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At least 703 records · Page 39

Environmental impact of solution pH on the formation and migration of iron colloids in deep subsurface energy systems

Deep subsurface stimulation processes often promote fluid-rock interactions that can lead to the formation of small colloidal particles that are suspected to migrate through the rock matrix, partially or fully clog pores and microfractures, and promote the mobilization of contaminants. Thus, the goal of this work is to understand the geochemical changes of the host rock in response to reservoir stimulation that promote the formation and migration of colloids. Two different carbonate-rich shales were exposed to different solution pHs (pH = 2 and 7). In this study, iron and other mineral transformations at the shale-fluid interface were first characterized by synchrotron-based XRF mapping. Then, colloids that were able to migrate from the shale into the bulk fluid were characterized by synchrotron-based extended X-ray absorption structure (EXAFS), scanning electron microscopy (SEM), and single-particle inductively coupled plasma time-of-flight mass spectrometry (sp-icpTOF-MS). When exposed to the pH = 2 solution, extensive mineral dissolution and secondary precipitation was observed; iron-(oxyhydr)oxide colloids colocated with silicates were observed by SEM at the fluid-shale interfaces, and the mobilization of chromium and nickel with these iron colloids into the bulk fluid was detected by sp-icpTOF-MS. Iron EXAFS spectra of the solution at the shale-fluid interface suggests the rapid (within minutes) formation of ferrihydrite-like nanoparticles. Thus, we demonstrate that the pH neutralization promotes the mobilization of existing silicate minerals and the rapid formation of new iron colloids. These Fe colloids have the potential to migrate through the shale matrix and mobilize other heavy metals (such as Cr and Ni, in this study) and impacting groundwater quality, as well produced waters from these hydraulic fracturing operations.

54 ENVIRONMENTAL SCIENCES↗

Serendipita indica Drives Sulfur-Related Microbiota in Enhancing Growth of Hyperaccumulator Sedum alfredii and Facilitating Soil Cadmium Remediation

Endophytic fungus Serendipita indica can bolster plant growth and confer protection against various biotic and abiotic stresses. However, S. indica -reshaped rhizosphere microecology interactions and root-soil interface processes in situ at the submicrometer scale remain poorly understood. Here, we combined amplicon sequencing and high-resolution nano X-ray fluorescence (nano-XRF) imaging of the root-soil interface to reveal cadmium (Cd) rhizosphere processes. S. indica can successfully colonize the roots of Sedum alfredii Hance, which induces a remarkable increase in shoot biomass by 211.32% and Cd accumulation by 235.72%. Nano-XRF images showed that S. indica colonization altered the Cd distribution in the rhizosphere and facilitated the proximity of more Cd and sulfur (S) to enter the roots and transport to the shoot. Furthermore, the rhizosphere-enriched microbiota demonstrated a more stable network structure after the S. indica inoculation. Keystone species were strongly associated with growth promotion and Cd absorption. For example, Comamonadaceae are closely related to the organic acid cycle and S bioavailability, which could facilitate Cd and S accumulation in plants. Meanwhile, Sphingomonadaceae could release auxin and boost plant biomass. In summary, we construct a mutualism system for beneficial fungi and hyperaccumulation plants, which facilitates high-efficient remediation of Cd-contaminated soils by restructuring the rhizosphere microbiota.

60 APPLIED LIFE SCIENCES↗

Post-Mortem Characterization of Cerium Speciation in Molten Calcium Chloride

Abstract Advancing radiochemistry and nuclear materials science requires understanding actinide interactions with molten salts, which are used in next-generation nuclear reactors and for processing of actinides to recover useful fissile material. Understanding chemical interactions of actinides with molten salts has been limited by challenges in developing spectroscopic and X-ray techniques that are compatible with the high temperatures necessary to study molten salts. In this work, interactions of CeO2 (serving as a nonradioactive surrogate for uranium and plutonium) with CaCl2 are characterized following heating. Scanning electron microscopy indicates CeO2 morphological changes from small (<1 μm) particles to 3–5 μm sheets. Powder X-ray diffraction and infrared and Raman spectroscopies show the formation of CeOCl at higher (850–1050 °C) temperatures. In the absence of a chemical reducing agent, it was found that a high-temperature, low-oxygen environment is the key to the formation of oxychloride and that oxychloride formation is inhibited by annealing the CeO2 starting material. Lastly, thermal analysis revealed lowering of the melting point of CaCl2 after heating with CeO2. In all, this work identifies applicable spectroscopic techniques to target studies of heavy elements in molten salt environments and highlights the relationship between chemical speciation and melting behavior, a key thermophysical property.

Kelly, Sheridon N. [Lawrence Livermore National La↗

Exciton-Phonon Coupling and Carrier Relaxation in PbS Quantum Dots: The Case of Carboxylate Ligands

Some ligand-nanocrystal combinations exhibit rapid cooling of highly excited electronic states while other nanocrystal/shell combinations do not appear to have this effect. There remains a need to identify the distinguishing properties of ligand-nanocrystal interactions that avoid such rapid relaxation processes to guide the design of colloidal quantum dots (QDs) that take advantage of multiple exciton generation or hot-carrier extraction processes. Here, we use mid-infrared transient absorption spectroscopy to investigate the influence that carboxylate ligands with distinct excited state surface chemistries has on exciton-phonon coupling and hot exciton relaxation in PbS quantum dot (QD) films. Our findings reveal that despite significant differences in the excited state surface chemistry of oleate (OA) and iodide/mercaptopropionic acid (I-/MPA) ligands, PbS QD films passivated with both ligand types exhibit identical electronic relaxation rates and exciton-phonon coupling strengths within experimental precision. The data suggest that the inorganic lattice is the principal source of exciton-phonon coupling that influences hot exciton relaxation, rather than the vibronic modes of carboxylate ligands. The size-dependent nature of the exciton-phonon coupling strength is consistent with the localization of charge on the QD surfaces, which enhances the mixing of electronic and nuclear coordinates particularly when the electronic states are more quantum confined in smaller nanocrystals.

14 SOLAR ENERGY↗

Specific Ion Effects in Lanthanide–Amphiphile Structures at the Air–Water Interface and Their Implications for Selective Separation

The use of surfactants to attract dissolved ions to water surfaces and interfaces is an essential step in both solvent-based and solvent-free separation processes. Here, we have studied the interactions of lanthanide ions in the aqueous subphase with monolayers of dihexadecyl phosphate at air–water interfaces. With heavier lanthanides (atomic number Z ≥ 65) in the subphase, the floating layer can be compressed to an area/molecule of about half the molecular cross section, indicating bilayer formation. X-ray fluorescence and reflectivity data support this conclusion. In the presence of lighter lanthanides (Z < 65), only monolayers are observed. Subphase-concentration-dependent studies using Er 3+ (heavier) and Nd 3+ (lighter) lanthanides show a stepwise progression, with ions attaching to the monolayer only when the solution concentration is >3 × 10 –7 M. Above ~10 –5 M, bilayers form but only in the presence of the heavier lanthanide. Grazing incidence X-ray diffraction shows evidence of lateral ion–ion correlations in the bilayer structure but not in monolayers. Explicit solvent all-atom molecular dynamics simulations confirm the elevated ion–ion correlation in the bilayer system. This bilayer structure isolates heavier lanthanides but not lighter lanthanides from an aqueous solution and is therefore a potential mechanism for the selective separation of heavier lanthanides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tight Coupling of Surface and In-Plant Biochemistry and Convection Governs Key Fine Particulate Components over the Amazon Rainforest

We report that throughout the troposphere over the Amazon rainforest, isoprene epoxydiol-secondary organic aerosols (IEPOX-SOA) are key components of submicrometer particle mass. IEPOX-SOA is thought to form by multiphase chemical pathways in the atmosphere, but using detailed model simulations, we show that these pathways are strongly inhibited by the solid particle phase state prevailing in the upper troposphere. We find that 2-methyltetrol gases formed by in-plant biochemical oxidation pathways, their partitioning to fine particles, and dissolution in cloud droplets can explain over 90% of IEPOX-SOA mass concentrations in the upper troposphere. In agreement with previous PM10 chiral measurements, our simulations indicate that plant biochemical processes are the dominant source of particulate 2-methyltetrols in the lower troposphere as well (>70%). Our results imply that in-plant biochemistry plays a central but previously unidentified role in aerosol processes and atmosphere-biosphere-climate interactions over the rainforest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Amine-Assisted Ligand-Exchange Method to Enhance Photovoltaic Parameters in FAPbI3 Nanocrystal Solar Cells

Perovskite colloidal nanocrystals (PeNCs) have exceptional optoelectronic properties and phase stability, making them promising for photovoltaic applications. However, insulating ligands on PeNC surfaces limit the current density and reduce the power conversion efficiency (PCE) in PeNC solar cells (SCs). This study introduces an amine-assisted ligand-exchange (ALE) strategy using 3-phenyl-1-propylamine (3P1P) to effectively remove long ligands from PeNC films. ALE reduced long-chain ligand density without increasing the number of defect states and therefore reduced the exciton-binding energy of FAPbI3 NC films. These changes facilitated exciton dissociation and charge transport in FAPbI3 PeNC SCs. The facilitation of exciton dissociation was due to the increased magnetic dipole interaction between excitons after the ALE process. The use of ALE achieved FAPbI3 PeNC SCs that had an improved short-circuit current density of 17.98 mA/cm2 and a PCE of 15.56% with improved stability after the treatment and negligible hysteresis. This work provides new insight into engineering PeNC films.

amines↗

SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling

The stabilization and enhanced performance of lithium metal batteries (LMBs) depend on the formation and evolution of the Solid Electrolyte Interphase (SEI) layer as a critical component for regulating the Li metal electrodeposition processes. This study employs a first-principles kinetic Monte Carlo (kMC) model to simulate the SEI formation and Li + electrodeposition processes on a lithium metal anode, integrating both the electrochemical electrolyte reduction reactions and the diffusion events giving place to the SEI aggregation processes during battery charge and discharge processes. The model replicates the competitive interactions between organic and inorganic SEI components, emphasizing the influence of the cycling regime. Results indicate that grain boundaries within the SEI facilitate faster lithium-ion transport compared to crystalline regions, crucial for improving the performance and stability of LMBs. The findings underscore the importance of dynamic SEI modeling for further development of next-generation high-energy-density batteries.

25 ENERGY STORAGE↗

Pt Particles on a Dynamic TiO 2 Support in Near-Ambient Conditions−Disentangling Size, Pressure, and Support Effects

Platinum particles on reducible oxides are known to form complex and highly dynamic catalyst systems at elevated pressures and temperatures, often adopting active structures that differ from those found at room temperature and under ultrahigh vacuum (UHV). Here, we study the oxidation and structural evolution of subnanometer Pt clusters and nanoparticles supported on rutile TiO 2 (110) across an oxygen pressure range from UHV to 0.1 mbar, using near-ambient pressure X-ray photoelectron spectroscopy (NAP-XPS), scanning tunneling microscopy (STM) under UHV and NAP conditions, and low-energy ion scattering (LEIS). Our results reveal distinct differences in oxidation behavior and thermal stability between Pt nanoparticles and clusters, which are further modulated by the support stoichiometry and oxygen pressure. Small Pt clusters become oxidized even at room temperature but are susceptible to accelerated sintering in 0.1 mbar O 2 at elevated temperatures. In contrast, well-crystallized Pt nanoparticles on near-stoichiometric TiO 2 show weaker oxidation. On a reduced, defective TiO 2 support, Pt instead quickly becomes deeply buried by new titania layers, which are formed during support reoxidation. This process appears to result primarily from interactions of the support with the gas phase, unlike the classical, selflimited encapsulation that is induced by the strong metal−support interaction (SMSI). Finally, we address the full complexity of real catalysts in a direct side-by-side comparison of the single-crystalline model system with a Pt-loaded TiO 2 powder catalyst (P25). We conclude that the stoichiometry of the model supports must be carefully chosen and controlled to accurately reproduce the expected state of powder supports during redox reactions.

metal nanoparticles↗

Spontaneous imbibition in a square tube with corner films: theoretical model and numerical simulation

Spontaneous imbibition in an angular tube with corner films is a fundamental problem in many scientific and engineering processes. In this paper, a modified interacting capillary bundle model is developed to describe the liquid imbibition dynamics in a square tube with corner films. The square tube is decomposed into several interacting sub-capillaries and the local capillary pressure in each sub-capillary is derived based on the specific shape of its meniscus. The conductance of each sub-capillary is calculated using single-phase lattice Boltzmann simulation. The modified interacting capillary bundle model and color-gradient lattice Boltzmann method are used to simulate the liquid imbibition dynamics in the square tube with different fluid properties. The predictions by the modified interacting capillary bundle model match well with the lattice Boltzmann simulation results for different conditions, demonstrating the accuracy and robustness of the interacting capillary bundle model to describe the imbibition dynamics with corner films. In addition, the interacting capillary bundle model is helpful to investigate the mechanisms during spontaneous imbibition and the influences of fluid viscosity, surface tension, wetting phase contact angle and gravity on imbibition dynamics. Finally, a universal scaling law of imbibition dynamics for the main meniscus is developed and the scaling law for arc meniscus is also analyzed.

42 ENGINEERING↗

Mapping Philadelphia's Floodscape: A 35‐Year Analysis of Coastal Urban Flood Hazards and Drivers

Low-lying coastal urban cities face significant flooding risks from river flooding (fluvial), storm surges and high tides (coastal), and intense local rainfall (pluvial). Accurately assessing these hazards requires modeling frameworks capable of capturing both the individual and combined effects of multiple flood drivers, as well as the diversity of flood scenarios that can arise from their interactions. In this study, we implemented a physics-based, high-resolution modeling approach to assess flood hazards in Philadelphia, PA, a coastal city exemplifying multi-driver flood risks over multiple decades (1985–2019), by simulating a wide range of flood events at a 10-m resolution. By integrating watershed, coastal, and urban flood models, we explicitly resolved the interaction between fluvial, pluvial, and coastal processes across the city. From these simulations, we identified flood hazard hotspots and systematically attributed the primary drivers of flooding for each event. The results suggested that 44% of Philadelphia's flood events were compound floods, primarily driven by fluvial-surge and fluvial-pluvial combinations. Notably, 77% of these events involved fluvial flooding, either as a single flood driver or in combination with other drivers, underscoring the dominant role of riverine processes in the city's flood hazard. Overall, this study demonstrates the value of a comprehensive, process-based approach for urban flood hazard assessment and highlights the importance of considering the full spectrum of flood scenarios to inform targeted and adaptive flood management strategies in coastal cities.

Compound flooding↗

Alkali cation stabilization of defects in 2D MXenes at ambient and elevated temperatures

Transition metal carbides have been adopted in energy storage, conversion, and extreme environment applications. Advancements in their 2D counterparts, known as MXenes, enable the design of unique structures at the ~1 nm thickness scale. Alkali cations have been essential in MXenes manufacturing processing, storage, and applications, however, exact interactions of these cations with MXenes are not fully understood. In this study, using Ti 3 C 2 T x , Mo 2 TiC 2 T x , and Mo 2 Ti 2 C 3 T x MXenes, we present how transition metal vacancy sites are occupied by alkali cations, and their effect on MXene structure stabilization to control MXene’s phase transition. We examine this behavior using in situ high-temperature x-ray diffraction and scanning transmission electron microscopy, ex situ techniques such as atomic-layer resolution secondary ion mass spectrometry, and density functional theory simulations. In MXenes, this represents an advance in fundamentals of cation interactions on their 2D basal planes for MXenes stabilization and applications. Broadly, this study demonstrates a potential new tool for ideal phase-property relationships of ceramics at the atomic scale.

42 ENGINEERING↗

Ultranarrow bright single-photon emitters in diamond with strong broadband phonon decoupling

Single-photon emitters are fundamental building blocks for quantum information processing, communication and sensing. However, unwanted interactions with bulk phonons in their host environment strongly limit their coherence and controllability. We report single color centers in nanodiamonds that are strongly and comprehensively decoupled from the bulk phononic environment. The color centers feature record-narrow linewidths down to 0.3 nm at room temperature and stable, bright emission, exceeding 10 Mcps in saturation. Notably, the bulk phonon sideband is almost entirely suppressed, revealing the presence of a single localized vibrational mode outside the diamond phonon band. Our observations and simulations point towards a unique mechanism for phonon decoupling in common wide-gap materials, based on a strongly radiative orbital transition coupled to a localized vibrational mode. The new color center enables qualitatively higher performance for applications in quantum networks and nanoscale sensing, and the exploration of new physical resources associated with vibrational states.

Sahoo, Swetapadma [ORNL]↗

The effect of oxygen concentration on the speciation of laser ablated uranium

Abstract In order to model the fate and transport of particles following a nuclear explosion, there must first be an understanding of individual physical and chemical processes that affect particle formation. One interaction pertinent to fireball chemistry and resultant debris formation is that between uranium and oxygen. In this study, we use laser ablation of uranium metal in different concentrations of oxygen gas, either 16 O 2 or 18 O 2 , to determine the influence of oxygen on rapidly cooling uranium. Analysis of recovered particulates using infrared absorption and Raman spectroscopies indicate that the micrometer-sized particulates are predominantly amorphous UO x (am-UO x , where 3 ≤ x ≤ 4) and UO 2 after ablation in 1 atm of pure O 2 and a 1% O 2 /Ar mixture, respectively. Energy dispersive X-ray spectroscopy (EDS) of particulates formed in pure O 2 suggest an O/U ratio of ~ 3.7, consistent with the vibrational spectroscopy analysis. Both am-UO x and UO 2 particulates convert to α-U 3 O 8 when heated. Lastly, experiments performed in 18 O 2 environments show the formation of 18 O-substituted uranium oxides; vibrational frequencies for am-U 18 O x are reported for the first time. When compared to literature, this work shows that cooling timescales can affect the structural composition of uranium oxides (i.e., crystalline vs. amorphous). This indicator can be used in current models of nuclear explosions to improve our predicative capabilities of chemical speciation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strong Effect of Nonpolar Solvent Molecular Structure on CdSe Nanoplatelet Stacking

We report a drastic difference in stacking behavior of oleic acid-stabilized 4-monolayer (4 ML) CdSe nanoplatelets (NPLs) in toluene and methylcyclohexane (MCH), two nonpolar solvents that differ in the conformational flexibility of their molecules. Using liquid cell transmission electron microscopy (TEM) and small angle scattering (SAXS) techniques, we show that NPLs form microns-long ribbons consisting of 4 ML CdSe NPLs in toluene, the solvent widely used to form stable colloidal solutions of a broad range of quasi-spherical nanoparticles. In contrast, 4 ML CdSe NPLs are well dispersed in MCH. The difference in stacking behavior of NPLs in toluene and MCH suggests that the conformational flexibility of the solvent molecules, such as the ability to adopt multiple chair conformations, modulates nanoplatelet interactions. Molecular dynamics (MD) simulations reveal that solvent molecules subtly alter the structure of the organic ligand shell. These solvent-dependent changes propagate to the inorganic core, modulating the degree of CdSe nanoplatelet (NPL) twisting and, consequently, the properties of the nanoparticles. We show that toluene better solvates oleate ligands while MCH induces a bimodal oleate span distribution, which can lead to increased solubility of CdSe NPLs. In addition, the solvent can also influence the inorganic core, which, in turn, can modify the nanoparticle properties. We demonstrate that destabilization of toluene solution containing ribbons of 4 ML CdSe NPLs without CdS shells results in the formation of NPL assemblies with amplified spontaneous emission (ASE) with a low threshold of 14 µJ cm−2 that is comparable with that of CdSe/CdS core/shell NPLs. Our results emphasize that the solvent plays a major role in mediating interactions between NPLs and hence their processability for fabrication of functional structures.

CdSe↗

Scintillator detector characterization for laser-driven proton beam imaging

The spatial resolution and imaging characteristics of plastic scintillators are characterized using laser-driven proton beams. Laser-driven proton beams typically have broad energy spectra and are accompanied by relativistic electrons and high-energy photons, both potentially contributing to background noise. Different types and thicknesses of Eljen Technology scintillators are compared to determine their intrinsic point spread function. Point-projection imaging of a mesh is used to compare the imaging resolution of the scintillator to the usual imaging detector, radiochromic film, and is found to be reasonably comparable and sufficient for many experimental applications.

47 OTHER INSTRUMENTATION↗

A driven Kerr oscillator with two-fold degeneracies for qubit protection

We present the experimental finding of multiple simultaneous two-fold degeneracies in the spectrum of a Kerr oscillator subjected to a squeezing drive. This squeezing drive resulting from a three-wave mixing process, in combination with the Kerr interaction, creates an effective static two-well potential in the phase space rotating at half the frequency of the sinusoidal drive generating the squeezing. Remarkably, these degeneracies can be turned on-and-off on demand, as well as their number by simply adjusting the frequency of the squeezing drive. We find that when the detuning Δ between the frequency of the oscillator and the second subharmonic of the drive equals an even multiple of the Kerr coefficient K , Δ / K = 2 m , the oscillator displays m + 1 exact, parity-protected, spectral degeneracies, insensitive to the drive amplitude. These degeneracies can be explained by the unusual destructive interference of tunnel paths in the classically forbidden region of the double well static effective potential that models our experiment. Exploiting this interference, we measure a peaked enhancement of the incoherent well-switching lifetime, thus creating a protected cat qubit in the ground state manifold of our oscillator. Our results illustrate the relationship between degeneracies and noise protection in a driven quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modeling ammonia-fueled co-flow dual-channel protonic-ceramic fuel cells

This paper reports the model development for a dual-channel protonic-ceramic fuel cell (PCFC) operating on ammonia fuel. The model considers the coupled interactions of several physical and chemical processes, including three-dimensional heat conduction within the bipolar plates and the membrane-electrode assembly (MEA), one-dimensional flow within the fuel and air channels, detailed heterogeneous catalytic reactions within the porous composite anode structure, Butler–Volmer representation of the charge-transfer chemistry, and Nernst–Planck transport of three charged defects (protons, oxygen vacancies, and small polarons) within the dense electrolyte membrane. The membrane-electrode assembly is composed of a Ni-BCZYYb (BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3-δ ) anode, a BCZYYb electrolyte membrane, and a BCFZY (BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ ) cathode. Chemical and physical parameters for the MEA model are established using previously published button-cell data. One aspect of the study is to investigate the partial ammonia decomposition upstream of the fuel cell. Such fuel cracking increases the H 2 content of the fuel entering the PCFC, which may have benefits. However, endothermic ammonia pyrolysis within the composite anode structure assists with thermal control of the cell. The dual-channel model can be considered as the unit cell of a full fuel-cell stack.

25 ENERGY STORAGE↗