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199 records · Page 6

Monolayer Films of Binary Metal Oxide Nanoparticles for Carbon Nanotube Synthesis

Binary metal oxide nanoparticles (biMO-NPs) combining transition and main-group metals with well-organized atomic architectures have unique potential as robust and economical heterogeneous catalysts. Herein, metal oxide nanoparticles (CoAlxOy) using cobalt and aluminum were synthesized, and their structure, morphology, and chemical composition were investigated using various characterization techniques. The biMO-NPs, which had a Gaussian-type size distribution (∼6 nm), were assembled on plain silicon substrates modified chemically with linker molecules bearing suitable end groups. Surface analysis revealed an ordered, uniform, close-packed arrangement of biMO-NPs forming a monolayer architecture with nanoscale thickness (∼12 nm), high surface uniformity, and negligible defects. The nanoparticle monolayer film (NP-MF) was employed as a catalyst to grow carbon nanotube (CNT) forests via the thermal chemical vapor deposition (CVD) method, similar to those grown from catalyst thin films deposited by physical vapor deposition. Structural characterization confirmed the growth of a dense, uniform, high-quality vertically aligned carbon nanotube (VA-CNT) forest with a length of ∼125 µm, which is comparable to the VA-CNTs grown from expensive thin films. Thus, CNT growth was successfully catalyzed by the biMO-NPs, highlighting a simple and inexpensive alternative for catalyst deposition. In this innovative wet-chemistry approach, the catalyst and catalyst support are combined within a single nanoparticle before NP-MF assembly. Interestingly, this approach provides a scalable and cost-effective pathway for CNT growth, eliminating the need for expensive thin deposition techniques.

Regmi, Bishow [University of Cincinnati]

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics

Review on Preprocessing Strategies, Deactivation, Thermal Safety, and Future Perspectives in Lithium-Ion Battery Recycling

The rapid growth in the use of lithium-ion batteries (LIBs) in electric vehicles, consumer electronics, and renewable energy storage has made effective end-of-life management essential. Recycling LIBs is critical not only for resource recovery and environmental protection but also for ensuring safety and economic viability. This review focuses on the preprocessing technologies that precede typical recovery processes, including disassembly, sorting, discharging, electrolyte removal, dismantling, thermal treatment, separation, and flotation. These steps play a foundational role in determining the efficiency, safety, and environmental impact of LIB recycling. LIBs pose substantial fire and explosion risks due to residual charge, flammable electrolytes, and reactive materials. The conditions and successive progression of the exothermic reactions which lead to thermal runaway has been discussed. It also explores secure deactivation techniques such as external circuit discharge, saline immersion, and thermomechanical methods, alongside fire prevention strategies including the use of flame retardants, elimination of oxidants, and reduction of heat generation and accumulation. Challenges and future directions are outlined, highlighting the need for standardized designs, automation, and safer, more sustainable recycling infrastructure. Furthermore, this review is distinguished by its focused analysis of preprocessing and deactivation steps, with particular attention to the thermal safety engineering aspects of LIB recycling.

Battery deactivation

Mechanochemically responsive polymer enables shockwave visualization

Abstract Understanding the physical and chemical response of materials to impulsive deformation is crucial for applications ranging from soft robotic locomotion to space exploration to seismology. However, investigating material properties at extreme strain rates remains challenging due to temporal and spatial resolution limitations. Combining high-strain-rate testing with mechanochemistry encodes the molecular-level deformation within the material itself, thus enabling the direct quantification of the material response. Here, we demonstrate a mechanophore-functionalized block copolymer that self-reports energy dissipation mechanisms, such as bond rupture and acoustic wave dissipation, in response to high-strain-rate impacts. A microprojectile accelerated towards the polymer permanently deforms the material at a shallow depth. At intersonic velocities, the polymer reports significant subsurface energy absorption due to shockwave attenuation, a mechanism traditionally considered negligible compared to plasticity and not well explored in polymers. The acoustic wave velocity of the material is directly recovered from the mechanochemically-activated subsurface volume recorded in the material, which is validated by simulations, theory, and acoustic measurements. This integration of mechanochemistry with microballistic testing enables characterization of high-strain-rate mechanical properties and elucidates important insights applicable to nanomaterials, particle-reinforced composites, and biocompatible polymers.

Science & Technology - Other Topics

Mechanistic origin of solvent-dependent thermal stability in sodiated Sn anodes for sodium-ion batteries

Understanding the thermal stability of high-energy density alloy anodes is critical for the safe deployment of sodium-ion batteries (SIBs). Here, accelerating rate calorimetry (ARC), post-mortem characterizations, and density functional theory (DFT) calculations are combined to understand the thermal reactivity of fully sodiated Sn, Sn-hard carbon (HC) blends, and HC anodes in carbonate- and ether-based electrolytes. ARC measurements show that propylene carbonate (PC) causes earlier self-heating rate (SHR) onset and higher reactivity than tetraethylene glycol dimethyl ether (TEGDME), indicating inferior thermal stability. Sodiated Sn exhibits better thermal stability than sodiated HC, while Sn-HC blends show intermediate behavior that improves with increasing Sn content. Post-ARC analyses reveal desodiation of Na15Sn4 to metallic Sn with particle coalescence, whereas Sn-HC blends and HC retain finer morphologies. PC promotes Sn oxidation to SnO, while TEGDME suppresses oxide formation; NaPF6-containing electrolytes additionally form NaF. DFT calculations show that PC adsorption lowers Na extraction energy and enhances interfacial electronic interactions, facilitating Na release and reductive decomposition. These results establish a direct correlation between solvent-dependent reaction pathways and thermal stability in SIB alloy anodes.

Accelerating rate calorimetry

Review of Shock, Vibration, and Other Tests for Type IV Hydrogen Composite Pressure Vessels for Rail Use

Requirements specific to hydrogen rail transportation and its unique components are currently not well represented in safety codes and standards. Notably, one of the most important components of the system, the hydrogen storage vessel, may be subject to entirely different shock and vibration conditions compared to hydrogen tanks on road vehicles. This report focuses on how composite hydrogen tanks are tested for performance and how this may relate to these tanks being used on rail systems. The shock and vibration testing procedures that are relevant for hydrogen composite tanks used for rail applications have been identified, as well as some general testing requirements for hydrogen tanks and composite tanks.

42 ENGINEERING

Characterizing the γ-Ray Emission from FR0 Radio Galaxies

Abstract FR0 galaxies constitute the most abundant jet population in the local Universe. With their compact jet structure, they are broadband photon emitters and have been proposed as multimessenger sources. Recently, these sources have been detected for the first time inγrays. Using a revised FR0 catalog, we confirm that the FR0 population as a whole areγ-ray emitters, and we also identify two significant sources. For the first time, we find a correlation between the 5 GHz core radio luminosity andγ-ray luminosity in the 1–800 GeV band, having a 4.8σstatistical significance. This is clear evidence that the jet emission mechanism is similar in nature for FR0s and the well-studied canonical FR (FRI and FRII) radio galaxies. Furthermore, we perform broadband spectral energy distribution modeling for the significantly detected sources as well as the subthreshold source population using a one-zone synchrotron self-Compton model. Within the maximum jet power budget, our modeling shows that the detectedγrays from the jet can be explained as inverse Compton photons. To explain the multiwavelength observations for these galaxies, the modeling results stipulate a low bulk Lorentz factor and a jet composition far from equipartition, with the particle energy density dominating over the magnetic field energy density.

Astronomy & Astrophysics

Active Fluids Form System-Spanning Filamentary Networks

Recent experimental realizations of liquid-liquid phase separation of active liquid crystals have offered an insight into the interaction between phase separation, ubiquitous in soft matter and biology, and chaotic active flows. Here, in this Letter, we use continuum theory to examine phase separation of an active liquid crystal and a passive fluid and report two new results. First, we provide an analytical derivation of the activity-induced suppression of the phase boundary of the coexistence region—a result first reported in simulations and experiments. We show that the shift in the critical point is a result of the balance between self-stirring active flows and phase-separating diffusive fluxes. Second, we show that this same balance is responsible for dramatically changing the morphology of the phase separated state, resulting in the emergence of a new mixed active phase consisting of a dynamical filamentous active network that invades the entire system area, trapping droplets of passive material. This structure exists even for very low volume fractions of active material. Our work provides an important step towards the goal of understanding how to use activity as a new handle for sculpting interfaces.

active nematics

Testing and Validation of Wireless Communication Architecture for Heliostat Fields: SIPS Final Report

This work focuses on the development and testing of a low-cost wireless communication system for heliostat fields, enabling significant capital costs reductions for concentrating solar thermal systems. Outputs of this work include a working demonstration of a multi-node communication system, clear reporting of system performance, and technical documentation of system development and architecture for reproducibility. Through this process, an open-source repository was created for manufacturing hardware at ~$30/heliostat. The system includes software for cybersecurity, achieving sub-second communication latencies and derisking of hardware for eventual scale-up to tens of thousands of heliostats. While the system is not currently off-the-shelf ready, there is now a clearly defined pathway for scaling up and completing the commercial development process.

14 SOLAR ENERGY

Nuclear Security Risks for HALEU Fuels

There is growing interest in high-assay low-enriched uranium (HALEU) for use in advanced nuclear reactors as a high-energy fuel source. The primary objectives of this report are to identify the security risks that directly result from HALEU and to identify the gaps and challenges it presents from a theft and sabotage perspective. This study focuses on HALEU security risks for the front end of the fuel cycle and includes a review of the supply chain, fuel fabrication, and transport for terrestrial reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Knowledge-guided learning with curated prior genetic biomarkers for robust model interpretation

Abstract Motivation Knowledge-guided learning offers effective and robust model training strategies in data-scarce settings by incorporating established domain knowledge, thereby enhancing generalization, robustness, and interpretability. By contrast, conventional deep learning approaches rely purely on data-driven learning, which can limit robust model interpretability, particularly in high-dimensional settings with limited size samples. In computational biology, knowledge-guided learning has primarily leveraged network- and structural-based knowledge, leading to biologically interpretable representations and enhanced predictive performance compared to conventional approaches. However, curated biomarkers, one of the most accessible forms of biological knowledge, remain largely unexplored within knowledge-guided paradigms. Results In this study, we propose a model-agnostic training paradigm, Biomarker-driven Explainable Prior-guided Learning (BioExPL), that can be applied to any neural networks that incorporates curated prior knowledge. BioExPL enforces neural networks to reflect curated biomarker priors in their latent representations through a novel knowledge-alignment loss. BioExPL consistently demonstrated significantly improved predictive performance and enhanced model interpretability with minimized computational overhead in simulation studies and intensive experiments on multiple cancer datasets. BioExPL not only integrates prior curated knowledge into the model but also accurately identifies unknown associated signals additionally. BioExPL is model-agnostic and domain-independent, enabling its integration into diverse neural network architectures. Availability and implementation The open-source is publicly available at: https://github.com/datax-lab/BioExPL.

Baek, Beomsu [Department of Computer Science, Univ

Symmetry‐Breaking Strategy Yields Dopant‐Free Small Molecule Hole Transport Materials for Inorganic Perovskite Solar Cells with 20.58% Efficiency and Outstanding Stability

Abstract Inorganic perovskites are known for their excellent photothermal stability; however, the photothermal stability of all‐inorganic n‐i‐p perovskite solar cells (PSCs) is compromised due to ion diffusion and free radical‐induced degradation caused by the use of doped spiro‐OMeTAD hole transport materials (HTMs). In this study, two isomeric donor–acceptor–donor (D–A–D) type small molecules, namely HBT and HiBT, were developed and used as dopant‐free HTMs, using 2,1,3‐benzothiadiazole or benzo[d][1,2,3]thiadiazole as acceptor moieties. The HiBT molecule, with its symmetry‐breaking features, exhibits a large dipole moment, enhanced coordination‐active sites, and a well‐aligned energy level structure, all of which contribute to passivating perovskite surface defects and improving free charge separation. As a result, inorganic CsPbI 3 PSCs with HiBT HTM achieved an impressive power conversion efficiency (PCE) of 20.58%, the highest reported for dopant‐free HTM‐based inorganic PSCs. Moreover, the enhanced hydrophobic properties of HiBT molecules, coupled with their ability to passivate perovskite surface defects, contribute to significantly improved device stability. The unencapsulated devices based on HiBT HTM retained over 83% and 80% of their initial efficiency after being stored at 85 °C for 50 days and undergoing maximum power point (MPP) tracking at 85 °C for 1100 h, respectively. These results highlight that the symmetry‐breaking strategy is an exceptionally effective approach for designing efficient, dopant‐free small molecule HTMs, significantly contributing to both the high efficiency and enhanced stability of all‐inorganic PSCs.

Chemistry

Crustal Deformation and Gravitational Effects From Dynamic Ocean Mass Redistribution Impact Projected Sea‐Level Change

As the climate warms, associated changes in ocean dynamics will redistribute sea‐water mass within the ocean, contributing to relative sea‐level change. This mass redistribution will cause additional sea‐level changes due to gravitational self‐attraction, deformation of the solid Earth, and shifts in the Earth's rotation axis (GRD), which are not incorporated in sea‐level projections. Using CMIP6 climate model output, we quantify relative sea‐level changes induced by GRD from ocean‐dynamic mass loading through 2100. These effects act to amplify projected ocean‐dynamic sea‐level patterns, causing sea‐level rise in coastal regions, particularly along wide continental shelves and at high latitudes. On average, the magnitude of such GRD‐induced sea‐level change is equivalent to ∼15% of the signal due to dynamic ocean mass redistribution. Although our results show substantial inter‐model spread, they reveal that GRD‐induced relative sea‐level changes from ocean mass redistribution represent a non‐negligible component of regional sea‐level change and should be considered in projections.

58 GEOSCIENCES

Intrinsic even-odd thickness-driven anomalous Hall effect in epitaxial MnBi2⁢Te4 thin films

We demonstrate precise control of magnetism in MnBi2⁢Te4 thin films through careful synthesis by molecular beam epitaxy, achieving minimal defects and accurate layer thickness control. By optimizing Mn-Bi-Te ratios and growth temperatures, we minimize detrimental self-doping effects and accurately target integer-layer films. X-ray diffraction and reflectivity provide quantitative measures of film quality and thickness. When these macroscale probes of structure and thickness are integrated with magnetotransport measurements, a striking even-odd layer dependence of the anomalous Hall effect is revealed. Odd-layer films exhibit a large hysteresis up to the Néel temperature (∼25K), consistent with noncompensated antiferromagnetism, while even-layer films show minimal response, as expected for an antiferromagnet. The sign of the anomalous Hall effect exhibits a sign reversal for intrinsic magnetism versus magnetism associated with defects. This work identifies critical factors for inducing pure, noncompensated ferromagnetism and reveals the characteristics of the intrinsic anomalous Hall effect in MnBi2⁢Te4, which together is a step toward realizing the zero-field quantum anomalous Hall effect in topological materials.

Mallick, Deb [ORNL] (ORCID:000900005806411X)

Particle production by time-varying dark energy and the end of cosmic expansion

We consider various possible consequences of time-varying dark energy due to a quintessence scalar field whose energy density is partially converted to particles as the field evolves down its potential. This particle production acts as a source of thermal friction on the field that can make it difficult to distinguish whether dark energy is due to a radiating field rolling down a steep potential, a purely self-interacting field moving down a flatter potential, or a cosmological constant. By reducing the acceleration of the scalar field, thermal friction increases the amount of accelerated expansion and can cause a sizable bump in the quintessence equation of state. We take special interest in the case where a steep potential rapidly changes from positive to negative as the field evolves, resulting in the end of cosmic expansion and the beginning of contraction. Even in this case, we find that thermal friction lengthens the period of accelerated expansion and consequently delays the end of cosmic expansion, making it challenging to detect the impending transition to contraction using conventional cosmological tests. However, particle production can also provide alternative avenues for detection by generating a background of thermal dark radiation, partly comprised of neutrinos or other particles, whose energy density exceeds the remnant photon energy density.

cosmological neutrinos

Next-Generation Energy Technologies for Connected and Automated On-Road Vehicles (NEXTCAR) - Predictive Data-Driven Vehicle Dynamics and Powertrain Control: from ECU to the Cloud (Final Scientific/Technical Report)

This project developed and demonstrated a predictive, data-driven vehicle control system designed to improve energy efficiency and driving performance. The team created intelligent self-driving car technology that optimizes fuel and electricity use by proactively planning vehicle actions. By combining Level 4 autonomous driving capabilities with vehicle-to-everything (V2X) connectivity, the system enables vehicles to adjust speed and change lanes in response to traffic signals, surrounding vehicles, and road conditions, reducing unnecessary stops and delays. In testing, the system improved vehicle fuel economy by more than 30% and reduced travel time by approximately 10%, compared to a conventional adaptive cruise control baseline. These results demonstrate the technical effectiveness of using predictive, V2X-enabled strategies, such as traffic light timing and surrounding traffic awareness, to inform real-time vehicle powertrain control and driving behavior. Additionally, a supporting cloud platform was developed to provide dispatch and route recommendations as well as to log vehicle data, demonstrating the economic feasibility of this approach at the fleet level. By optimizing dispatching and routing operations, this technology enables electric fleet operators to use their vehicles more efficiently and reduce reliance on diesel backups, lowering both operating costs and energy consumption. Overall, this project’s technology advances the future of clean, energy-efficient transportation, enabling vehicles and fleets to reduce energy waste, cut costs, and lower emissions through intelligent automation and connectivity.

33 ADVANCED PROPULSION SYSTEMS

Charmonium Transport in Heavy-Ion Collisions at the LHC

We provide an update on our semi-classical transport approach for quarkonium production in high-energy heavy-ion collisions, focusing on 𝐽/𝜓 and 𝜓(2𝑆) mesons in 5.02 TeV Pb-Pb collisions at the Large Hadron Collider (LHC) at both forward and mid-rapidity. In particular, we employ the most recent charm-production cross sections reported in pp collisions, which are pivotal for the magnitude of the regeneration contribution, and their modifications due to cold-nuclear-matter (CNM) effects. Multi-differential observables are calculated in terms of nuclear modification factors as a function of centrality, transverse momentum, and rapidity, including the contributions from feeddown from bottom hadron decays. For our predictions for 𝜓(2𝑆) production, the mechanism of sequential regeneration relative to the more strongly bound 𝐽/𝜓 meson plays an important role in interpreting recent ALICE data.

Astronomy & Astrophysics

Electricity Markets and Long-Duration Energy Storage: A Survey of Grid Services and Revenue Streams

Purpose of Review Long Duration Energy Storage (LDES) is increasingly viewed as a potential resource for providing grid services that enhance the stability and flexibility of electricity systems. While some LDES services are integrated into existing market frameworks, traditional mechanisms may not fully account for their operational characteristics, potentially leading to undervaluation. Within this context, this paper reviews the literature and industry practices to assess potential grid services for LDES, evaluates existing compensation mechanisms, and identifies challenges to full market integration. Recent Findings We first review existing literature and identify key grid services unique to LDES, including enhancing grid resilience during extreme weather events, enabling long-term energy shifting, and providing flexible and firm energy in systems with limited dispatchable resources. Here, we also review how LDES services are compensated in current market frameworks and the challenges associated with the full realization of LDES values. Additionally, we summarize market mechanisms for storage technologies across U.S. wholesale markets. We find that some markets are adjusting incentive structures, such as incorporating storage duration in capacity accreditation, to better align with system needs and LDES contributions to the grid. However, further refinements in capacity remuneration and dispatch timeframes may be needed for more effective realization of LDES value. Summary This review evaluates potential grid services for LDES, examines existing compensation mechanisms for LDES technologies, and identifies gaps between these mechanisms and LDES operational characteristics. The review concludes by outlining potential market enhancements for more effective LDES integration and articulating additional research needs to support its efficient participation in future power systems.

Flexible resources