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At least 199 records · Page 11

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DOE OSTI2026

Ultrabroadband Spacetime Nanoscopy of Terahertz Polaritons in a van der Waals Cavity

Guiding, storing, and processing light at the nanoscale hinges on understanding how polaritons — hybrid quasiparticles of light and matter — propagate and interfere in both space and time. This work introduces a synchrotron-based technique, SYnchrotron SpaceTimE Mapping (SYSTEM), which captures real-time evolution of polariton wave packets with ∼10 nm spatial and sub-100 fs temporal resolution across an ultrabroadband 5–50 THz range. Here, SYSTEM directly visualizes the creation, interference, and decay of multiple high-quality Fabry-Pérot phonon polariton cavity modes in an α-MoO 3 microcavity. These real-space, real-time observations reveal wave-packet dynamics and cavity resonances with record-high quality factors (Q ≈ 100) in the single-digit terahertz regime near 9 THz. SYSTEM thus offers a powerful and broadly applicable platform for probing and engineering ultraslow, deeply subwavelength polaritons, opening new avenues for tailoring light–matter interactions and advancing next-generation THz nanophotonic technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application

Abstract Transition metal dichalcogenide (TMDCs) alloys could have a wide range of physical and chemical properties, ranging from charge density waves to superconductivity and electrochemical activities. While many exciting behaviors of unary TMDCs have been demonstrated, the vast compositional space of TMDC alloys has remained largely unexplored due to the lack of understanding regarding their stability when accommodating different cations or chalcogens in a single‐phase. Here, a theory‐guided synthesis approach is reported to achieve unexplored quasi‐binary TMDC alloys through computationally predicted stability maps. Equilibrium temperature–composition phase diagrams using first‐principles calculations are generated to identify the stability of 25 quasi‐binary TMDC alloys, including some involving non‐isovalent cations and are verified experimentally through the synthesis of a subset of 12 predicted alloys using a scalable chemical vapor transport method. It is demonstrated that the synthesized alloys can be exfoliated into 2D structures, and some of them exhibit: i) outstanding thermal stability tested up to 1230 K, ii) exceptionally high electrochemical activity for the CO 2 reduction reaction in a kinetically limited regime with near zero overpotential for CO formation, iii) excellent energy efficiency in a high rate Li–air battery, and iv) high break‐down current density for interconnect applications. This framework can be extended to accelerate the discovery of other TMDC alloys for various applications.

Hemmat, Zahra↗

DOE OSTI2021

Enabling Marine Energy Integration for Ocean Observing: Functional Requirements

Marine renewable energy (i.e., wave, tidal or ocean current, thermal gradient, and salinity gradient) or MRE can revolutionize ocean observing capabilities. Five use cases representing a range of ocean observing platforms were developed based on end-user feedback. Drawing from these use cases, common needs or functional requirements were developed to help guide the integration of MRE power delivery for ocean observation structures and functions. The functional requirements were determined from descriptions of the use cases, specifications of hardware that are used or closely associated with existing ocean observation platforms, and direct feedback from ocean observation sensor/platform developers and users. Twenty types of functional requirements were identified, including those associated with power and energy use; physical system requirements; temperature and depth; electrical, acoustic, and motion interference; and reliability. Each set of functional requirements is illustrated as features of the use cases. By defining functional requirements for MRE technology integration in ocean observing platforms, and focusing on end-user requirements, barriers to developing MRE-driven ocean observation missions can be reduced.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2020

Enabling Marine Energy Integration for Ocean Observing: Functional Requirements

Cavagnaro, Robert J.↗

DOE OSTI2024

Dynamic control of the spatial frequency content of an intense laser via intra-beam energy transfer

We present theory and simulations demonstrating that bandwidth-inducing optical smoothing techniques such as smoothing by spectral dispersion (SSD) can initiate intra-beam energy transfer (IBET) within a single beam. IBET consists of energy transfer between the different frequency components of the beam and results in a simultaneous and correlated redistribution of the temporal and spatial frequencies of the laser's electric field. We identify a threshold in bandwidth for IBET to occur and validate the theory with simulations. The bandwidth and the color cycling of SSD can result in IBET in conditions relevant for high-energy density experiments at the National Ignition Facility and Omega Laser. We show that IBET could be used to manipulate a laser's spatial frequency content within a plasma. In particular, this technique could be used to increase a laser's effective f-number, with potential applications for self-guiding in plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Tuning gold-based surface functionalization for streptavidin detection: A combined simulative and experimental study

A rationally designed gold-functionalized surface capable of capturing a target protein is presented using the biotin–streptavidin pair as a proof-of-concept. We carried out multiscale simulations to shed light on the binding mechanism of streptavidin on four differently biotinylated surfaces. Brownian Dynamics simulations were used to reveal the preferred initial orientation of streptavidin over the surfaces, whereas classical molecular dynamics was used to refine the binding poses and to investigate the fundamental forces involved in binding, and the binding kinetics. We assessed the binding events and the stability of the streptavidin attachment through a quartz crystal microbalance with dissipation monitoring (QCM-D). The sensing element comprises of biotinylated polyethylene glycol chains grafted on the sensor’s gold surface via thiol-Au chemistry. Finally, we compared the results from experiments and simulations. We found that the confined biotin moieties can specifically capture streptavidin from the liquid phase and provide guidelines on how to exploit the microscopic parameters obtained from simulations to guide the design of further biosensors with enhanced sensitivity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Coriolis forces modify magnetostatic ponderomotive potentials

It is possible to produce a ponderomotive effect in a plasma system without time-varying fields, if the plasma flows over spatial oscillations in the field. This can be achieved by superimposing a spatially oscillatory perturbation on a guide field, then setting up an electric field perpendicular to the guide field to drive flow over the perturbation. However, subtle distinctions in the structure of the resulting electric field can entirely change the behavior of the resulting ponderomotive force. Previous work has shown that, in slab models, these distinctions can be explained in terms of the polarization of the effective wave that appears in the co-moving frame. Here, we consider what happens to this picture in a cylindrical system, where the transformation to the co-moving (rotating) frame is not inertial. It turns out that the non-inertial nature of this frame transformation can lead to counterintuitive behavior, partly due to the appearance of parallel (magnetic-field-aligned) electric fields in the rotating frame even in cases where none existed in the laboratory frame. Apart from the academic interest of this study, the practical impact lies in being better able to anticipate the antenna configuration on the plasma periphery of a cylindrical plasma that will lead to optimal ponderomotive barrier formation in the interior plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

PRIME

SAND2021-0565 O PRIME is a modeling framework designed for the real-time characterization and forecasting of partially observed epidemics. The method is designed to help guide medical resource allocation in the early epoch of the outbreak. Characterization is the estimation of infection spread parameters using daily counts of symptomatic patients. The estimation problem is posed as one of Bayesian inference and solved using a Markov Chain Monte Carlo technique. The framework can accommodate multiple epidemic waves and can help identify different disease dynamics at the regional, state, and country levels. Examples are provided using publicly available COVID-19 data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Safta, Cosmin↗

DOE OSTI2024

Tuning Surface Adhesion Using Grayscale Electron-beam Lithography

Surface texturing of manufactured products tailors their properties, such as friction, adhesion, biocompatibility, or fluid interactions. However, advancements in this area are largely the result of trial-and-effort testing and generally lack a science-guided framework for determining the surface topography that will optimize performance. The present investigation explores grayscale electron-beam lithography as a means to create multiscale surface patterns to control surface performance. Here, we created and characterized a set of surface textures on a silicon wafer; the textures were superpositions of sine waves of varying wavelengths and amplitudes. First, the multiscale topography of the patterned surface was characterized, using profilometry and atomic force microscopy, to understand its fidelity to the designed-in pattern. The results of this analysis demonstrated how grayscale lithography accurately controlled the lateral size of features but was less precise on the vertical height of the surface, and also introduced inherent roughness below the scale of patterning. Second, a micromechanical tester was used to characterize the adhesion of the surfaces with large-scale polished silicon spheres. The results showed that adhesion could be tailored, with significant contribution from all of the designed-in length scales of topography. The strength of adhesion did not correlate with conventional roughness parameters but could be accurately modeled using simple numerical integration. Taken together, this investigation demonstrates the promise and challenges of grayscale e-beam lithography with multiscale patterns as a method for the tailoring of surface performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Cryogenic platform to investigate strong microwave cavity-spin coupling in correlated magnetic materials

We present a comprehensive exploration of loop-gap resonators for electron spin resonance (ESR) studies, enabling investigations into the hybridization of solid-state magnetic materials with microwave polariton modes. The experimental setup, implemented in a Physical Property Measurement System by Quantum Design, allows for measurements of ESR spectra at temperatures as low as 2 Kelvin. The versatility of continuous wave ESR spectroscopy is demonstrated through experiments on CuSO 4 •5H 2 O and MgCr 2 O 4 , showcasing the g-tensor and magnetic susceptibilities of these materials. The study delves into the challenges of fitting spectra under strong hybridization conditions and underscores the significance of proper calibration and stabilization. The detailed guide provided serves as a valuable resource for laboratories interested in exploring hybrid quantum systems through microwave resonators.

electron spin resonance spectroscopy↗

DOE OSTI2025

Reducing heat load density with asymmetric and inclined double-crystal monochromators: principles and requirements revisited

Asymmetric double-crystal monochromators (aDCMs) and inclined DCMs (iDCMs) can significantly expand the X-ray beam footprint and consequently reduce the heat load density and gradient. Based on rigorous dynamical theory calculations, the major principles and properties of aDCMs and iDCMs are presented to guide their design and development, particularly for fourth-generation synchrotrons. In addition to the large beam footprint, aDCMs have very large bandwidths (up to ∼10 eV) and angular acceptance, but the narrow angular acceptance of the second crystal requires precise control of the relative orientations and strains. Based on Fourier coupled-wave diffraction theory calculations, it is rigorously proved that the iDCM has almost the same properties as the conventional symmetric DCM, including the efficiency, angular acceptance, bandwidth, tuning energy range and sensitivity to misalignment. The exception is that, for the extremely inclined geometry that can achieve very large footprint expansion, the iDCM has (beneficially) a larger bandwidth and wider angular acceptance. Inclined diffraction has the `rho-kick effect' that can be cancelled by the second reflection of the iDCM (even with misalignment), except that inhomogeneous strains may cause non-uniform rho-kick angles. At present, fabrication/mounting-induced strains pose low risk since they can be controlled to <0.5 µrad over large areas. The only uncertain challenge is the thermally induced strains, yet it is estimated that these strains are naturally lowered by the large footprint and may be further mitigated by optimized cryogenic cooling to the 1–2 µrad level. Overall, aDCMs and iDCMs have more stringent requirements than normal DCMs, but they are feasible schemes in practice.

asymmetric monochromator↗

DOE OSTI2022

Majorana modes with side features in magnet-superconductor hybrid systems

Magnet-superconductor hybrid (MSH) systems represent promising platforms to host Majorana zero modes (MZMs), the elemental building blocks for fault-tolerant quantum computers. Theoretical description of such MSH structures is mostly based on simplified models, not accounting for the complexity of real materials. Here, based on density functional theory, we derive a superconducting 80-band model to study an MSH system consisting of a magnetic manganese chain on the s wave superconductor niobium. For a wide range of values of the superconducting order parameter, the system is a topological superconductor, with MZMs exhibiting non-universal spatial patterns and a drastic accumulation of spectral weight on both sides along the magnetic chain. These side feature states can be explained by an effective model which is guided by the ab initio results. Performing scanning tunneling spectroscopy experiments on the same system, we observe a spatial structure in the low-energy local density of states that is consistent with the theoretical findings. Our results open a first-principle approach to the discovery of topological superconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A Multicontinuum-Theory-Based Approach to the Analysis of Fiber-Reinforced Polymer Composites with Degraded Stiffness and Strength Properties Due to Moisture Absorption

Marine energy generation technologies such as wave and tidal power have great potential in meeting the need for renewable energy in the years ahead. Yet, many challenges remain associated with marine-based systems because of the corrosive environment. Conventional materials like metals are subject to rapid corrosive breakdown, crippling the lifespan of structures in such environments. Fiber-reinforced polymer composites offer an appealing alternative in their strength and corrosion resistance, but can experience degradation of mechanical properties as a result of moisture absorption. An investigation is conducted to test the application of a technique for micromechanical analysis of composites, known as multicontinuum theory and demonstrated in past works, as a mechanism for predicting the effects of prolonged moisture absorption on the performance of fiber-reinforced composites. Experimental tensile tests are performed on composite coupons with and without prolonged exposure to a salt water solution to obtain stiffness and strength properties. Multicontinuum theory is applied in conjunction with micromechanical modeling to deduce the effects of moisture absorption on the behavior of constituent materials within the composites. The results are consistent with experimental observations when guided by known mechanisms and trends from previous studies, indicating multicontinuum theory as a potentially effective tool in predicting the long-term performance of composites in marine environments.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Analysis of multi-electron, multi-step homogeneous catalysis by rotating disc electrode voltammetry: theory, application, and obstacles

Rotating disc electrode (RDE) voltammetry has been widely adopted for the study of heterogenized molecular electrocatalysts for multi-step fuel-forming reactions but this tool has never been comprehensively applied to their homogeneous analogues. Here, the utility and limitations of RDE techniques for mechanistic and kinetic analysis of homogeneous molecular catalysts that mediate multi-electron, multi-substrate redox transformations are explored. Using the ECEC' reaction mechanism as a case study, two theoretical models are derived based on the Nernst diffusion layer model and the Hale transformation. Current–potential curves generated by these computational strategies are compared under a variety of limiting conditions to identify conditions under which the more minimalist Nernst Diffusion Layer approach can be applied. Based on this theoretical treatment, strategies for extracting kinetic information from the plateau current and the foot of the catalytic wave are derived. RDEV is applied to a cobaloxime hydrogen evolution reaction (HER) catalyst under non-aqueous conditions in order to experimentally validate this theoretical framework and explore the feasibility of RDE as a tool for studying homogeneous catalysts. Importantly, analysis of the foot-of-the-wave via this theoretical framework provides rate constants for elementary reaction steps that agree with those extracted from stationary voltammetric methods, supporting the application of RDE to study homogeneous fuel-forming catalysts. Lastly, obstacles encountered during the kinetic analysis of cobaloxime, along with the voltammetric signatures used to diagnose this reactivity, are discussed with the goal of guiding groups working to improve RDE set-ups and help researchers avoid misinterpretation of RDE data.

08 HYDROGEN↗

DOE OSTI2025

Statistical model of the stimulated forward Brillouin scattering driven by a randomized laser beam in plasma

The modeling of a spatially incoherent laser beam remains a central problem of the parametric instabilities in the context of inertial confinement fusion. This letter gives a simplified and comprehensive overview of the recent analytical developments regarding the modeling of these laser beams and a comparison with a dedicated experiment. Our model accounts for the first time for the statistical standard deviation of the gain and accurately captures the entanglement between wave mixing processes and the speckle correlations thus resolving the longstanding contradictions between the random phase approximation and the model of independent speckles. It is successfully compared to a recent laser beam spray experiment and the associated paraxial simulations, demonstrating that backscattering predictions require accounting for the beam spray. Furthermore, our framework thus provides a way to evaluate and guide the analysis of parametric instabilities in high laser energy experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

New Insights from Legacy Seismic Data regarding Basalt Elevations and Variability on the Hanford Site

Migration of groundwater contaminants in the Gable Gap area of the Hanford Site in southeastern Washington State is strongly influenced by the distribution and permeability of basalts that lie beneath an unconfined aquifer. Locally, folding and faulting of the Columbia River Basalt associated with the Yakima fold and thrust belt followed by erosion due to the Lake Missoula floods resulted in a complex basalt surface that represents either an impermeable lower boundary to the unconfined aquifer system or localized regions of increased permeability that potentially promote communication between the unconfined aquifer system and deeper, confined aquifer systems. Paleo-channels carved into the basalt by floodwaters are thought to provide preferential flow paths for groundwater contaminants. In 2011, a seismic landstreamer campaign was carried out to image the basalt surface and produced pre-stack depth migrated p-wave reflection images. The reflection images identified two large troughs that may represent paleo-channels and several areas of possible faulting. Here, the streamer data are re-analyzed using refraction travel-time and Rayleigh wave dispersion analyses to obtain images of compressional and shear wave velocities within the suprabasalt sediment sections and the upper basalt surface. The combined interpretation of reflection and seismic velocity images shows complexity in the basalt velocity and elevation, which varies by 50 m or more within the study area. These results, along with other ongoing geophysical investigations, will be used to inform the site geologic model and potentially guide placement of future boreholes needed to quantify vertical flow between the confined and unconfined aquifers.

58 GEOSCIENCES↗

DOE OSTI2020

Automated Construction of Potential Energy Surfaces Suitable to Describe van der Waals Complexes with Highly Excited Nascent Molecules: The Rotational Spectra of Ar–CS( v ) and Ar–SiS( v )

Some reactions produce extremely hot nascent products which nevertheless can form sufficiently long-lived van der Waals (vdW) complexes—with atoms or molecules from a bath gas—as to be observed via microwave spectroscopy. Theoretical calculations of such unbound resonance states can be much more challenging than ordinary bound-state calculations depending on the approach employed. One encounters not just the floppy, and perhaps multiwelled potential energy surface (PES) characteristic of vdWs complexes, but in addition, one must contend with excitation of the intramolecular modes and its corresponding influence on the PES. Straightforward computation of the (resonance) rovibrational levels of interest, involves the added complication of the unbound nature of the wave function, often treated with techniques such as introducing a complex absorbing potential. Here, we have demonstrated that a simplified approach of making a series of vibrationally effective PESs for the intermolecular coordinates—one for each reaction product vibrational quantum number of interest—can produce vdW levels for the complex with spectroscopic accuracy. This requires constructing a series of appropriately weighted lower-dimensional PESs for which we use our freely available PES-fitting code AUTOSURF. The applications of this study are the Ar–CS and Ar–SiS complexes, which are isovalent to Ar–CO and Ar–SiO, the latter of which we considered in a previously reported study. Using a series of vibrationally effective PESs, rovibrational levels and predicted microwave transition frequencies for both complexes were computed variationally. A series of shifting rotational transition frequencies were also computed as a function of the diatom vibrational quantum number. The predicted transitions were used to guide and inform an experimental effort to make complementary observations. Comparisons are given for the transitions that are within the range of the spectrometer and were successfully recorded. Calculations of the rovibrational level pattern agree to within 0.2% with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Electron Mixing and Isotropization in the Exhaust of Asymmetric Magnetic Reconnection With a Guide Field

In this work, we investigate an exhaust crossing of asymmetric guide field reconnection observed by Magnetospheric Multiscale (MMS) mission at Earth's dayside magnetopause. One MMS spacecraft (MMS 4) observes multicomponent electron distributions, including two counterstreaming electron beams, while the other three MMS spacecraft, with a separation of ~30 km, record nearly isotropic electron distributions. As counterstreaming electrons are unstable for the electron two-stream instability, our observations suggest that the electrostatic waves generated by the fast-growing electron two-stream instability can contribute to the rapid isotropization of electron distributions in the reconnection exhaust, indicating that wave-particle interactions play an important role in electron dynamics.

58 GEOSCIENCES↗