted iteratively to the temperature measurements using nonlinear regression which required values for thermal diffusivity, Biot number and a term to determine the magnitude of the heat absorbed by the flash. The method could be expanded in the future to estimate the thermal diffusivity of spent nuclear fuel rods in an effort to increase the certainty of new reactor designs using precise thermal properties throughout the core life. A statistical analysis of the results of this work is provided as part of the analysis.

McMasters, Robert L [Virginia Military Institute,

October 2025 Semiannual Composite Salt Waste Processing Facility Decontaminated Salt Solution Toxicity Characteristic Leaching Procedure Results

The aqueous waste from the Salt Waste Processing Facility is sampled semiannually for transfers to the Saltstone Disposal Facility. Salt solution is treated at the Saltstone Production Facility and disposed of in the Saltstone Disposal Facility. Per request of customer, X-TTR-Z-00027, Revision 0, one Saltstone Processing Facility Decontaminated Salt Solution and Z area premix material for the October 2025 semiannual Toxicity Characteristic Leaching Procedure sample. The sample contained 60:40 (by weight) of slag and fly ash (referred to as the “Cement-Free grout sample”). Results from the technical report support Task 2: ‘Grout Leaching Analyses’ of the Task Technical Request prepared by Savannah River Mission Completion. At 51 days cured, the Saltstone sample was collected and shipped to a certified laboratory for analysis using the Toxicity Characteristic Leaching Procedure. The October 2025 Semiannual Cement-Free grout sample met 61 79.268.48 requirements for a non-hazardous waste form with respect to the Resource Conservation and Recovery Act metals and Underlying Hazardous Constituents and met the Saltstone Production Facility Waste Acceptance Criteria that was in effect at the time of the sample collection at the Salt Waste Processing Facility.

Hsieh, Madison [Savannah River National Laboratory

NOx mediated formation of ε – UO 3 during thermal decomposition of uranyl nitrate hexahydrate under static air conditions

The thermal decomposition of uranyl nitrate hexahydrate in air at temperatures of 650 – 800 °C is expected to yield α – U 3 O 8 through intermediate UO 3 phases. Here, n this study, Raman spectroscopy complimented by powder X-ray diffraction revealed the unexpected formation of ε – UO 3 as an accompanying phase during thermal decomposition of UNH at 700 °C under static air conditions. Experiments demonstrated that ε – UO 3 does not form during the initial ramp up stage nor during the high temperature heating period; but instead forms during the cooling stage between 250 – 400 °C. Additional experiments revealed that UNH initially decomposes through an amorphous UO 3 intermediate prior to α – U 3 O 8 formation. Attempts to bypass the U 3 O 8 precursor in the formation of ε – UO 3 were unsuccessful, supporting the necessity of U 3 O 8 (α – U 3 O 8 in this study) in the formation of ε – UO 3 . The observed phase evolution is proposed to result from the NOx species generated during UNH thermal decomposition, which create localized oxidizing conditions within the furnace under static air conditions. Furthermore, a predominantly phase pure ε – UO 3 was synthesized under static air conditions through the addition of an extra plateau at 250 °C during the cooling step. These findings demonstrate the importance of gas-phase chemistry and cooling conditions in uranium oxide phase evolution and provide additional insight into ε – UO 3 formation pathways.

Epsilon uranium trioxide