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DOE OSTI2025

Mechanistic Insights into Oxygen Reduction Reaction on Metal Cathode Over BaZrO 3 -Based Electrolyte under Moist Atmosphere: Interfacial Interactions and Reaction Pathways

The oxygen reduction reaction (ORR) is a critical process that often governs the overall performance of electrochemical systems such as proton conducting solid oxide fuel cells. Despite its significance, the current understanding about the ORR, especially when it involves H 2 O is still limited. In this study, the proton involved ORR (PI-ORR) on metal cathode (e.g., Pt) over BaZrO 3 (BZO) electrolyte is investigated using density functional theory (DFT) under moist atmosphere. Two scenarios are considered: one at relatively high temperature (900 K) in the presence of oxygen vacancy in BZO substrate and one at relatively low temperature (700 K) without oxygen vacancy. We systematically explored oxygen vacancy effects on adsorption sites and proton transfer pathways, calculated energy profiles and Gibbs free energies for elementary steps along the O 2 dissociated and the O 2 concerted reaction pathways. We also evaluated H 2 O impacts on intermediate oxygen species (*O and *OH) through Ab Initio molecular dynamics. These analyses revealed pathway-dependent reaction mechanisms and hydration effects at triple-phase boundary, advancing fundamental understanding of PI-ORR in metal cathode/Ba-based electrolyte systems for energy applications.

08 - HYDROGEN↗

DOE OSTI2020

The Effects of Field Line Curvature (FLC) Scattering on Ring Current Dynamics and Isotropic Boundary

Abstract In the ring current dynamics, various loss mechanisms contribute to the ring current decay, including losses to the upper atmosphere through particle precipitation. This study implements the field line curvature (FLC) scattering mechanism in a kinetic ring current model and investigates its role in precipitating ions into the ionosphere during the 17 March 2013 storm. Simulation results indicate that (1) the FLC scattering process exerts on energetic ions on the nightside where the magnetospheric configuration is more stretching. It is more effective on heavy ions (e.g., O + ). These ion losses thereafter lead to a faster recovery of the ring current. (2) The FLC‐associated ion precipitation mainly occurs in the outer region (L > 5 for protons and L > 4.5 for oxygen ions) on the nightside. The O + precipitation takes places in a wider region than protons although its intensity is much lower. Comparisons with POES observations suggest that more proton precipitation is needed in the inner region. This is probably caused by the less stretched configuration in the simulation that prevents more precipitation. It may also imply that other loss process is required in the model such as wave‐particle interactions. (3) The storm time precipitating proton flux of tens of keV due to the FLC scattering sometimes becomes comparable to that of electrons on the nightside, although electrons usually dominate the ionospheric energy deposition from the midnight eastward toward the dayside. (4) The FLC scattering process seems to be capable of explaining the formation of isotropic boundary in the ionosphere during the investigated event.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Polycaprolactone: A Promising Addition to the Sequential Infiltration Synthesis Polymer Family Identified through In Situ Infrared Spectroscopy

Infiltration of inorganic oxides inside polymers using sequential infiltration synthesis (SIS) is an effective method for creating materials for a broad range of applications. The reactions between various polymer functional groups and organometallic/inorganic precursors are unique, which makes it essential to understand the specific interactions for a range of precursors and polymers to enable predictive process design and to extend the utility of SIS to applications. In this paper, in situ Fourier transform infrared spectroscopy (FTIR) measurements have been performed during Al 2 O 3 and TiO 2 SIS in three different homopolymers: poly(methyl methacrylate) (PMMA), poly(epsilon-caprolactone) (PCL), and poly(2-vinylpyridine) (P2VP). From the FTIR intensity changes after precursor exposure and during the subsequent purge times, it is demonstrated quantitatively that the interaction dynamics and the stability of the intermediate complexes of these polymers with the metal precursors are substantially different. A key finding from this comparative study is that PCL interacts far more strongly with metal precursors, even though its carbonyl (C=O) and ester (C-O-R) functional groups are similar to those of the more weakly interacting PMMA. This behavior suggests that additional factors beyond the identity of the functional groups dictate how polymers interact with metal compounds in SIS. PCL, which has not previously been reported in SIS processes, may be an attractive polymeric template for implementing SIS with improved uniformity and cost-effectiveness.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Machine-learning based approach to examine ecological processes influencing the diversity of riverine dissolved organic matter composition

Dissolved organic matter (DOM) assemblages in freshwater rivers are formed from mixtures of simple to complex compounds that are highly variable across time and space. These mixtures largely form due to the environmental heterogeneity of river networks and the contribution of diverse allochthonous and autochthonous DOM sources. Most studies are, however, confined to local and regional scales, which precludes an understanding of how these mixtures arise at large, e.g., continental, spatial scales. The processes contributing to these mixtures are also difficult to study because of the complex interactions between various environmental factors and DOM. Here we propose the use of machine learning (ML) approaches to identify ecological processes contributing toward mixtures of DOM at a continental-scale. We related a dataset that characterized the molecular composition of DOM from river water and sediment with Fourier-transform ion cyclotron resonance mass spectrometry to explanatory physicochemical variables such as nutrient concentrations and stable water isotopes ( 2 H and 18 O). Using unsupervised ML, distinctive clusters for sediment and water samples were identified, with unique molecular compositions influenced by environmental factors like terrestrial input and microbial activity. Sediment clusters showed a higher proportion of protein-like and unclassified compounds than water clusters, while water clusters exhibited a more diversified chemical composition. We then applied a supervised ML approach, involving a two-stage use of SHapley Additive exPlanations (SHAP) values. In the first stage, SHAP values were obtained and used to identify key physicochemical variables. These parameters were employed to train models using both the default and subsequently tuned hyperparameters of the Histogram-based Gradient Boosting (HGB) algorithm. The supervised ML approach, using HGB and SHAP values, highlighted complex relationships between environmental factors and DOM diversity, in particular the existence of dams upstream, precipitation events, and other watershed characteristics were important in predicting higher chemical diversity in DOM. Our data-driven approach can now be used more generally to reveal the interplay between physical, chemical, and biological factors in determining the diversity of DOM in other ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Controlling the Self-Assembly of DNA Origami Octahedra via Manipulation of Inter-Vertex Interactions

Recent studies have demonstrated novel strategies for the organization of nanomaterials into three-dimensional (3D) ordered arrays with prescribed lattice symmetries using DNA-based self-assembly strategies. In one approach, the nanomaterial is sequestered into DNA origami frames or “material voxels” and then coordinated into ordered arrays based on the voxel geometry and the corresponding directional interactions based on its valency. While the lattice symmetry is defined by the valency of the bonds, a larger-scale morphological development is affected by assembly processes and differences in energies of anisotropic bonds. To facilely model this assembly process, we investigate the self-assembly behavior of hard particles with six interacting vertices via theory and Monte Carlo simulations and exploration of corresponding experimental systems. We demonstrate that assemblies with different 3D crystalline morphologies, but the same lattice symmetry can be formed depending on the relative strength of vertex-to-vertex interactions in orthogonal directions. We observed three distinct assembly morphologies for such systems: cube-like, sheet-like, and cylinder-like. A simple analytical theory inspired by well-established ideas in the areas of protein crystallization, based on calculating the second virial coefficient of patchy hard spheres, captures the simulation results and thus represents a straightforward means of modeling this self-assembly process. To complement the theory and simulations, experimental studies were performed to investigate the assembly of octahedral DNA origami frames with varying binding energies at their vertices. In conclusion, x-ray scattering confirms the robustness of the formed nanoscale lattices for different binding energies, while both optical and electron microscopy imaging validated the theoretical predictions on the dependence of the distinct morphologies of assembled state on the interaction strengths in the three orthogonal directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Direct observation of strong momentum-dependent electron-phonon coupling in a metal

Phonon scattering in metals is one of the most fundamental processes in materials science. However, understanding such processes has remained challenging and requires detailed information on interactions between phonons and electrons. We use an ultrafast electron diffuse scattering technique to resolve the nonequilibrium phonon dynamics in femtosecond–laser-excited tungsten in both time and momentum. We determine transient populations of phonon modes which show strong momentum dependence initiated by electron-phonon coupling. For phonons near Brillouin zone border, we observe a transient rise in their population on a timescale of approximately 1 picosecond driven by the strong electron-phonon coupling, followed by a slow decay on a timescale of approximately 8 picosecond governed by the weaker phonon-phonon relaxation process. We find that the exceptional harmonicity of tungsten is needed for isolating the two processes, resulting in long-lived nonequilibrium phonons in a pure metal. Our finding highlights that electron-phonon scattering can be the determinant factor in the phonon thermal transport of metals.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Understanding and Enhancing Silicon Nanoparticle Distribution during Electrode Processing

Silicon-dominant anodes are of great interest because of their potential to boost the cell-level energy of state-of-the-art Li-ion batteries. While silicon materials have been extensively studied, understanding interactions at the electrode level has recieved little attention, especially the coating process of Si particles, which plays an equally important role in unlocking the full potential of silicon anodes. Herein, the electrode processing of a Si-dominated anode (52.8 wt%, 3.5–4.5 mAh cm −2 ) is being investigated to understand the relationship of processing on the morphology and properties of Si anodes at the electrode level. It has been found that almost-undetectable Si agglomerates easily form during electrode processing, which grow into largeprotrusions after lithiation and trigger potential internal shorting and self-discharge problems. A facile slurry filtration step is proposed to homogenize the particle distribution within Si-dominant electrodes which improves the electrochemical performance and storage stability of Si-based Li ion batteries.

Wu, Bingbin↗

DOE OSTI2026

Hole Transfer to Carbazole Derivatives: Untold Story of “Self-Assembled Monolayers” Employed in “Halide Perovskite Solar Cells”

Carbazole derivatives, such as MeO-2PACz and 2PACz are known to improve the performance of halide perovskite solar cells by facilitating hole transfer. To assess their interaction with halide perovskites, this work probes the hole transfer from excited CsPbBr3 quantum dots to MeO-2PACz and 2PACz using emission spectroscopic and transient absorption techniques. The different oxidation potentials of these two carbazoles result in divergent interactions with CsPbBr 3 QDs. Whereas MeO-2PACz quenches the emission of CsPbBr 3 QDs, 2PACz enhances the emission by remediating the surface traps. Transient absorption studies confirm the formation of MeO-2PACz +• cation radical with characteristic absorption in the near IR region. No such oxidation process was observed with 2PACz. The mechanistic insights into the interaction of the two carbazole derivatives with excited perovskite nanocrystals will add another piece to the untold story behind the improved performance of perovskite photovoltaic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Chemical and Biological Catalysis for Plastics Recycling and Upcycling

Plastics pollution is causing an environmental crisis, prompting the development of new approaches for recycling, and upcycling. Here, we review challenges and opportunities in chemical and biological catalysis for plastics deconstruction, recycling, and upcycling. We stress the need for rigorous characterization and use of widely available substrates, such that catalyst performance can be compared across studies. Where appropriate, we draw parallels between catalysis on biomass and plastics, as both substrates are low-value, solid, recalcitrant polymers. Innovations in catalyst design and reaction engineering are needed to overcome kinetic and thermodynamic limitations of plastics deconstruction. Either chemical and biological catalysts will need to act interfacially, where catalysts function at a solid surface, or polymers will need to be solubilized or processed to smaller intermediates to facilitate improved catalyst–substrate interaction. Overall, developing catalyst-driven technologies for plastics deconstruction and upcycling is critical to incentivize improved plastics reclamation and reduce the severe global burden of plastic waste.

28 EE - Advanced Manufacturing Office (EE-5A)↗

DOE OSTI2024

Laser-Induced Photoreduction of Iron(III) Oxide Nanoparticles Enhanced by the Presence of Organic Chromophores

Light-induced electron transfer between chromophoric organic matter and Fe(III)-oxides lies at the heart of aqueous Fe(II) fluxes in the photic zone of natural systems. Understanding this photoreductive dissolution process is also essential for developing water purification techniques based on this class of materials. Previously, optical transient absorption spectroscopy (TAS) measurements revealed that sub-picosecond relaxation times of photo-excited rhodamine B (RhB) dye increased when sorbed onto hematite nanoparticles (HNPs), consistent with electron transfer to the oxide. Here, in the present study, we exploit time-resolved X-ray absorption spectroscopy (XAS) at the Fe K-edge to follow the Fe oxidation state for this same process to (i) confirm that RhB photoexcitation leads to interfacial electron transfer and Fe reduction; and (ii) quantify the lifetime of injected electrons as a function of solution conditions. Regardless of RhB dye availability and pH, direct band gap photoexcitation of HNPs yields an Fe(II)-like small polaronic absorption signature with a lifetime of ~ 1 ns, an order of magnitude longer than previously reported. However, when RhB is present at low pH under conditions where dye favorably interacts with the positively charged hematite surface, a second relaxation process approaching microsecond timescales is observed that likely represents back-reaction with the photoexcited adsorbed dye. At pH above neutral, the efficiency of the interfacial electron transfer is diminished by weaker interaction between sorbed dye and particle surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Pre- and post-processing of cluster galaxies out to 5 × R 200: the extreme case of A2670

ABSTRACT We study galaxy interactions in the large-scale environment around A2670, a massive (M200 = $8.5 \pm 1.2~\times 10^{14} \, \mathrm{{M}_{\odot }}$) and interacting galaxy cluster at z = 0.0763. We first characterize the environment of the cluster out to 5× R200 and find a wealth of substructures, including the main cluster core, a large infalling group, and several other substructures. To study the impact of these substructures (pre-processing) and their accretion into the main cluster (post-processing) on the member galaxies, we visually examined optical images to look for signatures indicative of gravitational or hydrodynamical interactions. We find that ∼21 per cent of the cluster galaxies have clear signs of disturbances, with most of those (∼60 per cent) likely being disturbed by ram pressure. The number of ram-pressure stripping candidates found (101) in A2670 is the largest to date for a single system, and while they are more common in the cluster core, they can be found even at >4 × R200, confirming cluster influence out to large radii. In support of a pre-processing scenario, most of the disturbed galaxies follow the substructures found, with the richest structures having more disturbed galaxies. Post-processing also seems plausible, as many galaxy–galaxy mergers are seen near the cluster core, which is not expected in relaxed clusters. In addition, there is a comparable fraction of disturbed galaxies in and outside substructures. Overall, our results highlight the complex interplay of gas stripping and gravitational interactions in actively assembling clusters up to 5 × R200, motivating wide-area studies in larger cluster samples.

Astronomy & Astrophysics↗

DOE OSTI2020

Roll-to-roll production of catalyst coated membranes for low-temperature electrolyzers

Here we demonstrate a roll-to-roll (R2R) process for direct coating of anode catalyst layers on a polymer electrolyte membrane for low-temperature water electrolysis. To develop this process, we studied catalyst ink formulation, ink-membrane interactions, and coating quality. The catalyst inks were a mixture of iridium oxide (IrO2) and Nafion in a water and alcohol dispersion medium. The type of alcohol (methanol, ethanol, propanols) and water-to-alcohol ratio were varied to determine their influence on membrane swelling, dispersion quality, and coatability. Interactions of the ink dispersion medium with the membrane were characterized using sessile-drop contact-angle measurements. These measurements show that the ratio of water to alcohol has a strong influence on how rapidly the dispersion media is absorbed by the membrane. Rheology of the catalyst inks was measured to understand the microstructure of the catalyst particles in the ink. This analysis found that 1-propanol leads to better dispersion of the IrO2 particles than ethanol. Small-scale coating samples were prepared to understand coating uniformity and formation of irregularities. Subsequently, two water/1-propanol ratios (90:10 and 75:25) were down-selected for large-scale R2R slot die coating. The R2R catalyst-coated membrane (CCM) coating process increased catalyst layer production throughput by over 500x compared to our standard lab-scale spray coating. The CCMs obtained from this process were tested as single-cell membrane electrode assemblies. They exhibited a cell voltage of 1.91 V at a current density of 2 A/cm2, which is comparable to spray-coated CCMs. In conclusion, the work presented here demonstrates a continuous, scalable manufacturing process that eliminates the need for the decal transfer step typically used in CCM production.

42 ENGINEERING↗

DOE OSTI2020

Search for new non-resonant phenomena in high-mass dilepton final states with the ATLAS detector

A search for new physics with non-resonant signals in dielectron and dimuon final states in the mass range above 2 TeV is presented. This is the first search for non-resonant signals in dilepton final states at the LHC to use a background estimate from the data. The data, corresponding to an integrated luminosity of 139 fb –1 , were recorded by the ATLAS experiment in proton-proton collisions at a center-of-mass energy of √s = 13 TeV during Run 2 of the Large Hadron Collider. The benchmark signal signature is a two-quark and two-lepton contact interaction, which would enhance the dilepton event rate at the TeV mass scale. To model the contribution from background processes a functional form is fit to the dilepton invariant-mass spectra in data in a mass region below the region of interest. It is then extrapolated to a high-mass signal region to obtain the expected background there. No significant deviation from the expected background is observed in the data. Upper limits at 95% CL on the number of events and the visible cross-section times branching fraction for processes involving new physics are provided. Observed (expected) 95% CL lower limits on the contact interaction energy scale reach 35.8 (37.6) TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Thermodynamic Modeling of Solid Flux Interactions with Molten Aluminum

Abstract Oxide and dross formation during aluminum melt processing results in a considerable amount of loss of metallic aluminum. The total melt loss generated during melt processing can be greatly reduced by efficient use of flux, particularly for melting aluminum scrap or secondary alloys. Effective use of cover fluxes can significantly reduce dross generation by creating a barrier between the metallic aluminum and the atmosphere. The amount of metallic aluminum trapped within the dross layer can also be reduced by up to 50% using drossing fluxes. However, reducing the industrial average melt loss has remained difficult. To evaluate flux ingredients used in the casting industry, computational thermodynamic software ThermoCalc was used to calculate the driving force for reactions between twenty-one flux ingredients and eighteen common alloying and impurity elements in foundry alloys. The thermodynamic calculations, combined with other properties, were used to provide a desirable list of cover and drossing ingredients, which are being experimentally validated.

Moodispaw, Michael P. (ORCID:0000000267635882)↗

DOE OSTI2023

Genomes to ecosystem function: Targeting critical knowledge gaps in methanogenesis and translation to updated global biogeochemical models

Natural freshwater temperate wetland systems currently represent the largest natural source of atmospheric methane, but are relatively understudied using systems biology tools (e.g. meta-omics) compared to other high producing methane systems (e.g. peat, tropical, or reconstructed wetlands). Using field investigations at the NOAA operated sentinel site on Lake Erie, methane producing activities and responses to geochemical conditions will be determined along seasonal and spatial gradients (Objective 1). Here, a combination of high-throughput activity and gas measurements, combined with high-resolution systems biology and analytical methods, will provide in depth knowledge of the microbiological, chemical, and physical constraints on methane production in wetlands. Using laboratory microcosms, the formation of anoxic microsites and their capacity to facilitate methane production in wetland soils will be simulated (Objective 2). This objective will validate the findings from the field investigations, offering a more controlled environment for teasing out the role of different yet interrelated variables. Lastly, these field and laboratory data will be used for multi-scale, process-level evaluation of an ecosystem biogeochemical model that accommodates these newly identified processes and parameterizes representation of these processes along relevant environmental gradients (Objective 3).This research will identify multiple interacting geochemical, ecological, and metabolic constraints that are poorly understood, oversimplified, or missing in global biogeochemical methane models. This proposal targets the role of oxygen limitation on methane processes in soil domains, to improve reactive transport models of microbial carbon cycling across terrestrial-aquatic soils and generate data on nutrient cycling activities in Great Lake wetlands. This information could provide new insights into the microbial controllers of Lake Erie eutrophication.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

High fidelity model of directed energy deposition: Laser-powder-melt pool interaction and effect of laser beam profile on solidification microstructure

Metal additive manufacturing technologies keep receiving a great deal of interest as well as strong requests to develop methods to link the process science to printed parts performance and understand how to overcome inherent limitations. Here, a high-fidelity model based on the multiphysics ALE3D code was developed to reproduce the directed energy deposition process down to the powder scale. This includes resolving the laser-powder-melt pool interactions (powder impingement and incorporation into melt pool, hydrodynamics flow condition and laser absorption inefficiencies) as well as the resulting solidification microstructure. This micrometer scale digital twin captured the effect of powder incorporation process and powder flow rate on porosity. Furthermore, it was used to explore how a ring laser beam profile instead of the standard Gaussian laser profile could decrease the thermal gradient along the solidification front in the melt pool, which in turn can increase propensity for more desirable equiaxed grains.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Buffering of Aerosol-Cloud Adjustments by Coupling Between Radiative Susceptibility and Precipitation Efficiency

Aerosol-cloud interactions (ACI) in warm clouds are the primary source of uncertainty in effective radiative forcing (ERF) during the historical period and, by extension, inferred climate sensitivity. The ERF due to ACI (ERFaci) is composed of the radiative forcing due to changes in cloud microphysics and cloud adjustments to microphysics. Here, we examine the processes that drive ERFaci using a perturbed parameter ensemble (PPE) hosted in CAM6. Observational constraints on the PPE result in substantial constraints in the response of cloud microphysics and macrophysics to anthropogenic aerosol, but only minimal constraint on ERFaci. Examination of cloud and radiation processes in the PPE reveal buffering of ERFaci by the interaction of precipitation efficiency and radiative susceptibility.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

The role of plasma–atom and molecule interactions on power & particle balance during detachment on the MAST Upgrade Super-X divertor

This paper shows first quantitative analysis of the detachment processes in the MAST Upgrade Super-X divertor (SXD). We identify an unprecedented impact of plasma-molecular interactions involving molecular ions (likely $D^+_2$), resulting in strong ion sinks (Molecular Activated Recombination—MAR), leading to a reduction of ion target flux. The MAR ion sinks exceed the divertor ion sources before electron-ion recombination (EIR) starts to occur, suggesting that significant ionisation occurs outside of the divertor chamber. In the EIR region, $T_e \ll 0.2$ eV is observed and MAR remains significant in these deep detached phases. The total ion sink strength demonstrates the capability for particle (ion) exhaust in the Super-X Configuration. Molecular Activated Dissociation is the dominant volumetric neutral atom creation process can lead to an electron cooling of 20% of $P_\mathrm{SOL}$. The measured total radiative power losses in the divertor chamber are consistent with inferred hydrogenic radiative power losses. This suggests that intrinsic divertor impurity radiation, despite the carbon walls, is minor in the divertor chamber. This contrasts previous TCV results, which may be associated with enhanced plasma-neutral interactions and reduced chemical erosion in the detached, tightly baffled SXD. The above observations have also been observed in higher heat flux (narrower SOL width) type I ELMy H-mode discharges. This provides evidence that the characterisation in this paper may be general.

plasma-molecular interactions↗