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DOE OSTI2025

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Nitrogen-seeded divertor detachment in TCV L-mode plasmas

Most of the detachment experiments done to date on the tokamak à configuration variable (TCV), both in standard and alternative divertor geometries, focused on L-mode integrated core density ramps. In view of extending these studies to high-power, high-confinement regimes, where impurity seeding will be necessary for detachment, the properties of nitrogen seeded L-mode detachment in TCV are assessed here with the extensive set of edge and divertor diagnostics and similarities and differences with integrated core density ($\langle n_e \rangle$) ramp detachment experiments are elucidated. It is found that in high current, reversed field plasmas, detachment at the outer target is achieved with N 2 -seeding and density ramps, with target heat flux reductions of up to 90%, while the inner target only detaches with seeding. The Scrape-Off Layer radiation fraction reaches values of 60%–80% and in all situations, a stable radiator can form around the X-point. In this work, the most striking difference between seeding and density ramp is the behavior of the upstream quantities. During the $\langle n_e \rangle$-ramp, a broadening of the upstream density profile (density ‘shoulder’) occurs, concurrent with the outer target ion flux roll-over, while no such behavior occurs during nitrogen seeded detachment. Separatrix density, electron temperature and pressure also evolve strongly with increasing density, and are largely unaffected by the injection of nitrogen. Comparison of upstream and target pressures reveals that, in all cases, the outer target ion flux reduction coincides with the development of a parallel gradient of the total pressure. Common to all cases is also a reduction of energy confinement time with detachment, although this effect is weak for seeding at relatively high density. Studying the impact of the ∇B-drift direction in both nitrogen seeding and core density ramps reveals that drifts mainly affect the behavior at the inner strike point, highlighting the need to include them in edge transport simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Near- and far scrape-off layer transport studies in detached, small-ELM ASDEX Upgrade discharges by means of EMC3-EIRENE

We compare various diagnostics characterizing an ASDEX Upgrade upper single-null discharge to EMC3-EIRENE simulations now including volumetric recombination and main chamber plasma-wall interaction but not yet drifts. The discharge is in a small-ELM regime and is approaching detachment due to a density ramp and nitrogen seeding. Time/ELM averaged upstream density, electron and ion temperature measurements as well as downstream ion saturation current, electron temperature and power flux measurements match the simulation within the error bars before and after reaching detachment, qualifying the code for this regime. Although the Ion Cyclotron Resonance Heating (ICRH) antenna limiters are 35 mm away from the separatrix, i.e. ten times the typical near-SOL power fall-off length $\lambda^{near}_q\ =\ $3.8 mm, they receive power fluxes of several hundreds of kW exceeding the ones to the outer target in the detached phase and strongly contribute to the particle fueling. This is explained by a substantially larger far-SOL power fall-off length $\lambda^{far}_q\ =\ $25 mm possibly caused by the small ELMs in the detached phase and the occurrence of a density shoulder.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Post-puff SOL broadening on MAST-U under high-recycling conditions: evidence consistent with cross-field transport changes

Transient broadening of the scrape-off layer (SOL) density profile can modify main-chamber first-wall particle fluxes and divertor loading, yet its control parameters remain debated between divertor-regime transitions, neutral dynamics and changes in cross-field transport. We investigate fueling-driven SOL density-profile evolution and post-fueling relaxation on MAST-Upgrade (MAST-U) in ohmic L-mode, using two otherwise similar double-null Conventional Divertor discharges (I p = 450 kA, B T = 0.33 T) with identical 50 ms low-field side gas puffs; the only intentional difference is the puff start time. Upstream Thomson scattering shows that both discharges develop a transient far-SOL density profile modification, expressed as an increased SOL-width metric λ n e and a far-SOL enhancement consistent with a shoulder-like signature. In the earlier-puff case, the SOL-width metric remains elevated after puff termination and the post-puff decay time scales are systematically longer across the analysed radii. Outer-target Langmuir probes indicate high-recycling conditions during the analysed window (few-eV T e with radially peaked j sat,∥ and q ∥ profiles, without signatures of deep detachment). The outer-divertor collisionality proxy Λ div is elevated in both cases and does not discriminate between the different post-puff persistence. The target-integrated ion flux proxy ∫ J sat dA evolves nearly identically in both discharges when aligned to the puff start. Taken together, these observations suggest that the late/post-puff upstream SOL evolution is not set by parallel exhaust to the outer targetalone and is more consistent with upstream cross-field redistribution, with a possible role for plasma–neutral coupling and fueling geometry.

MAST-U↗

DOE OSTI2021

Impact of collisionality on turbulence in the edge of tokamak plasma using 3D global simulations

Collisionality is one of the key parameters in determining turbulent transport in the plasma edge, regulating phenomena such as 'shoulder formation', separation of scale lengths in the scrape-off layer (SOL), turbulence damping and zonal flow dynamics. Understanding its role is therefore of primary importance for future reactors like ITER. Getting reliable predictions and a better characterization of plasma flow properties when varying collisionality remains, however, a critical challenge for the simulations. This paper focuses on the impact of varying collisionality in a non-isothermal three-dimensional fluid model of the plasma edge. A high field side limited configuration encompassing open and closed magnetic field lines with parameters typical of a medium-sized tokamak is considered. The present model can consistently account for the variations of collisionality and its impact on both the parallel resistivity η ∥ and the ion and electron parallel thermal conductivities χ ∥e,i . Details on mean flow and turbulence properties are given. Changing collisionality leads to significant changes in the flow properties both on the mean and fluctuating quantities. In particular, lowering collisionality decreases the size of coherent structures, the fluctuation levels of turbulence, and steepens the density and temperature equilibrium profiles around the separatrix leading to a global reduction of the turbulent transport. The SOL width is observed to increase with collisionality, eventually resulting in the disappearance of the scale lengths separation between near and far SOL, consistently with previous experimental observations. At low collisionality, where the presence of narrow feature is well-established, a contribution of heat conduction increases up to compete with heat convection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Dependence of scrape-off layer profiles and turbulence on gas fuelling in high density H-mode regimes in TCV

A set of high density, highly shaped H-mode discharges has been performed in the TCV tokamak with the aim of assessing the effects of increasing divertor neutral recycling on the properties of upstream inter-ELM scrape-off layer (SOL) profiles and transport. An increase of divertor neutral pressure has been correlated with the evolution of separatrix properties and turbulence level. The latter has been quantified by means of the α t parameter introduced in (Eich 2020 Nucl. Fusion 60 056016), describing the contribution of resistive-interchange turbulence in the SOL relative to drift wave transport. The analysis reveals a general broadening of the upstream SOL profiles as α t increases, with the SOL power width measured by the vertical IR thermography system increasing significantly. In a similar way, the upstream density profile widens in the near SOL, whereas in the far SOL a density shoulder is observed to progressively form and increase in amplitude. This behaviour is associated with an enhancement of far SOL turbulent transport in the form of blob-filaments travelling radially faster across the far SOL and becoming bigger at higher α t . Finally, the detected filaments, evaluated from the fast reciprocating probe at the outer midplane, are determined to mostly belong to the resistive ballooning and resistive X-point regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

The effect of plasma shaping on high density H-mode SOL profiles and fluctuations in TCV

Abstract The impact of plasma shaping on the properties of high density H-mode scrape-off layer (SOL) profiles and transport at the outer midplane has been investigated on Tokamakà configuration variable. The experimental dataset has been acquired by evolving the upper triangularity while keeping the other parameters constant. The scan comprises δ u p values between 0.0 and 0.6, excluding negative triangularity scenarios. Within this study, a transition from type-I edge localised modes to the quasi-continuous exhaust regime takes place from low to high δ u p . The modification of the upstream SOL profiles has been assessed, in terms of separatrix quantities, within the α t turbulence control parameter theoretical framework (Eich et al 2020 Nucl. Fusion 60 056016). The target parallel heat load and the upstream near-SOL density profiles have been shown to broaden significantly for increasing α t . Correspondingly, in the far SOL a density shoulder formation is observed when moving from low to high δ u p . These behaviours have been correlated with an enhancement of the SOL fluctuation level, as registered by wall-mounted Langmuir probes as well as the thermal helium beam diagnostic. Specifically, both the background and the filamentary-induced fluctuating parts of the first wall ion saturation current signal are larger at higher δ u p , with filaments being ejected more frequently into the SOL. Comparison of two pulses at the extremes of the δ u p scan range, but with otherwise same input parameters, shows that the midplane neutral pressure does not change much during the H-mode phase of the discharge. This indicates that indirect effects of the change in geometry, linked to first wall recycling sources, should not play a significant role. The total core radiation increases at high δ u p , on account of a stronger plasma–wall interaction and resulting larger carbon impurity intake from the first wall. This is likely associated to the enhanced first wall fluctuations, as well as a smaller outer gap and the close-to-double-null magnetic topology at high shaping.

Stagni, A. (ORCID:0000000180841544)↗

DOE OSTI2025

SOLEDGE3X full vessel plasma boundary simulations of ITER non-active phase plasmas

The onset of detachment in the ITER machine is analyzed in this work through the help of 2D-axisymmetric boundary plasma simulations with the SOLEDGE3X-EIRENE code, which features a numerical domain for the plasma solver extending up to the first wall. The plasma boundary is computed in scenarios from the first non-active phase of ITER, in pure H and at 20 MW. This set of simulations is used in two aspects: first, to study the plasma detachment in the divertor, and second, the plasma conditions, fluxes, and beryllium erosion at the first wall. Here, the code results are also compared to those obtained with the well-established SOLPS-ITER code, which includes a plasma numerical domain only covering the main SOL. Results show an increase in the SOL width λ q with increasing density, and a detailed analysis is carried out, for the first time, on each of the different plasma-neutral interactions in the code’s physics model in EIRENE. The gross beryllium erosion rates of first wall panels are estimated from 2D simulations, with the aim of assessing their sensitivity to two parameters: the divertor density regime, and the presence of density shoulders in the far-SOL formed by enhanced perpendicular transport at this location. The erosion contributions from neutrals and ions are considered in each case, and the charge-exchange atoms fluxes and energy distributions are provided, highlighting the two atom populations (cold and charge-exchange).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

SN 2021foa: the bridge between SN IIn and Ibn

ABSTRACT We present the long-term photometric and spectroscopic analysis of a transitioning SN IIn/Ibn from –10.8 d to 150.7 d post V-band maximum. SN 2021foa shows prominent He i lines comparable in strength to the H $\alpha$ line around peak, placing SN 2021foa between the SN IIn and SN Ibn populations. The spectral comparison shows that it resembles the SN IIn population at pre-maximum, becomes intermediate between SNe IIn/Ibn, and at post-maximum matches with SN IIn 1996al. The photometric evolution shows a precursor at –50 d and a light curve shoulder around 17 d. The peak luminosity and colour evolution of SN 2021foa are consistent with most SNe IIn and Ibn in our comparison sample. SN 2021foa shows the unique case of an SN IIn where the narrow P-Cygni in H $\alpha$ becomes prominent at 7.2 d. The H $\alpha$ profile consists of a narrow (500–1200 km s$^{-1}$) component, intermediate width (3000–8000 km s$^{-1}$) and broad component in absorption. Temporal evolution of the H $\alpha$ profile favours a disc-like CSM geometry. Hydrodynamical modelling of the light curve well reproduces a two-component CSM structure with different densities ($\rho \propto$ r$^{-2}$–$\rho \propto$ r$^{-5}$), mass-loss rates (10$^{-3}$–10$^{-1}$ M$_{\odot }$ yr$^{-1}$) assuming a wind velocity of 1000 km s$^{-1}$ and having a CSM mass of 0.18 M$_{\odot }$. The overall evolution indicates that SN 2021foa most likely originated from an LBV star transitioning to a WR star with the mass-loss rate increasing in the period from 5 to 0.5 yr before the explosion or it could be due to a binary interaction.

Gangopadhyay, Anjasha (ORCID:0000000238845637)↗

DOE OSTI2022

In-plane and out-of-plane optical response of the nodal-line semimetals ZrGeS and ZrGeSe

Polarization-dependent reflectivity measurements were carried out over a broad frequency range on single-crystalline ZrGeSe and ZrGeS compounds, which are closely related to the prototype nodal-line semimetal ZrSiS. These measurements revealed the strongly anisotropic character of both ZrGeSe and ZrGeS, with a reduced plasma frequency for the out-of-plane direction E∥c as compared with the in-plane direction E ∥ ab. For E ∥ ab, the optical conductivity spectrum consists of two Drude terms followed by a shoulder or plateaulike behavior and a distinct U shape at higher energies, while for E ∥ c, one Drude term is followed by a peaklike behavior, and the U shape of the profile is less developed. Under external pressure, two prominent excitations appear in the out-of-plane optical conductivity spectrum of ZrGeSe, whose frequency position and oscillator strength show a weak anomaly at ~3 GPa. Overall, the pressure-induced changes in the profile of the E∥c conductivity spectrum are much enhanced >~3 GPa. We compare our results to those recently reported for ZrSiS in a quantitative manner.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Evolution of in-medium baryon-baryon scattering cross sections and stiffness of dense nuclear matter from Bayesian analyses of FOPI proton-flow excitation functions

Within a Bayesian statistical framework using a Gaussian process (GP) emulator for an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model simulator of heavy-ion reactions with momentum-independent Skyrme interactions, we infer from the proton directed and elliptical flow in mid-central Au + Au reactions, measured at beam energies from 150 to 1200 MeV/nucleon by the FOPI Collaboration, the posterior probability distribution functions (PDFs) of the in-medium baryon-baryon scattering cross section (BBSCS) modification factor 𝑋 (with respect to their free-space values) and the stiffness parameter 𝐾 of dense nuclear matter. Here, we find that the most probable value of 𝑋 evolves from around 0.7 to 1.0 as the beam energy 𝐸 beam /𝐴 increases. On the other hand, the posterior PDF⁡(𝐾) may have dual peaks having roughly the same height or extended shoulders at high 𝐾 values. More quantitatively, the posterior PDF⁡(𝐾) changes from having a major peak around 220 MeV, characterizing a soft EOS in the reaction at 𝐸 beam /𝐴 = 150 MeV, to one that peaks around 320 MeV, indicating a stiff EOS in the reactions at 𝐸 beam /𝐴 higher than about 600 MeV. The transition from soft to stiff happens in mid-central Au + Au reactions at beam energies around 250 MeV/nucleon in which 𝐾 = 220 MeV and 𝐾 = 320 MeV are approximately equally probable. Altogether, the FOPI proton-flow excitation function data indicate a gradual hardening of hot and dense nuclear matter as its density and temperature increase in reactions with higher beam energies.

nuclear matter↗

DOE OSTI2020

Gyrokinetic understanding of the edge pedestal transport driven by resonant magnetic perturbations in a realistic divertor geometry

Self-consistent simulations of neoclassical and electrostatic turbulent transport in a DIII-D H-mode edge plasma under resonant magnetic perturbations (RMPs) have been performed using the global total-f gyrokinetic particle-in-cell code XGC, in order to study density-pump out and electron heat confinement.The RMP field is imported from the extended magneto-hydrodynamics (MHD) code M3D-C1, taking into account the linear two-fluid plasma response.With both neoclassical and turbulence physics considered together, the XGC simulation reproduces two key features of experimentally observed edge transport under RMPs: increased radial particle transport in the pedestal region that is sufficient to account for the experimental pump-out rate, and suppression of the electron heat flux in the steepest part of the edge pedestal.In the simulation, the density fluctuation amplitude of modes moving in the electron diamagnetic direction increases due to interaction with RMPs in the pedestal shoulder and outward, while the electron temperature fluctuation amplitude decreases.

DIII-D↗

DOE OSTI2022

Streaked Sub-ps-resolution X-ray Line Shapes and Implications for Solid-density Plasma Dynamics

A high-resolution x-ray spectrometer was coupled with an ultrafast x-ray streak camera to produce time-resolved line shape spectra measured from hot, solid-density plasmas. A Bragg crystal was placed near a laser-produced plasma to maximize throughput; alignment tolerances were established by raytracing. The streak camera produced single-shot time-resolved spectra, heavily sloped due to photon time-of-flight differences, with sufficient reproducibility to accumulate photon statistics. The images are time-calibrated by the slope of streaked spectra and dewarped to generate spectra emitted at different times defined at the source. The streaked spectra demonstrate the evolution of spectral shoulders and other features on ps timescales, showing the feasibility of plasma parameter measurements on the rapid timescales necessary to study high-energy-density plasmas.

High-energy-density plasmas↗

DOE OSTI2023

First-Order Individual Gas Sensors as Next Generation Reliable Analytical Instruments

It is conventionally expected that the performance of existing gas sensors may degrade in the field compared to laboratory conditions because (i) a sensor may lose its accuracy in the presence of chemical interferences and (ii) variations of ambient conditions over time may induce sensor-response fluctuations (i.e., drift). Breaking this status quo in poor sensor performance requires understanding the origins of design principles of existing sensors and bringing new principles to sensor designs. Existing gas sensors are single-output (e.g., resistance, electrical current, light intensity, etc.) sensors, also known as zero-order sensors (Karl Booksh and Bruce R. Kowalski, Analytical Chemistry, DOI: 10.1021/ac00087a718). Any zero-order sensor is undesirably affected by variable chemical background and sensor drift that cannot be distinguished from the response to an analyte. To address these limitations, we are developing multivariable gas sensors with independent responses, which are first-order analytical instruments. Here, we demonstrate self-correction against drift in two types of first-order gas sensors that operate in different portions of the electromagnetic spectrum. Our radiofrequency sensors utilize dielectric excitation of semiconducting metal oxide materials on the shoulder of their dielectric relaxation peak and achieve self-correction of the baseline drift by operation at several frequencies. Our photonic sensors utilize nanostructured sensing materials inspired by Morpho butterflies and achieve self-correction of the baseline drift by operation at several wavelengths. These principles of self-correction for drift effects in first-order sensors open opportunities for diverse emerging monitoring applications that cannot afford frequent periodic maintenance that is typical of traditional analytical instruments.

Potyrailo, Radislav A.↗

DOE OSTI2022

Hip Abductor Strength Asymmetry: Relationship to Upper Extremity Injury in Professional Baseball Players

Background: Hip strength is an important factor for control of the lumbo-pelvic-hip complex. Deficits in hip strength may affect throwing performance and contribute to upper extremity injuries. Hypothesis: Deficits in hip abduction isometric strength would be greater in those who sustained an upper extremity injury and hip strength would predict injury incidence. Study Design: Prospective cohort study. Level of Evidence: Level 3. Methods: Minor League baseball players (n = 188, age = 21.5 ± 2.2 years; n = 98 pitchers; n = 90 position players) volunteered. Hip abduction isometric strength was assessed bilaterally with a handheld dynamometer in side-lying position, expressed as torque using leg length (N·m). Hip abduction strength asymmetry was represented by [(trail leg/lead leg) × 100]. Overuse or nontraumatic throwing arm injuries were prospectively tracked. Poisson regression models were used to estimate relative risk ratios associated with hip asymmetry; confounders, including history of prior overuse injury in the past year, were included. Results: Hip abduction asymmetry ranged from 0.05% to 57.5%. During the first 2 months of the season, 18 players (n = 12 pitchers) sustained an upper extremity injury. In pitchers, for every 5% increase in hip abduction asymmetry, there was a 1.24 increased risk of sustaining a shoulder or elbow injury. No relationship between hip abduction strength and injury was observed for position players. Conclusion: Hip abduction asymmetry in pitchers was related to subsequent upper extremity injuries. The observed risk ratio indicates that hip abduction asymmetry may contribute a significant but small increased risk of injury. Clinical Relevance: Hip abduction muscle deficits may affect pitching mechanics and increase arm stress. Addressing hip asymmetry deficits that exceed 5% may be beneficial in reducing upper extremity injury rates in pitchers.

Sport Sciences↗

DOE OSTI2021

Betty Perkins: A giant in nuclear weapons research Reports amassed after testing ban are vital to today’s work

Today’s nuclear weapons research builds upon the work of the past, often on the shoulders of the giants of nuclear document preservation in the absence of testing. One of these giants is weapons historian Betty Perkins. Before her retirement in 2016, Perkins held numerous roles at LANL, but she is best known for her pioneering work in the Weapons Program where she generated classified reports on nuclear weapons design and development. Over many years, she meticulously researched and recorded the histories of a number of critical efforts in Los Alamos’s nuclear weapons program, culminating in 13 reports comprising more than 7,200 pages.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2022

Final Status Report Confirming Completion of Mechanical Testing of HFIR Irradiated Nanocomposite Materials

This report provides a final status report on the in-cell mechanical testing of High Flux Isotope Reactor (HFIR)-irradiated nanodispersion-strengthened materials at the Irradiated Materials Examination and Testing (IMET) facility. All tension tests were performed at room temperature with a nominal strain rate of 0.018 mm/mm/min using shoulder-loading grip sets by following the standard testing procedure in ASTM E8/E8M. Round 1 (unirradiated) and round 2 (0.7 dpa) testing was completed in FY 2021. This report confirms completion of round 3 (1.4 dpa) and round 4 (2.1 dpa) tensile testing in FY 2022 with examples of test data collected on select sample conditions. Additionally, the report includes IDs of samples selected for shipment to Idaho National Laboratory (INL) for additional characterization.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Oppenheimer Study Center Solar Analysis

The thermal solar array on the roof of the Oppenheimer Study Center (03-0207) has been defunct and aging progressively worse for years. This study set out to investigate the current state of the abandoned solar array, its various connected systems, and the viability of replacing the array with modern PV panels. This will help offset the energy usage of the building and bring the building in line with upcoming LANL goals of electrification and net-zero emissions (Exec. Order 14057, Sec. 201-5). This study is intended to be a high level, over-the-shoulder, analysis of impact and feasibility, and shall not be considered as an approved design. Further detailed design and analysis will be necessary beyond the concept feasibility phase of this project.

14 SOLAR ENERGY↗