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DOE OSTI2025

On-demand magnon resonance isolation in cavity magnonics

Cavity magnonics is a promising field focusing on the interaction between spin waves (magnons) and other types of signal. In cavity magnonics, isolation of magnons from the cavity to allow signal storage and processing fully in the magnonic domain is highly desired, but its realization is often hindered by the lack of necessary tunability of the interaction. This work shows that by using the collective mode of two yttrium iron garnet spheres and applying Floquet engineering, magnonic signals can be switched on demand to a magnon dark mode that is protected from the environment, enabling a variety of manipulation over the magnon dynamics. Furthermore, our demonstration can be scaled up to systems with an array of magnonic resonators, paving the way for large-scale programmable hybrid magnonic circuits.

42 ENGINEERING↗

DOE OSTI2020

Laser Powder Bed Fusion Additive Manufacturing In-Process Monitoring and Optimization Using Thermionic Emission Detection

In this project, the emission of electrons during laser powder bed fusion additive manufacturing was identified and investigated to resolve the underlying dynamics driven by laser-material interactions. Laser powder bed fusion involves the selective laser melting of metal powder particles layer by layer which fuse together forming a larger 3D structure. Laser-based additive manufacturing approaches such as laser powder bed fusion hold the potential to revolutionize manufacturing of complex metal components in the aerospace, medical, and automotive industries. However, the difficulty in producing defect-free components by metal 3D printing is a major hurdle for widespread commercial adoption. This project resolved important dynamics in laser powder bed fusion including the identification of plasma formation mechanisms, transitions between laser-induced melting modes and stochastic precursors to defect formation. These findings were realized through implementation of electronic sensing diagnostics into an existing testbed system and harnessing capabilities developed for the time dependent analysis of laser powder bed fusion datasets. Importantly, the results advance our understanding of laser-material interactions and reveal that detection of thermionic emission can also resolve information critical to optimization of the laser powder bed fusion fabrication process. The findings are critical for advancing our fundamental understanding of the laser powder bed fusion process and can help assure the requisite fidelity of fabricated components.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Collective Neutrino Oscillations and Heavy-element Nucleosynthesis in Supernovae: Exploring Potential Effects of Many-body Neutrino Correlations

In high-energy astrophysical processes involving compact objects, such as core-collapse supernovae or binary neutron star mergers, neutrinos play an important role in the synthesis of nuclides. Neutrinos in these environments can experience collective flavor oscillations driven by neutrino–neutrino interactions, including coherent forward scattering and incoherent (collisional) effects. Recently, there has been interest in exploring potential novel behaviors in collective oscillations of neutrinos by going beyond the one-particle effective or "mean-field" treatments. Here, we seek to explore implications of collective neutrino oscillations, in the mean-field treatment and beyond, for the nucleosynthesis yields in supernova environments with different astrophysical conditions and neutrino inputs. We find that collective oscillations can impact the operation of the νp-process and r-process nucleosynthesis in supernovae. The potential impact is particularly strong in high-entropy, proton-rich conditions, where we find that neutrino interactions can nudge an initial νp-process neutron-rich, resulting in a unique combination of proton-rich low-mass nuclei as well as neutron-rich high-mass nuclei. We describe this neutrino-induced neutron-capture process as the "νi-process." In addition, nontrivial quantum correlations among neutrinos, if present significantly, could lead to different nuclide yields compared to the corresponding mean-field oscillation treatments, by virtue of modifying the evolution of the relevant one-body neutrino observables.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Dataset, Code, and Models for Training Deep Learning Potentials for Low Temperature Plasma-Surface Interactions

This repository contains datasets, training scripts, and finished models, and test simulations used in the development of DeepREBO— a machine-learned interatomic potential trained to emulate the REBO2 empirical potential. The data was generated to study deep potential development for simulations of plasma-surface interactions. It uses an active learning framework, starting from a minimal dataset and iteratively expanding it. Included are those generated datasets, the trained models, and simulations used to evaluate the performance of the training process. This resource supports reproducibility and provides a reference framework for training deep potentials in plasma-surface interaction studies.

active learning↗

DOE OSTI2025

Self-Consistent Relativistic Electron Scattering using the Sherlock Scattering Model for X-ray Diagnostics

We present on a new, self-consistent, arbitrary-temperature Romberg integration scheme for modeling electron scattering in materials in a LANL Lagrangian Shock Hydro (LSH) code. Electron beam-target interactions are fundamental to a wide range of scientific and technological applications. When high-energy electron beams hit their target, they may scatter, deposit energy, or ionize the source. These processes govern the behavior and outcomes in nanotechnology manufacturing, electron microscopy, and modern X-ray diagnostics. Simulating these interactions is essential for interpreting experimental results, predicting material responses, and designing efficient tools and experiments. At Los Alamos, this is done using a LSH code, which is a multi-dimension, multi-material, massively parallel, multi-physics code used to simulate applications from asteroid impacts to electron beam interactions. By effectively and efficiently modeling the way that electrons scatter from the beam we can bolster these simulations and more accurately predict experimental outcomes. The model currently implemented in the LSH of interest is based on work by Papp and does not self-consistently preserve momentum in the slightly relativistic regime; here we adopt a model proposed by Braams and Karney and implement a Romberg integration scheme to compute the diffusion tensor. In this paper we will provide background on the Braams-Karney diffusion tensor as well as the Romberg integration scheme we employed to numerically solve for it. We will show that our integration scheme is accurate in solving for the set of scalar potentials used to re-express the diffusion tensor in differential form, and in solving for the diffusion coefficients in the larger LSH code. By using this diffusion tensor rather than the existing Papp one, and numerically integrating it with a Romberg method, we produce much more accurate, self-consistent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Temporal and Spatial Evolution of Non-Elastic Strain Accumulation in Stanstead Granite During Brittle Creep

Understanding the long-term behavior of brittle rocks requires fundamental consideration of time-dependent strain evolution and brittle creep processes. Previous studies have evaluated sub-critical crack growth during time-dependent deformation and damage evolution in brittle rocks; however, there is an incomplete knowledge of how damage evolves spatially and temporally within the body of intact rocks, where distributed regions of damage interact and coalesce during creep. This paper presents laboratory research focusing on evaluating brittle creep damage processes in Stanstead granite (SG) using 2-dimensional digital image correlation (2D-DIC). In the laboratory, the prismatic SG specimens were loaded beyond an estimated Crack Damage stress threshold (CD) level and then maintained a constant stress to initiate the creep process. DIC was used to characterize full-field spatiotemporal strain evolution, which was then interpreted in the context of local regions of “damage”, determined according to a strain-based criterion. Here, a method was proposed for identifying “existing” and “new” damage regions over specified intervals during the test, followed by spatial clustering of these regions to assess their spatiotemporal evolution. The clustering analysis results demonstrated the extension of existing damage regions was the main damage process during brittle creep, which is consistent with existing models of sub-critical crack growth. In addition, temporal analysis of tensile and shear strains on a point-by-point basis revealed both new damage formation and the strain concentration within existing damaged regions significantly contribute to overall specimen strain during primary creep. In contrast, during secondary creep, increases in specimen deformation are influenced by the accumulation of strains within already damaged regions.

58 GEOSCIENCES↗

DOE OSTI2024

Developing an Interactive OpenMP Book with Large Language Models

Abstract. This paper presents an approach to authoring a textbook titled Interactive OpenMP Programming with the assistance of Large Language Models (LLMs). The writing process utilized state-of-the-art LLMs, including Gemini Pro 1.5, Claude 3, and ChatGPT-4, to generate the initial structure and outline of the book, as well as the initial content for specific chapters. This content included detailed descriptions of individual OpenMP constructs and practical programming examples. The outline and content have then undergone extensive manual revisions to meet our book goals. In this paper, we report our findings about the capabilities and limitations of these LLMs. We address critical questions concerning the necessity of textbook resources and the effectiveness of LLMs in creating fundamental and practical programming content. Our findings suggest that while LLMs offer significant advantages in generating textbook content, they require careful integration with traditional educational methodologies to ensure depth, accuracy, and pedagogical effectiveness. The Interactive OpenMP Programming book is developed with the framework of Jupyter Book, enabling the execution of code within the book from the web browser, providing instant feedback and a dynamic learning experience that stands in contrast to traditional educational resources. The book represents a significant step towards modernizing programming education, offering insights into practical strategies for generating the textbook through advanced AI tools.

Large Language Model · OpenMP · Interactive Book ·↗

DOE OSTI2020

Micro- and nano-scale techniques to explore bacteria and fungi interactions with silicate minerals

Biogeochemical interfaces such as bacteria-mineral, fungi-mineral, and water-mineral are hot spots for important processes and reactions in all environments. Studying these interfaces are useful over a range of spatial and temporal scales in order to understand elemental cycles, soil formation, restoration, and bioremediation. Advancement of micro- and nano-scale techniques lead to new discoveries about reactions and interactions at the heterogeneous interface of bacteria, fungi, and minerals. The current state-of-art of analytical techniques allows to study solid, liquid, and gas phases and their interactions with biological components and often permits simultaneous study of chemical and physical properties in a site-specific manner. Improved techniques not only increased spatial and temporal resolution with site specificity but also decreased sample preparation, artifact generation, sample size requirements and analytical time. There are limitations and challenges that still need to be overcome while studying the very heterogeneous microbe-mineral interface, but improved accessibility to beam time at the synchrotron facilities and instrument time at the user laboratories offer some solutions. This review chapter focuses on a subset of the available micro- and nano-scale techniques: electron and atomic force microscopy, and X-ray based spectroscopy of traditional and synchrotron-based applications.

Slicate minerals, microscopy, microbes↗

DOE OSTI2020

Neutrino signal from proto-neutron star evolution: Effects of opacities from charged-current–neutrino interactions and inverse neutron decay

In this work, we investigate the impact of charged-current–neutrino processes on the formation and evolution of neutrino spectra during the deleptonization of proto-neutron stars. To this end we develop the full kinematics of these reaction rates consistent with the nuclear equation of state, including weak magnetism contributions. This allows us to systematically study the impact of inelastic contributions and weak magnetism on the $ν_e$ and $\bar{ν}_e$ luminosities and average energies. Furthermore, we explore the role of the inverse neutron decay, also known as the direct Urca process, on the emitted spectra of $\bar{ν}_e$. This process is commonly considered in the cooling scenario of cold neutron stars but has so far been neglected in the evolution of hot proto-neutron stars. We find that the inverse neutron decay becomes the dominating opacity source for low-energy $\bar{ν}_e$. Accurate three-flavor Boltzmann neutrino transport enables us to relate the magnitude of neutrino fluxes and spectra to details of the treatment of weak processes. This allows us to quantify the corresponding impact on the conditions relevant for the nucleosynthesis in the neutrino-driven wind, which is ejected from the proto-neutron star surface during the deleptonization phase.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Constraining Cross Section and Beam Systematics for Future NOvA Sterile Neutrino Search

he NOvA (NuMI Off-axis $\nu_e$ Appearance) experiment measures neutrino oscillations in a nearly pure muon (anti)neutrino beam over a 810 km baseline. We search for sterile neutrino driven oscillations in both neutral current (NC) and charged current (CC) muon neutrino samples. A deficit of NC interactions at the Far Detector could occur since sterile neutrinos do not couple to the Z boson. A modulation of the muon neutrino disappearance probability is possible due to a new mass splitting. The NuMI beam line is capable of running in forward or reverse horn current modes, which creates a neutrino or antineutrino beam, respectively. Samples collected in forward horn current (FHC) or reverse horn current (RHC) modes are subject to beam optics uncertainties, in addition to cross section and hadron production uncertainties. We explore the ategories. To tackle reduction of cross section uncertainties, we study how splitting the neutral current (NC) samples can impact the systematic reduction and its implications on oscillation parameters, leveraging results from Monte Carlo simulations. Additionally, we look at the possibility of using a $\nu$-on-e scattering sample. The $\nu$-on-e scattering process has minimal cross section uncertainties compared to that of neutrino-nucleus interactions, which can help constrain the overall flux normalizations. Using both the ZHC sample, NC split sample, and $\nu$-on-e scattering sample jointly with FHC samples would reduce the focusing uncertainties and the hadron production uncertainties in the future sterile analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Unconventional solitonic high-temperature superfluorescence from perovskites

Fast thermal dephasing limits macroscopic quantum phenomena to cryogenic conditions and hinders their use at ambient temperatures. For electronic excitations in condensed media, dephasing is mediated by thermal lattice motion. Therefore, taming the lattice influence is essential for creating collective electronic quantum states at high temperatures. Although there are occasional reports of high-T c quantum effects across different platforms, it is unclear which lattice characteristics and electron–lattice interactions lead to macroscopically coherent electronic states in solids. Here we studied intensity fluctuations in the macroscopic polarization during the emergence of superfluorescence in a lead halide perovskite and showed that spontaneously synchronized polaronic lattice oscillations accompany collective electronic dipole emission. We further developed an effective field model and theoretically confirmed that exciton–lattice interactions lead to a new electronically and structurally entangled coherent extended solitonic state beyond a critical polaron density. The analysis shows a phase transition with two processes happening in tandem: incoherent disordered polaronic lattice deformations establish an order, while macroscopic quantum coherence among excitons simultaneously emerges. Recombination of excitons in this state culminates in superfluorescence at high temperatures. Our study establishes fundamental connections between the transient superfluorescence process observed after the impulsive excitation of perovskites and general equilibrium phase transitions achieved by thermal cooling. By identifying various electron–lattice interactions in the perovskite structure and their respective role in creating collectively coherent electronic effects in solids, our work provides unprecedented insight into the design and development of new materials that exhibit high-temperature macroscopic quantum phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures

Coulombic interactions can be used to assemble charged nanoparticles into higher-order structures, but the process requires oppositely charged partners that are similarly sized. The ability to mediate the assembly of such charged nanoparticles using structurally simple small molecules would greatly facilitate the fabrication of nanostructured materials and harnessing their applications in catalysis, sensing and photonics. Here we show that small molecules with as few as three electric charges can effectively induce attractive interactions between oppositely charged nanoparticles in water. These interactions can guide the assembly of charged nanoparticles into colloidal crystals of a quality previously only thought to result from their co-crystallization with oppositely charged nanoparticles of a similar size. Transient nanoparticle assemblies can be generated using positively charged nanoparticles and multiply charged anions that are enzymatically hydrolysed into mono- and/or dianions. Overall, our findings demonstrate an approach for the facile fabrication, manipulation and further investigation of static and dynamic nanostructured materials in aqueous environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers

The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.

Group theory↗

DOE OSTI2024

Equally high efficiencies of organic solar cells processed from different solvents reveal key factors for morphology control

The power conversion efficiency of organic solar cells (OSCs) is exceeding 20%, an advance in which morphology optimization has played a significant role. It is generally accepted that the processing solvent (or solvent mixture) can help optimize morphology, impacting the OSC efficiency. Here we develop OSCs that show strong tolerance to a range of processing solvents, with all devices delivering high power conversion efficiencies around 19%. By investigating the solution states, the film formation dynamics and the characteristics of the processed films both experimentally and computationally, we identify the key factors that control morphology, that is, the interactions between the side chains of the acceptor materials and the solvent as well as the interactions between the donor and acceptor materials. Our work provides new understanding on the long-standing question of morphology control and effective guides to design OSC materials towards practical applications, where green solvents are required for large-scale processing.

14 SOLAR ENERGY↗

DOE OSTI2025

Patchy nanoparticles by atomic stencilling

Stencilling, in which patterns are created by painting over masks, has ubiquitous applications in art, architecture and manufacturing. Modern, top-down microfabrication methods have succeeded in reducing mask sizes to under 10 nm, enabling ever smaller microdevices as today’s fastest computer chips. Meanwhile, bottom-up masking using chemical bonds or physical interactions has remained largely unexplored, despite its advantages of low cost, solution-processability, scalability and high compatibility with complex, curved and three-dimensional (3D) surfaces. Here we report atomic stencilling to make patchy nanoparticles (NPs), using surface-adsorbed iodide submonolayers to create the mask and ligand-mediated grafted polymers onto unmasked regions as ‘paint’. We use this approach to synthesize more than 20 different types of NP coated with polymer patches in high yield. Polymer scaling theory and molecular dynamics (MD) simulation show that stencilling, along with the interplay of enthalpic and entropic effects of polymers, generates patchy particle morphologies not reported previously. These polymer-patched NPs self-assemble into extended crystals owing to highly uniform patches, including different non-closely packed superlattices. We propose that atomic stencilling opens new avenues in patterning NPs and other substrates at the nanometre length scale, leading to precise control of their chemistry, reactivity and interactions for a wide range of applications, such as targeted delivery, catalysis, microelectronics, integrated metamaterials and tissue engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Time-Domain Nuclear Magnetic Resonance Determination of Wettability Alteration: Analysis for Low-Salinity Water

Wettability has been shown to influence oil recovery. This property has become central to low-salinity (LSW) and smart (SWF) water flooding recovery mechanisms research. The challenge lies in the fact that oil recovery results from the combined effects of solid-liquid and liquid-liquid interactions. This demands methods that allow an independent interpretation of wettability alteration contributions. The primary objective of this work is to assess changes in wettability through the application of Time-Domain Nuclear Magnetic Resonance (TD-NMR) T 2 distribution and diffusion coefficient, starting with a well-controlled porous system, that is, glass beads, and then a model rock (Berea), in the presence of one phase, either oil or brine exclusively. Subsequently, two-phase fluid saturation was tested. For the glass beads, dimethyldichlorosilane was used to induce a hydrophobic response, as confirmed by contact angle experiments on slides of the same material. Sodium sulfate was used for its known positive influence on oil recovery during LSW and SWF. In cases where alteration of surface properties was expected, a leftward shift of the average T 2 distribution curve modes, accompanied by a reduction on the diffusion coefficient during the aging process was observed. The results of this work confirm that fluid-solid interactions during LSW and SWF, namely a shift in wettability, take place after the injection of low-salinity water.

42 ENGINEERING↗

DOE OSTI2020

Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1

The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Shear thinning rheology in a concentrated suspension of fibers: the role of attractive interactions

Fiber-reinforced composites are ubiquitously encountered in the engineering, automobile, and aerospace industries. Fabrication of these composites requires the mixing of fibers dispersed in a liquid, and the final structure is affected by fiber properties, interactions, and flow fields. A good understanding of the rheology of fiber suspensions can aid in the design and optimization of the fabrication processes. To this end, we simulate the simple shear flow of fiber suspensions by accounting for short range lubrication, van der Waals attractive, electrostatic repulsion interactions, as well as friction between fibers. Direct numerical simulations are performed using the Immersed Boundary Method where the fibers are modeled as flexible slender bodies governed by the Euler-Bernoulli beam theory and the fluid flow is resolved using the Navier-Stokes equations. The simulation results for the suspension viscosity and yield stress are consistent with the experimental data from the literature for polyamide fiber suspensions. The shear-thinning behavior becomes stronger as we increase the magnitude of attractive interactions. Furthermore, we perform a parametric study varying fiber flexibility, volume fraction, aspect ratio, inertia and examine suspension viscosity and yield stress.

Khan, Monsurul↗