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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Analysis of an Arctic cold air outbreak during autumn and related air mass transformations forced by surface changes and advection in higher altitudes

During marine cold air outbreaks (MCAOs), cold and dry Arctic air masses are transported from the central Arctic southward across the closed sea ice and much warmer open oceans. They experience significant transformations including a rapid heating and moistening, often leading to cloud formation. While intense wintertime MCAOs have been analyzed widely, the air mass transformations during other seasons have been studied sparsely. We address this gap by investigating an MCAO case observed in September 2020. To study the transformation processes, we combine the fifth generation of atmospheric reanalyses of the global climate (ERA5), trajectory calculations, as well as shipborne and airborne measurements. In the central Arctic, observations acquired from aboard the research vessel (RV) Polarstern during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition characterized the initial state of the air mass over closed sea ice. Trajectories indicated the pathway the air mass took from RV Polarstern southward to the Fram Strait. For the first 24 h of the southbound drift, the air masses remained quasi-stationary. Then, still 15 h ahead of the marginal sea ice zone, differential advection across the boundary layer flow introduced humidity and clouds at higher altitudes between 1.5 and 2.5 km. ERA5-derived temperature and humidity tendencies indicated complex vertical interactions. Radiative cloud-top cooling, entrainment, and turbulence were significantly reduced in the lower and enhanced in the upper advected cloud layer. Eventually, the lower cloud deck dissipated. After this confluence of 2 different air masses, observations gathered by Polar 5 in Fram Strait as part of the MOSAiC Airborne observations in the Central Arctic campaign revealed cloudy, moist layers throughout the lowest 3.5 km and an increasing boundary layer height. Comparing the initial with the final state 48 h later, the largest net heating of +8 K was found close to the surface, yet the largest net moistening of +2.5 g kg -1 at an altitude of 1 km, as the initial profile was exceptionally dry here. We conclude that the observed air mass transformations were driven by the surface changes from sea ice to open ocean but additionally strongly impacted by the differential advection of clouds and moisture across the near-surface MCAO flow.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evaluation of the Rapid Refresh Numerical Weather Prediction Model over Arctic Alaska

Abstract Despite a need for accurate weather forecasts for societal and economic interests in the U.S. Arctic, thorough evaluations of operational numerical weather prediction in the region have been limited. In particular, the Rapid Refresh Model (RAP), which plays a key role in short-term forecasting and decision-making, has seen very limited assessment in northern Alaska, with most evaluation efforts focused on lower latitudes. In the present study, we verify forecasts from version 4 of the RAP against radiosonde, surface meteorological, and radiative flux observations from two Arctic sites on the northern Alaskan coastline, with a focus on boundary layer thermodynamic and dynamic biases, model representation of surface inversions, and cloud characteristics. We find persistent seasonal thermodynamic biases near the surface that vary with wind direction, and may be related to the RAP’s handling of sea ice and ocean interactions. These biases seem to have diminished in the latest version of the RAP (version 5), which includes refined handling of sea ice, among other improvements. In addition, we find that despite capturing boundary layer temperature profiles well overall, the RAP struggles to consistently represent strong, shallow surface inversions. Further, while the RAP seems to forecast the presence of clouds accurately in most cases, there are errors in the simulated characteristics of these clouds, which we hypothesize may be related to the RAP’s treatment of mixed-phase clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Continuous snow depth, ground interface temperature and shallow soil temperature measurements from 2021-10-1 to 2022-6-14, Seward Peninsula, Alaska

The dataset contains co-located snow depth, ground interface temperature, and shallow soil temperature measured at 98 discrete locations in a watershed located along the Nome-Teller road at mile marker 27 (referred to as T27), and at 53 discrete locations on a hillslope located along the Kougarok road at mile marker 64 (referred to as K64), in Seward Peninsula, Alaska. The dataset aims to understand the local heterogeneity of snow depth, snow temperature, and soil temperature dynamics and their interactions in a discontinuous permafrost region. The dataset is also valuable to train and evaluate machine learning and physical models to predict snow depth or the impact of snow depth on ground surface temperature. At each location, temperatures above and below the ground surface were measured by a pair of vertically deployed distributed temperature profiling probes designed based on Dafflon et al (2022). The probes have high precision temperature sensors spaced at 5 or 10 cm. The mean daily snow depth was estimated by identifying the pair of consecutive sensors with maximum drop of daily temperature high-frequency fluctuations. The ground interface temperature was measured by the sensor located 1-5 cm above the ground surface at 15-minute intervals. The shallow soil temperature was measured by the sensor located 1-5 cm below the ground surface at 15-minute intervals. The dataset includes a description of the probe locations in the "Probe_locations_*.csv" file and the 3 data files (Snow_depths_*.csv, Ground_interface_temperatures_*.csv, Shallow_soil_temperatures_*.csv). * is either T27 or K64, which are the two study sites. In each data file, each column corresponds to a measurement location. Metadata files include data descriptions (_dd.csv) for tabular data. All included files are listed and described in xxxx_flmd.csv. A more detailed description of data processing, along with an updated dataset incorporating multiple seasons and improved snow depth estimation is available at https://doi.org/10.15485/2480365 (Wang et al., 2025a, Wang et al., 2025b).The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Probabilistic Inference of Low-Surface-Brightness Galaxy Morphological Parameters Using Simulation-Based Inference

Low-surface-brightness galaxies (LSBGs) are diffuse, often dark-matter-dominated systems whose faintness makes their structural parameters difficult to measure reliably in wide-field imaging surveys. Robust parameter inference, including uncertainty quantification, is important for population studies and for comparisons with models of galaxy formation, as future surveys are expected to produce increasingly large samples of diffuse galaxies. In practice, LSBG profile modeling is sensitive to sky- background errors, masking choices, contaminating background sources, and the computational cost of obtaining posterior-level uncertainties for large samples. Motivated by these questions, we develop a simulation-based inference (SBI) framework for estimating posterior distributions of LSBG morphological parameters from simulated galaxy images. Using PyImfit, we generate DES-like single-Sersic profile LSBG images with known position angle, ellipticity, Sersic index, effective surface brightness, and effective radius. We then train a normalizing-flow-based neural posterior estimator using the sbi package to infer these parameters from the simulated images. For isolated simulated galaxies, the SBI posterior recovers the true input parameters, produces posterior predictive residuals consistent with the assumed noise model, and shows good empirical calibration in a DES-motivated test regime. We also compare SBI with PyImfit-based MCMC inference and find broadly comparable posterior constraints, while SBI enables substantially faster posterior sampling after training. Finally, we test robustness to compact background contaminants. A model trained only on isolated galaxies produces undercovered posteriors on contaminated images, whereas training on simulations with variable contaminant positions and fluxes improves calibration across contaminated test sets. These results demonstrate the promise of SBI for scalable, uncertainty-aware LSBG morphology inference, while emphasizing that posterior reliability strongly depends on whether training simulations include relevant observational complications.

Batbayar, Bilguun [U. Chicago (main)]↗
DOE OSTI2026

Overview of the MAST Upgrade physics programme: testing novel concepts at low aspect ratio to inform future devices

The research programme performed on the Mega Amp Spherical Tokamak (MAST) Upgrade experiment has made significant advances in developing the physics understanding of low aspect ratio tokamaks in support of the operation of ITER and design of fusion powerplants. High performance plasma scenarios have been developed to facilitate a broad programme of experiments, in which confinement is constrained by the presence of m/n = 2/1 modes that cause substantial losses of fast ions. The onset of these modes coincides with the q = 2 surface residing in a local minimum in the toroidal current density profile. The maximum electron temperature at the pedestal top, T e,ped is limited with gas fuelling to ∼350 eV to maintain regular ELMs; higher T e,ped results in a transition to a non-stationary ELM-free regime. The operational space of spherical tokamaks has been expanded into small and ELM-free regimes. Strong shaping of the last closed flux surface can induce a transition from large to small ELMs, and ELM suppression with resonant magnetic perturbations has been observed for the first time in a low aspect ratio tokamak. Negative triangularity shaping has induced a transition from ELMy H-mode to a high-performance L-mode regime for the first time in a low aspect ratio tokamak. In studies of fast ion confinement, losses of fast particles due to Global Alfvén Eigenmodes have been identified. Interactions between fast ions generated by off-axis neutral beam injection and thermal neutrals can result in significant losses of fast ions. Experiments with on- and off-axis neutral beam injection exhibit a flux pumping mechanism, where the central safety factor is held to ∼1 in the absence of sawteeth. In studies of pedestal physics, it has been found that elevated main chamber neutral pressures result in an increase in the electron density and reduction in the temperature at the pedestal top. Advances in understanding plasma exhaust include the integration of a high-performance plasma core with detached outer divertors in the X-point target configuration. A newly commissioned lower divertor cryopump reduces the lower divertor neutral pressure by up to 50%, with minimal effect on the main chamber or upper divertor. New measurements and SOLPS-ITER simulations emphasise the importance of plasma–neutral interactions on divertor detachment in the conditions accessible in experiments. Real-time control of the ionisation front location in both divertor chambers independently has been demonstrated in double null experiments, enabled by the tightly baffled divertor chambers.

MAST Upgrade↗
DOE OSTI2023

Theoretical investigation of braking of tearing mode rotation by resistive walls in ITER

The locking of the 2/1 tearing mode to the resistive wall in the ITER tokamak (15 MA inductive scenario 2) is investigated theoretically using a cylindrical asymptotic matching model. The model takes into account the fact that ITER plasmas will effectively be surrounded by two walls; the inner blanket module layer with a time constant of about 23 ms, and the outer vacuum vessel with a time constant of about 380 ms. The model also takes cognizance of the fact that neither the blanket module layer nor the vacuum vessel can be accurately described as “thin” walls (in the ordinarily accepted sense). The model incorporates changes in both the plasma poloidal and the toroidal angular velocity profiles, in response to the electromagnetic braking torque that develops at the rational surface, because it turns out that neoclassical poloidal flow-damping is not strong enough to completely suppress changes in the poloidal velocity. Finally, the model accurately calculates changes in the poloidal and toroidal plasma angular velocity profiles by evolving the full angular equations of motion, taking the electromagnetic braking torque, plasma inertia, plasma viscosity, and poloidal flow-damping into account. The time required for the 2/1 tearing mode to grow from a small amplitude to a sufficient one to lock to the walls is found to be about 3.5 s. As a result, the critical full radial island width at which wall locking is triggered is found to be about 9% of the plasma minor radius.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Estimating turbulent energy flux vertical profiles from uncrewed aircraft system measurements: exemplary results for the MOSAiC campaign

This study analyzes turbulent energy fluxes in the Arctic atmospheric boundary layer (ABL) using measurements with a small uncrewed aircraft system (sUAS). Turbulent fluxes constitute a major part of the atmospheric energy budget and influence the surface heat balance by distributing energy vertically in the atmosphere. However, only few in situ measurements of the vertical profile of turbulent fluxes in the Arctic ABL exist. The study presents a method to derive turbulent heat fluxes from DataHawk2 sUAS turbulence measurements, based on the flux gradient method with a parameterization of the turbulent exchange coefficient. This parameterization is derived from high-resolution horizontal wind speed measurements in combination with formulations for the turbulent Prandtl number and anisotropy depending on stability. Measurements were taken during the MOSAiC (Multidisciplinary drifting Observatory for the Study of Arctic Climate) expedition in the Arctic sea ice during the melt season of 2020. For three example cases from this campaign, vertical profiles of turbulence parameters and turbulent heat fluxes are presented and compared to balloon-borne, radar, and near-surface measurements. The combination of all measurements draws a consistent picture of ABL conditions and demonstrates the unique potential of the presented method for studying turbulent exchange processes in the vertical ABL profile with sUAS measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Fast physics-based launcher optimization for electron cyclotron current drive

With the increased urgency to design fusion pilot plants, fast optimization of electron cyclotron current drive (ECCD) launchers is paramount. Traditionally, this is done by coarsely sampling the 4D parameter space of possible launch conditions consisting of (1) the launch location (constrained to lie along the reactor vessel), (2) the launch frequency, (3) the toroidal launch angle, and (4) the poloidal launch angle. For each initial condition, a ray-tracing simulation is performed to evaluate the ECCD efficiency. Unfortunately, this approach often requires a large number of simulations (sometimes millions in extreme cases) to build up a dataset that adequately covers the plasma volume, which must then be repeated every time the design point changes. Here we adopt a different approach. Rather than launching rays from the plasma periphery and hoping for the best, we instead directly reconstruct the optimal ray for driving current at a given flux surface using a reduced physics model coupled with a commercial ray-tracing code. Repeating this throughout the plasma volume requires only hundreds of simulations, constituting a significant speedup. The new method is validated on two separate example tokamak profiles, and is shown to reliably drive localized current at the specified flux surface with the same optimal efficiency as obtained from the traditional approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Modeling rf sheath formation in turbulent tokamak boundary plasma

During ICRF antenna operation, complex interactions between turbulent density profiles, nonlinear RF sheaths, and RF-induced convective transport are observed to alter plasma density in the tokamak edge [D’Ippolito et al., Nucl. Fusion 38, 1543 (1998)]. In this work, we explore the physics of such interactions via numerical modeling, using a nonlinear EM/plasma/sheath code (VSim) and profiles obtained from a fluid plasma turbulence code (Hermes) in a 3D slab domain containing biased side-wall limiters. RF-rectified sheath formation on antenna and limiter surfaces is observed as electromagnetic waves launched by the antenna are refracted through the turbulent density profile. On transport timescales, such sheath potentials have been shown to influence both the mean species density and its RMS fluctuation spectrum [Smithe et al., these proceedings]. On the faster RF timescales, we demonstrate that the converse is also true – regions of high plasma density near material surfaces give rise to the highest sheath potential amplitudes. When density is turbulent and spatially nonuniform, localized regions of high sheath potential (hotspots) may develop where high-density filaments intersect material surfaces. Such hotspots are of particular concern as sources of impurity sputtering, and we explore their behavior in response to changes both to the local plasma density and to antenna operating parameters and structure. Related results exploring the role of Faraday shields and/or enclosing structures in suppressing high sheath potentials for other devices (e.g. SPARC) will also be shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Sensor-Equipped Unmanned Surface Vehicle for High-Resolution Mapping of Water Quality in Low- to Mid-Order Streams

Longitudinal profiling of water quality via the deployment of sensors from watercraft has advanced the understanding of spatial patterns in large rivers and lakes; however, a similar approach in low- to mid-order streams is lacking. To fill this gap, we developed an unmanned surface vehicle (USV)-water quality measurement platform (the “AquaBOT”). The components of the AquaBOT included a nitrate sensor, multiparameter sonde (temperature, conductivity, turbidity, dissolved oxygen, chlorophyll), quantum sensor, and global positioning system (GPS) mounted to a small pontoon-style USV. The AquaBOT was tested in four streams and rivers in Iowa and Tennessee. All measured water quality parameters varied longitudinally, and greater ranges were generally observed along the low-order, agriculturally influenced streams in Iowa. Nitrate, in particular, was spatially heterogeneous. For example, during one run in early June, concentrations ranged from 10.5 to 12.5 mg N L –1 along a 2.3 km reach and hotspots were observed directly downstream of some tile drains. The spatial resolution of AquaBOT data collected in June was 10× higher than grab sampling data, and measurements were collected in less time and at a comparable cost. Here, the AquaBOT can complement existing measurement approaches and will lead to advancements in understanding the processes driving water quality along the stream-to-river continuum.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Baryon-Interacting Dark Matter: heating dark matter and the emergence of galaxy scaling relations

The empirical scaling relations observed in disk galaxies remain challenging for models of galaxy formation. The most striking among these is the Mass Discrepancy-Acceleration Relation (MDAR), which encodes both a tight baryonic Tully-Fisher relation (BTFR) and the observed diversity of galaxy rotation curves through the central surface density relation (CSDR). Building on our earlier work [1], we propose here that the MDAR is the result of interactions between baryons and ‘Baryon-Interacting Dark Matter’ (BIDM), which heat up the dark matter. Following a bottom-up, hydrodynamical approach, we find that the MDAR follows if: i) the BIDM equation of state approximates that of an ideal gas; ii) the BIDM relaxation time is order the Jeans time; iii) the heating rate is inversely proportional to the BIDM density. Remarkably, under these assumptions the set of hydrodynamical equations together with Poisson’s equation enjoy an anisotropic scaling symmetry. In the BIDM-dominated regime, this gives rise to an enhanced symmetry which fully captures the low-acceleration limit of the MDAR. We then show that, assuming a cored pseudo-isothermal profile at equilibrium, this set of equations gives rise to parameters reproducing the MDAR. Specifically, in the flat part of the rotation curve the asymptotic rotational velocity matches the parametric dependence of the BTFR. Moreover, in the central region of high-surface brightness galaxies, the profile reproduces the CSDR. Finally, by studying the time-dependent approach to equilibrium, we derive a global combination of the BTFR and CSDR, which matches the expectations in low surface-brightness galaxies. The form of the heating rate also makes model-independent predictions for various cosmological observables. We argue that our scenario satisfies existing observational constraints, and, intriguingly, offers a possible explanation to the EDGES anomaly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗
DOE OSTI2023

Look Up: Probing the Vertical Profile of New Particle Formation and Growth in the Planetary Boundary Layer With Models and Observations

Abstract The processes of new particle formation (NPF) and growth are important contributors to cloud condensation nuclei (CCN) concentrations, and CCN are important for climate from their impact on planetary radiative forcing. While the general ubiquity and importance of NPF is understood, the vertical extent and governing mechanisms of NPF and growth in the lower troposphere are uncertain. We present an analysis of four NPF events and two non‐NPF events during the HI‐SCALE field campaign at the Southern Great Plains observatory in Oklahoma, USA. First, we analyzed airborne and ground‐based observations of aerosol and gas‐phase properties. Second, we used a column aerosol chemistry and microphysics model to probe factors that influence the vertical profile of NPF. During HI‐SCALE, we found several instances of enhanced NPF occurring several hundred meters above the surface; however, the spatio‐temporal characteristics of the observed NPF made comparisons between airborne‐ and ground‐based observations difficult. The model represented the observed NPF (or lack of NPF) and particle growth at the surface to final diameters within 10 nm. The model predicted enhanced NPF rates in the upper mixed layer, and this enhancement is primarily due to the temperature dependence in the NPF schemes, but this was also dependent on the vertical profile of gas‐phase precursors measured during HI‐SCALE. We found vertical mixing in the model either enhanced or suppressed NPF rates, aerosol number concentrations, and particle growth rates at the surface. Finally, our analysis provides insights for future field campaigns and modeling efforts investigating the vertical profile of NPF.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Interface chemistry informs about cathode and anode degradation during fast charging

Here, the aim of this study is to examine the development and makeup of the Solid Electrolyte Interphase (SEI) and Cathode Electrolyte Interphase (CEI) in lithium-ion batteries during rapid charging. Using X-ray photoelectron spectroscopy (XPS) and depth profiling, we investigate the chemical modifications occurring on the electrode surfaces during the initial formation and subsequent fast charge-discharge cycles. Our research shows that the anode's SEI initially comprises a thin layer rich in ketones, which then transforms into a thicker layer dominated by carbonaceous compounds during rapid charging cycles. Following assembly, lithium fluoride (LiF) quickly becomes a key element of the SEI, and its presence continues to grow substantially during the formation cycle, remaining the primary component throughout subsequent cycles. Initially, the cathode forms a thin oxide layer rich in ketones, with no noticeable carbonaceous CEI. The CEI primarily comprises LiF, which experiences an increase during the formation cycle and retains a thin layer of carbon coating after the initial rapid discharge. These findings show how the interphase layers impact the performance and stability of lithium-ion batteries, especially during fast charging for electric vertical take-off and landing (eVTOL) vehicles.

Fast charging↗
DOE OSTI2024

Wrought FeCrAl alloy (C26M) cladding behavior and burst under simulated loss-of-coolant accident conditions

Cladding burst experiments for FeCrAl cladding were performed in the Severe Accident Test Station facility at Oak Ridge National Laboratory. These experiments were simulated using the BISON fuel performance code to better understand the cladding plastic behavior and failure under simulated loss-of-coolant accident conditions. 3D cladding surface boundary conditions were generated using composite axial and azimuthal profiles from experiment thermocouple data. To improve the simulation analysis capabilities in BISON for cladding burst behavior, new thermal creep, plasticity, and failure stress models specific to C26M, a wrought FeCrAl alloy, were developed and implemented. Initial cladding burst results indicated a general underprediction in the failure temperature of the six cladding burst simulations versus the observed failure temperatures. Close investigation of the experiment timing versus the underlying tensile test data revealed that, compared with the tensile specimens, the cladding tubes did not experience the same long holding time at high temperatures. New tensile tests were performed at high temperatures using a temperature ramp similar to the simulated loss-of-coolant accident experiments. These new tensile curves showed an approximately 80% increase in the ultimate tensile strength of the C26M alloy, indicating that a holding time of 10 min at 700 °C and 800 °C allows annealing to change the material microstructure. Using the updated tensile properties, the burst temperatures and stresses from the simulations showed remarkable agreement with the experimental results. This study was then extended by varying the initial pressure to highlight the burst temperature difference between standard Zircaloy-4 and C26M cladding under equivalent conditions. The results show that C26M has a burst temperature that is approximately 70–130 K greater than that of Zircaloy-4. In conclusion, these modeling predictions can be further improved by collecting high-temperature tensile data for C26M beyond the temperature ranges used in this work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Favorable Redox Thermodynamics of SrTi 0.5 Mn 0.5 O 3–δ in Solar Thermochemical Water Splitting

Two-step, solar thermochemical splitting of water using nonstoichiometric redox-active metal oxides has emerged as an intriguing approach for large-scale hydrogen production. Perovskites have been proposed as alternatives to state-of-the-art fluorite CeO 2–δ because of their potential for lowering reduction temperature while maintaining high fuel productivity. Guided by computational insights, we explore the thermodynamic properties and water splitting efficacy of the cubic perovskite SrTi 0.5 Mn 0.5 O 3–δ (STM55). Thermogravimetric analysis is performed under controlled oxygen partial pressures (pO 2 ) and temperatures up to 1500 °C, from which both the enthalpy and entropy of reduction as a function of oxygen nonstoichiometry are determined. STM55 provides an attractive combination of moderate enthalpy, 200–250 kJ (mol-O) –1 , and high entropy, with unusual δ dependence. Using a water splitting cycle in which the material is thermally reduced at 1350 °C (pO 2 , ~10 –5 atm) and subsequently exposed to steam at 1100 °C (steam partial pressure of pH 2 O = 0.4 atm), we demonstrate a hydrogen yield of 7.4 mL g –1 . Through both half-cycles, the material remains largely in quasi-equilibrium with the gas phase, as reflected in the agreement of the measured data with predicted profiles based on the thermodynamic data. This behavior indicates rapid surface and bulk diffusion kinetics. Cyclic operation showed the material to be free of degradation and always resulted in a 2:1 yield of H 2 /O 2 . Altogether, STM55 provides outstanding performance characteristics for thermochemical hydrogen production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tip-Enhanced Raman Nanospectroscopy of Smooth Spherical Gold Nanoparticles

We record nanoscale-resolved chemical images of thiobenzonitrile (TBN)-functionalized smooth gold nanospheres on silicon via tip-enhanced Raman (TER) nano-spectroscopy. The recorded images trace the nascence of the familiar doughnut-shaped scattering profile of nanoparticles on silicon at its origin (the particle surface), which appears as a horseshoe-shaped scattering pattern under our experimental conditions. The local optical field maps are in agreement with their simulated finite-difference time-domain analogues. Analysis of the recorded spectra with the aid of ab initio molecular dynamics-based Raman spectral simulations further suggests that optical rectification and molecular charging take place throughout the course of atomic force microscopy-based TER nanoscale chemical imaging.

Bhattarai, Ashish↗
DOE OSTI2020

Oxidation State and Surface Reconstruction of Cu under CO 2 Reduction Conditions from In Situ X-ray Characterization

The electrochemical CO 2 reduction reaction (CO 2 RR) using Cu-based catalysts holds great potential for producing valuable multi-carbon products from renewable energy. However, the chemical and structural state of Cu catalyst surfaces during the CO 2 RR remains a matter of debate. In this paper, we show the structural evolution of the near-surface region of polycrystalline Cu electrodes under in situ conditions through a combination of grazing incidence X-ray absorption spectroscopy (GIXAS) and X-ray diffraction (GIXRD). The in situ GIXAS reveals that the surface oxide layer is fully reduced to metallic Cu before the onset potential for CO 2 RR, and the catalyst maintains the metallic state across the potentials relevant to the CO 2 RR. We also find a preferential surface reconstruction of the polycrystalline Cu surface toward (100) facets in the presence of CO 2 . Quantitative analysis of the reconstruction profiles reveals that the degree of reconstruction increases with increasingly negative applied potentials, and it persists when the applied potential returns to more positive values. These findings show that the surface of Cu electrocatalysts is dynamic during the CO 2 RR, and emphasize the importance of in situ characterization to understand the surface structure and its role in electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗