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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Long-Term Static and Dynamic Corrosion Stability of Nonwetting Surfaces

Superhydrophobic surfaces (SHSs) and lubricant-infused surfaces (LISs) are two classes of nonwetting surfaces that have drawn attention due to their advanced functional properties including corrosion inhibition. Yet there is a conspicuous lack of corrosion study of SHSs and LISs with respect to their fabrication and material parameters, especially at high temperatures and under dynamic flow conditions over long durations, which is sought to be addressed in this article. Considering copper SHSs and LISs, a full factorial combinatorial study of two facile texturing processes, electrodeposition and etching, two different functionalization agents, stearic acid and mercaptan, and two types of infused lubricants, Krytox 104 and DOWSIL 510, is presented, encompassing over 650 measurements on 90 tested surfaces. All fabricated surfaces demonstrated water repellency with a contact angle above 150° and a sliding angle below 7°. For the first time, the study examines high-temperature corrosion stability and long-term corrosion durability of the nonwetting surfaces in both static fluid and dynamic turbulent flow conditions over a period of 30 days. Here, LISs and SHSs are shown to provide excellent corrosion inhibition over all tested corrosion conditions, with negligible presence of corrosion species on the surfaces and no deterioration of the texturing. The surfaces are also shown to rejuvenate easily to the initial wettability and corrosion resistance values. This study provides valuable insights into the selection of materials and processing parameters for the fabrication of nonwetting surfaces for the application of interest.

Copper↗
DOE OSTI2021

Vertical profiles of trace gas and aerosol properties over the eastern North Atlantic: variations with season and synoptic condition

Abstract. Because of their extensive coverage, marine low clouds greatly impact the global climate. Presently, the response of marine low clouds to the changes in atmospheric aerosols remains a major source of uncertainty in climate simulations. One key contribution to this large uncertainty derives from the poor understanding of the properties and processes of marine aerosols under natural conditions and the perturbation by anthropogenic emissions. The eastern North Atlantic (ENA) is a region of persistent but diverse subtropical marine boundary layer (MBL) clouds, where cloud albedo and precipitation are highly susceptible to perturbations in aerosol properties. Here we examine the key processes that drive the cloud condensation nuclei (CCN) population in the MBL using comprehensive characterizations of aerosol and trace gas vertical profiles during the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign. During ACE-ENA, a total of 39 research flights were conducted in the Azores: 20 during summer 2017 and 19 during winter 2018. During summer, long-range-transported aerosol layers were periodically observed in the lower free troposphere (FT), leading to elevated FT CCN concentrations (NCCN). Both biomass burning and pollution from North America contribute to submicron aerosol mass in these layers, with pollution likely the dominant contributor. In contrast, long-range transported continental emissions have a much weaker influence on the aerosol properties in the ENA during the winter season. While the entrainment of FT air is a major source of particle number in the MBL for both seasons, on average it does not serve as a direct source of CCN in the MBL because the average FT NCCN is the same or even lower than that in the MBL. The particle number flux due to FT entrainment is dominated by pre-CCN (particles that are too small to form cloud droplets under typical conditions, i.e., particles with sizes below the Hoppel minimum) due to the elevated Npre-CCN in the lower FT. Once these pre-CCN are entrained into the MBL, they can grow and reach CCN size range through condensational growth, representing an indirect and major source of MBL CCN in the ENA. The impact of synoptic conditions on the aerosol properties is examined. Under pre-front and post-front conditions, shallow convective activity often leads to a deep and decoupled boundary layer. Coalescence scavenging and evaporation of drizzle below clouds lead to reduced NCCN and larger accumulation-mode particle sizes in the upper cloud-containing decoupled layer, indicating that surface measurements overestimate the NCCN relevant to the formation of MBL clouds under decoupled conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Reversal of carbonate-silicate cation exchange in cold slabs in Earth’s lower mantle

The stable forms of carbon in Earth’s deep interior control storage and fluxes of carbon through the planet over geologic time, impacting the surface climate as well as carrying records of geologic processes in the form of diamond inclusions. However, current estimates of the distribution of carbon in Earth’s mantle are uncertain, due in part to limited understanding of the fate of carbonates through subduction, the main mechanism that transports carbon from Earth’s surface to its interior. Oxidized carbon carried by subduction has been found to reside in MgCO 3 throughout much of the mantle. Experiments in this study demonstrate that at deep mantle conditions MgCO 3 reacts with silicates to form CaCO 3 . In combination with previous work indicating that CaCO 3 is more stable than MgCO 3 under reducing conditions of Earth’s lowermost mantle, these observations allow us to predict that the signature of surface carbon reaching Earth’s lowermost mantle may include CaCO 3 .

58 GEOSCIENCES↗
DOE OSTI2020

Intersubband Relaxation in CdSe Colloidal Quantum Wells

The dynamics of intersubband relaxation are critical to quantum well technologies such as quantum cascade lasers and quantum well infrared photodetectors. In this work, intersubband relaxation in CdSe colloidal quantum wells, or nanoplatelets, is studied via pump-push-probe transient spectroscopy. An initial interband pump pulse is followed by a secondary infrared push excitation, resonant with intersubband absorption, which promotes electrons from the first conduction band of the quantum well to the second conduction band. A probe pulse monitors subsequent electron cooling to the band edge of the quantum well. Using this technique, intersubband relaxation is studied as a function of critical variables such as colloidal quantum well size and thickness, surface ligand chemistry, temperature, and excitation pulse intensity. Larger quantum well sizes, judicious selection of surface ligand chemistry (e.g., thiolates), low temperatures, and elevated push pulse fluences slow intersubband relaxation. However, compared to resonant intraband relaxation in colloidal quantum dots (up to hundreds of picoseconds), intersubband relaxation in colloidal quantum wells is rapid (<1 ps) under all examined conditions. These experiments indicate that rapid relaxation is driven by both LO phonon and surface scattering. The short time scale of relaxation observed in these materials may hinder intersubband technologies such as mid-infrared detectors, although such rapid relaxation may prove valuable in optical switching.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The Ductility of 49Fe-49Co-2V Soft Magnetic Alloy Bar: Surface Effects and Test Methods

The tensile ductility of 49Fe-49Co-2V (Hiperco® 50A) bar was investigated in both as-received and heat-treated conditions. The as-received/machined specimens exhibit very low ductility compared to samples where heat treatment was the final step prior to testing. Microstructural characterization showed that internal residual strain from bar processing and, most importantly, surface machining damage, cause lower elongation in the as-received material. Because fracture of this intermetallic alloy initiates at the surface, it is particularly susceptible to surface machining damage, i.e., the near-surface region has already exhausted most of its ability to accumulate tensile strain. During heat treatment, the internal residual strain and near-surface machining damage are eliminated and ductility is improved, despite a higher degree of crystallographic ordering in the heat-treated condition (which typically lowers ductility). Furthermore, if machining is again performed after heat treatment, the material again exhibits brittle behavior, even with only light touch-up machining passes. Here, in this work, methods of tensile strain measurement were investigated, namely conventional knife-edge extensometry and noncontact digital image correlation (DIC) on heat-treated material. For clip-on knife-edge extensometry, the range of failure strain was 2.5-5.5% for heat-treated Hiperco. For noncontact methods, ductility up to 7% was observed. The results highlight the tendency for the alloy to fail at surface imperfections, even those produced by application of the extensometer itself. Noncontact laser extensometry is recommended for determining the intrinsic ductility of the alloy. A method of laser surface modification was developed which increased ductility by ~ 100% compared to unmodified samples. The high cooling rates achieved during laser surface processing can bypass the ordering reaction and produce a ductile disordered structure at the surface that exhibits ductile fracture characteristics.

EBSD↗
DOE OSTI2020

Improved lifetime of a high spin polarization superlattice photocathode

Negative Electron Affinity (NEA) activated surfaces are required to extract highly spin-polarized electron beams from GaAs-based photocathodes, but they suffer extreme sensitivity to poor vacuum conditions that results in rapid degradation of quantum efficiency. We report on a series of unconventional NEA activations on surfaces of bulk GaAs with Cs, Sb, and O 2 using different methods of oxygen exposure for optimizing photocathode performance. Additionally, one order of magnitude improvement in lifetime with respect to the standard Cs–O 2 activation is achieved without significant loss of electron spin polarization and quantum efficiency by codepositing Cs, Sb, and O 2 . A strained GaAs/GaAsP superlattice sample activated with the codeposition method demonstrated similar enhancement in lifetime near the photoemission threshold while maintaining 90% spin polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Metal hydrides are attractive for compact, low-pressure hydrogen storage, yet a foundational understanding of factors governing their thermodynamics and kinetics is still lacking. Predictive modeling from the atomic to the microstructural scale plays a critical role in addressing these gaps, particularly for nanoscale materials, which promise improved performance but are difficult to probe. In this paper, we summarize strategies being developed within the Hydrogen Materials—Advanced Research Consortium (HyMARC) for going beyond conventional models to incorporate more complex physics, more realistic structures, and better approximation of operation conditions in simulations of nanoscale metal hydrides. We highlight four beyond-ideal factors that influence predicted performance: (1) surface anharmonic dynamics, (2) interface and surface energy penalties, (3) mechanical stress under confinement, and (4) the presence of native surface oxide. Approaches for addressing these factors are demonstrated on model materials representative of high-capacity hydrogen storage systems, and implications for understanding performance under operating conditions are discussed.

08 HYDROGEN↗
DOE OSTI2022

Electrochemical Corrosion of SIMFUEL: Effects of dissolved H2 and noble metal particles

This report describes the results from electrochemical corrosion tests that were conducted using simulated spent fuel (SIMFUEL) materials comprised of UO2 and surrogate fission products. Two SIMFUEL compositions were tested to quantify the effect of noble metal inclusions and dissolved H2 on the UO2 dissolution rate. One material consisted of UO2 with added lanthanide oxides (UO2 N) and the other consisted of UO2 with added lanthanide oxides and noble metals (UO2-H) at concentrations to simulate high burnup fuel. The electrochemical corrosion tests on the SIMFUEL materials were conducted in aqueous electrolyte solutions (pH 10) that were either saturated with air or purged with a H2/Ar gas mixture to maintain a constant dissolved H2 concentration. The results from electrochemical corrosion tests on SIMFUEL can be applied to qualitatively understand and also quantify the separate effects of water chemistry and fuel composition on the degradation behavior of the UO2 matrix. Open circuit potential (OCP) measurements on a SIMFUEL material of known composition (i.e., known fraction of NMPs at the fuel surface) immersed in a known solution chemistry (i.e., pH, Eh, [O2], [H2]) at known temperature provide qualitative insight into the degradation behavior of the UO2 matrix. If the OCP is above the threshold potential at which the oxidative dissolution of U(IV) to U(VI) occurs, the SNF is expected to degrade by oxidative processes under the experimental conditions. The net currents that are measured during potentiostatic tests, during which the surface potential of the SIMFUEL material is fixed by a potentiostat, can be used to quantify the UO2 degradation rate and optimize the rate constant values used in the Fuel Matrix Degradation Model (FMDM) for half reactions that occur on the SNF surface. Specifically, electrochemical measurements enable the estimation of the total anodic current at ECORR–which is the surface potential at which the total anodic and total cathodic currents are equal–so that the rate constant values for key reactions can be calculated. The open circuit potential measurements, potentiostatic tests, surface property measurements (scanning electron microscopy images and electrochemical impedence spectroscopy plots), and solution elemental composition analyses are being performed to update and optimize the FMDM. A case study is presented herein to show how electrochemical corrosion test results and accompanying characterization results for the UO2 N material in air-saturated solution can be used to validate the SNF surface reaction module of the FMDM. Future electrochemical tests will be conducted to provide quantitative information on the effects of NM content (burnup), H2 concentration, water chemistry, temperature, and galvanic couples with cladding and EBS alloys on UO2 degradation that can be used to improve the accuracy and functionality of the FMDM.

Thomas, Sara↗
DOE OSTI2024

Effect of Anoxic Iron Corrosion on WIPP Brine Geochemistry FY23 Final Report (U)

A 280-day study was completed to evaluate the effect of zero-valent iron (Fe 0 ) on the Waste Isolation Pilot Plant (WIPP) brine geochemistry under anticipated reducing conditions. Hydrogen (H 2 ) gas is expected to be present in the repository after closure due to the anoxic corrosion of a vast quantity of iron contained in the waste forms disposed at WIPP; therefore, a background argon atmosphere containing H 2 was chosen for this study. WIPP groundwater brine pH and E h will impact the mobility and fate of plutonium within the repository. Modeling and laboratory results for Castile WIPP brine indicate that equilibrium fa values relative to the standard hydrogen electrode (SHE) are 40 mV more reducing (i.e., more negative) than those for Salado WIPP brine (-480 mV vs. -440 mV, respectively) because of the higher pH of the Castile brine (pH 9 .3 for Castile vs. pH 8.8 for Salado). The E h and pH data were corrected for the effects of high ionic strength. The experimental results for both brines are consistent with thermodynamic predictions using OLI Systems' Mixed Solvent Electrolyte chemical equilibrium model. The measured and corrected pH and E h data from this study are provided in Table ES-I and Table ES-2, respectively. The experimental study, with four test conditions in triplicate, was performed in a dual glovebox with a nominally 3 vol.% H 2 in argon atmosphere (target H 2 range: 3 ± I vol.%). Simulants containing MgO only ( experimental control) and MgO+Fe 0 (WIPP base case) were prepared for both the Salado and Castile brines. MgO was included in all simulants to account for the use of bulk magnesium oxide in the WIPP repository. Fe 0 was included in some simulants to incorporate the effects of the anoxic corrosion of iron and in-situ hydrogen generation in the study. The brine compositions were developed by Sandia National Laboratory (SNL; Xiong, 2008) and have been used in previous WIPP evaluations. The test method (agitation, etc.) is partially based on ASTM D3987-12. Twelve rounds of periodic measurements of pH and E h were performed over the course of the study. Chemical analysis results for liquids and solids (ICP-MS, ICP-ES, IC Anion, TIC, SEM-EDX) are consistent with the pH, E h , and thermodynamic modeling results. This study included the following conditions that deviate from anticipated post-closure conditions following brine intrusion, but were selected to facilitate bench-scale testing to validate modeling of pH and E h for the post-closure WIP P repository: an anoxic glove box atmosphere containing ≤ 4 vol. % H 2 vs. substantially higher H 2 gas concentrations assumed in the WIPP Performance Assessment (PA); a significantly higher liquid-to-solid test ratio compared to the much lower phase ratio anticipated in the WIP P repository; agitation of the simulant bottles to maximize mass transfer; and finally the use of Fe 0 reagents having a much greater surface area than expected in the WIP P repository. Non-representative conditions were chosen for various reasons such as: to provide bounding conservative results, to provide a margin of safety for testing, or to facilitate simulant sub-sampling and analysis. In a parallel effort, aqueous electrolyte thermodynamic models were developed for the synthetic Salado and Castile brines to inform the experimental design, facilitate laboratory data interpretation, and allow extension of evaluations beyond the parameters tested. Thermodynamic modeling simulations including the MgO and Fe 0 additives that are directly relevant to the experimental measurements (e.g., pH calibration curve, ORP corrections) are included in this report. The measured fa of the simulants was close to the OLI model predictions for both brines and was largely controlled by the background H 2 partial pressure in the vapor phase as well as H 2 generated in situ in the aqueous phase by the Fe 0 corrosion. The H 2 gas-phase concentration tested and thermodynamically evaluated was much lower than is assumed in the WIPP PA; however, H 2 (g) concentrations significantly below this level are still predicted to result in very reducing conditions. In conclusion: • The experimental results are consistent with thermodynamic model predictions for fa, pH, and the effects of high ionic strength. • Evidence to date suggests that the H2 concentration in the glovebox atmosphere ultimately determined the final E h values of the simulants and resulted in highly reducing conditions. As a result, little difference was observed between the control simulants containing only MgO and the WIPP base-case simulants that contained MgO and Fe 0 . • This test methodology is recommended for future studies evaluating WIPP repository conditions. The methodology includes: (1) background H 2 in argon with agitation ( or could alternatively include in-situ-generated H 2 in sealed bottles); (2) carefully measured and corrected ORP data ( with much effort focused on allowing the probes to fully stabilize); and (3) ionic-strength-corrected pH data. Other best practices, such as simulant sparging/handling, ORP probe replacement, etc., should also be considered. • The coupling of experimental studies and thermodynamic modeling is also highly recommended because these methods inform and direct one another leading to greater confidence in and understanding of the results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

The NO reduction by CO over NiO x /CeO 2 catalysts with a fixed Ni surface density: pretreatment effects on the catalyst structure and catalytic activity

NiO x /CeO 2 catalysts have shown promising results in various catalytic reactions, including the NO reduction by CO. Here, in this study, we investigated the effect of oxidation and reduction treatments on the NO reduction by CO over pretreated NiO x /CeO 2 catalysts. A series of oxidized and reduced supported NiO x catalysts were synthesized in two steps: (1) the pretreatment of CeO 2 supports at different temperatures (400, 500, and 700 °C) under oxidizing and reducing conditions and (2) the synthesis of NiO x /CeO 2 catalysts by an incipient wetness impregnation method (IWI) with a fixed surface density of 5.3 Ni per nm 2 under specific conditions (oxidation/reduction) applied during the CeO 2 treatment. The prepared catalysts were characterized via BET, ICP/OES, Raman, XPS, and XRD to understand their physicochemical properties. The results showed that as the pretreatment temperature increased, the physicochemical properties of NiO x /CeO 2 catalysts were changed: a decreased specific surface area (SSA), decreased oxygen vacancy/defect sites, and an increased crystallite size. The oxidized NiO x /CeO 2 catalyst at a lower pretreatment temperature displayed a better catalytic activity, indicating that the physicochemical properties of the catalysts were key factors in enhancing the catalytic activity. To understand the intermediate species and reaction mechanism during the NO reduction by CO, an in situ DRIFTS study was performed and a possible reaction mechanism was also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multilayer Architecture Barriers for High Temperature Nuclear Applications

Innovative thin film multilayer metal/ceramic barrier coatings have been developed by Argonne National Laboratory to protect fuel cladding against different phenomena that can be encountered under the harsh operating conditions of advanced nuclear reactors. One phenomenon is Fuel-Cladding Chemical Interaction (FCCI), which can represent a challenge to the performance of steel-clad metallic fuels in sodium-cooled fast reactors (SFRs), especially when operating to high burnups at elevated cladding temperatures, and long fuel residence time. Another phenomenon is the corrosion of zirconium-based cladding under prototypic boiling water reactor (BWR) conditions and associated cladding during off normal conditions, including loss of coolant accidents (LOCA). This work provides details of the development and testing of a thin film (few microns) multilayer metal/ceramic (CrY/Y 2 O 3 ) coatings on steel cladding and its performance against FCCI. The coating architecture evolved through systematic mechanical testing, radiation tolerance assessments, and high-temperature diffusion studies from a preliminary multilayer concept to an optimized high-performance design. The optimized structure leverages stoichiometric Y 2 O 3 for its exceptional radiation stability, chemical inertness, and ultra-low fission product diffusivity (e.g., Ce diffusivity ~10 -20 m 2 /s in irradiated Y 2 O 3 at 650 °C). This is paired with ductile chromium-rich interlayers (Cr 95 Y 5 ), which significantly enhance fracture toughness and mechanical resilience. Design refinements, including increased ceramic layer thickness and optimized Cr–Y interlayer composition, eliminated fracture propagation and preserved coating integrity under extreme mechanical stress (>10× typical reactor conditions) and prolonged radiation exposure (~300 dpa). Those conditions are well beyond expected conditions during normal operations in SFR, and cover some of the transient conditions as well. In addition, the coating deposition was demonstrated to be applied uniformly to the inner surface of steel tubes representing prototypic SFR cladding. Another phenomenon under consideration in this work is the corrosion of zirconium-based cladding under prototypic boiling water reactor (BWR) conditions and associated off normal conditions including loss of coolant accident (LOCA). Another multilayer thin film coating is considered for mitigation of this phenomenon, where a coating of yttrium aluminum and yttrium aluminum ceramic/metal thin film coating. Preliminary results on the coating performance during high temperature thermal cycling (up to 1000 C) have shown promising performance of the coating. On-going optimization of the coating will continue in FY26.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Northern Hemisphere Winter Air Temperature Patterns and Their Associated Atmospheric and Ocean Conditions

The Northern Hemisphere (NH) has experienced winter Arctic warming and continental cooling in recent decades, but the dominant patterns in winter surface air temperature (SAT) are not well understood. Here, a self-organizing map (SOM) analysis is performed to identify the leading patterns in winter daily SAT fields from 1979 to 2018, and their associated atmospheric and ocean conditions are also examined. Three distinct winter SAT patterns with two phases of nearly opposite signs and a time scale of 7–12 days are found: one pattern exhibits concurrent SAT anomalies of the same sign over North America (NA) and northern Eurasia, while the other two patterns show SAT anomalies of opposite signs between, respectively, NA and the Bering Sea, and the Kara Sea and East Asia (EA). Winter SAT variations may arise from changes in the SOM frequencies. Specifically, the observed increasing trends of winter cold extremes over NA, central Eurasia, and EA during 1998–2013 can be understood as a result of the increasing occurrences of some specific SAT patterns. These SOMs are closely related to poleward advection of midlatitude warm air and equatorward movements of polar cold airmass. These meridional displacements of cold and warm airmasses cause concurrent anomalies over different regions not only in SAT but also in water vapor and surface downward longwave radiation. Anomalous sea surface temperatures in the tropical Pacific, midlatitude North Pacific, and North Atlantic and anomalous Arctic sea ice concentrations also concur to support and maintain the anomalous atmospheric circulation that causes the SAT anomalies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Chapmanite [Fe 2 Sb(Si 2 O 5 )O 3 (OH)]: thermodynamic properties and formation in low-temperature environments

Abstract. of synthetic Sb 2 O 5 , MgSb 2 O 6 (analogue of the mineral byströmite), Mg[Sb(OH) 6 ] 2 ∙6H 2 O (brandholzite), and natural chapmanite [(Fe 1.88 Al 0.12 )Sb(Si 2 O 5 )O 3 (OH)]. Enthalpies of reactions, including formation enthalpies, were evaluated using reference compounds Sb, Sb 2 O 3 , Sb 2 O 5 , and other phases, with high-temperature oxide melt solution calorimetry in lead borate and sodium molybdate solvents. Heat capacity and entropy were determined by relaxation and differential scanning calorimetry. The best set of Δ f H o (kJ mol -1 ) and S o (J mol -1 K -1 ) is byströmite -1733.0±3.6, 139.3±1.0; brandholzite -5243.1±3.6, 571.0±4.0; and chapmanite -3164.9±4.7, 305.1±2.1. The data for chapmanite give Δ f G o of -2973.6±4.7 kJ mol -1 and log K=-17.10 for the dissolution reaction (Fe 1.88 Al 0.12 )Sb(Si 2 O 5 )O 3 (OH) + 6H + → 1.88Fe 3+ + 0.12Al 3+ + 2SiO$_2^0$ + Sb(OH)$_3^0$ + 2H 2 O. Analysis of the data showed that chapmanite is finely balanced in terms of its stability with schafarzikite (FeSb 2 O 4 ) and tripuhyite (FeSbO 4 ) under a specific, narrow range of conditions when both aqueous Fe(III) and Sb(III) are abundant. In such a model, chapmanite is metastable by a narrow margin but could be stabilized by high SiO$_2^0$(aq) activities. Natural assemblages of chapmanite commonly contain abundant amorphous silica, suggesting that this mechanism may be indeed responsible for the formation of chapmanite. Chapmanite probably forms during low-temperature hydrothermal overprint of pre-existing Sb ores under moderately reducing conditions; the slightly elevated temperatures may help to overcome the kinetic barrier for its crystallization. During weathering, sheet silicates may adsorb Sb 3+ in tridentate hexanuclear fashion, thus exposing their chapmanite-like surfaces to the surrounding aqueous environment. Formation of chapmanite, as many other sheet silicates, under ambient conditions, is unlikely.

58 GEOSCIENCES↗
DOE OSTI2026

One Beam, Dual Insights: Simultaneous Chemical and Structural Changes in Nanopatterned Ceria under Reaction Conditions

Ceria’s interaction with hydrogen can proceed through multiple chemical forms (hydride, hydroxyl, and oxyhydroxide-like), with consequences for the oxidation state, density, and morphology that are rarely tracked in the same evolving state. Here, in this work, we show that under mild H 2 (and H 2 and CO 2 ) environments nanopatterned ceria undergoes oxidation-state changes accompanied by hydrogen incorporation that increases the effective electron density, establishing the following order: CeO 2 Hy > CeO 2 > CeO 2–x Hy > CeO 2–x . In parallel, the surface roughens in a chemically specific manner, with the largest changes coinciding with conditions where incorporated hydrogen is driven to react with oxygen supplied either by air exposure between experiments or by added CO 2 . We obtained these insights by using a single X-ray beam to simultaneously perform ambient-pressure X-ray photoelectron spectroscopy and grazing-incidence X-ray scattering on the same sample spot. Single-mode measurements can miss key ceria–H 2 transformations relevant to optimizing ceria-based hydrogenation catalysts and supports.

anions↗
DOE OSTI2021

Surface and subsurface characterization of laser-interference structured Ti6Al4V

Ti6Al4V specimens were exposed to high-energy laser pulses of 1.24 J/cm 2 fluences per pulse using a two-beam optical configuration to attain laser-interference. In addition to the formation of periodic surface textures by laser-interference, scanning electron microscope (SEM) images demonstrated several microstructural changes on the surface processed. Moreover, the surface and subsurface of Ti6Al4V specimens were characterized for the as-received and laser-interference processed conditions using x-ray photoelectron spectroscopy (XPS) and electron energy dispersive spectroscopy (EDS). The XPS data showed that this laser technique is effective at removal of surface contaminants for Ti6Al4V. The XPS analysis also revealed the formation of an oxy-nitride layer on the laser treated material. Finally, the microstructure analysis indicates that grain refinement, dendrite and twin structures were found near the surface due to laser processing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Establishing structure-sensitivity of ceria reducibility: real-time observations of surface-hydrogen interactions

The first layer of atoms on an oxide catalyst provides the first sites for adsorption of reactants and the last sites before products or oxygen are desorbed. We employ a unique combination of morphological, structural, and chemical analyses of a model ceria catalyst with different surface terminations under an H 2 environment to unequivocally establish the effect of the last layer of atoms on surface reduction. (111) and (100) terminated epitaxial islands of ceria are simultaneously studied in situ allowing for a direct investigation of the structure–reducibility relationship under identical conditions. Kinetic rate constants of Ce 4+ to Ce 3+ transformation and equilibrium concentrations are extracted for both surface terminations. Unlike the kinetic rate constants, which are practically the same for both types of islands, more pronounced oxygen release, and overall higher reducibility were observed for (100) islands compared to (111) ones. The findings are in agreement with coordination-limited oxygen vacancy formation energies calculated by density functional theory. The results point out the important aspect of surface terminations in redox processes, with particular impact on the catalytic reactions of a variety of catalysts.

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

Ultra-clean and smoky marine boundary layers frequently occur in the same season over the southeast Atlantic

We study 41 d with daily median surface accumulation mode aerosol particle concentrations below 50 cm -3 (ultra-clean conditions) observed at Ascension Island (ASI; 7.9° S, 14.4° W) between June 2016 and October 2017 as part of the Layered Atlantic Smoke Interactions with Clouds (LASIC) campaign. Interestingly, these days occur during a period of great relevance for aerosol–cloud–radiation interactions, the southeast Atlantic (SEATL)biomass-burning season (approximately June–October). That means that these critical months can feature both the highest surface aerosol numbers, from smoke intrusion into the marine boundary layer, as well as the lowest. While carbon monoxide and refractory black carbon concentrations on ultra-clean days do not approach those on days with heavy smoke, they also frequently exceed background concentrations calculated in the non-burning season from December 2016 to April 2017. This is evidence that even what become ultra-clean boundary layers can make contact with and entrain from an overlying SEATL smoke layer before undergoing a process of rapid aerosol removal. Because many ultra-clean and polluted boundary layers observed at Ascension Island during the biomass burning season follow similar isobaric back trajectories, the variability in this entrainment is likely more closely tied to the variability in the overlying smoke rather than large-scale horizontal circulation through the boundary layer. Since exceptionally low accumulation mode aerosol numbers at ASI do not necessarily indicate the relative lack of other trace pollutants, this suggests the importance of regional variations in what constitutes an “ultra-clean” marine boundary layer. Finally, surface drizzle rates, frequencies and accumulation – as well as retrievals of liquid water path– all consistently tend toward higher values on ultra-clean days. This implicates enhanced coalescence scavenging in low clouds as the key driver of ultra-clean events in the southeast Atlantic marine boundary layer. These enhancements occur against and are likely mediated by the backdrop of a seasonal increase in daily mean cloud fraction and daily median liquid water path over ASI, peaking in September and October in both LASIC years. Therefore the seasonality in ultra-clean day occurrence seems directly linked to the seasonality in SEATL cloud properties. These results highlight the importance of two-way aerosol–cloud interactions in the region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

High-Resolution ESM Projections for Energy Applications Over the CONUS

Assessing energy resources under future scenarios requires high-resolution meteorological information that is physically consistent and suitable for regional-scale analysis. While Earth system model (ESM) projections provide valuable large-scale information, their coarse resolution and systematic biases limit direct applicability for energy system modeling and planning. In this study, we develop a high-resolution dynamical downscaling framework based on the Weather Research and Forecasting (WRF) model to translate global-scale ESM data into energy-relevant regional projections over the contiguous United States (CONUS). The framework identifies an optimized WRF configuration through numerical experiments and evaluates raw and bias-corrected ESM initial and boundary conditions, with soil moisture (SM) and soil temperature (ST) bias correction implemented as an integral part of the bias-corrected ESM forcing to improve land-atmosphere coupling prior to WRF dynamical downscaling. Using an optimized WRF configuration at 4-km resolution, we show that raw ESM forcing introduces systematic dry and cold soil biases that propagate into pronounced warm biases in near-surface air temperature and positive biases in solar irradiance, particularly during summer. Applying bias-corrected atmospheric forcing together with bias-corrected SM and ST substantially reduces these downstream biases and improves the surface energy balance and near-surface atmospheric fields. These results demonstrate that bias-aware treatment of initial conditions is critical for producing high-resolution downscaled projections suitable for energy system modeling and planning applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗