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1,053 records · Page 21

Ion Transport in Concentrated Crosslinked Solid Polymer Electrolytes

Crosslinking polymers is a common approach to create mechanically stable solid materials such as polymer electrolytes for lithium batteries. In conventional liquid electrolytes, the solvent molecules move freely to accommodate the field-induced motion of ions. However, in crosslinked polymer electrolytes, the rearrangement of polymer segments is constrained by the deformation limits of the network. Herein, we develop a new transport model that accounts for both the formation of concentration gradients and the elasticity of the electrolyte. The elasticity is incorporated by adding an additional term related to the entropy of crosslinked strands to the electrochemical potential of the salt. The resulting Crosslink Model contains two adjustable parameters: $\mathcal{N}$, the average number of monomers in a strand, and λ crit , the maximum strain the network can sustain. These solid-like constraints produce singularities in the governing transport equations, fundamentally altering the concentration profiles. Plateaus in salt concentrations emerge near the electrodes, and network elasticity introduces a strain overpotential. When compared to a Baseline Model ($\mathcal{N}$ → ∞, equivalent to concentrated solution theory), which predicts steepest gradients near the electrodes, both models yield similar current–voltage relationships. Model predictions are compared to electrochemical data for a poly(ethylene oxide)-based crosslinked polymer electrolyte.

Patel, Vivaan [University of California, Berkeley,

Remote-Contact Catalysis for Target-Diameter Semiconducting Carbon Nanotube Arrays

Electrostatic catalysis has been an exciting development in chemical synthesis (beyond enzymes catalysis1 ) in recent years, boosting reaction rates and selectively producing certain reaction products2 . Most of the studies to date have been focused on using external electric field (EEF) to rearrange the charge distribution in small molecule reactions such as Diels-Alder addition3 , carbene reaction4 , etc. However, in order for these EEFs to be effective, a field on the order of 1 V/nm (10 MV/cm) is required, and the direction of the EEF has to be aligned with the reaction axis5 . Such a large and oriented EEF will be challenging for large-scale implementation, or materials growth with multiple reaction axis or steps. Here, we demonstrate that the energy band at the tip of an individual single-walled carbon nanotube6 (SWCNT) can be spontaneously shifted in a high-permittivity growth environment, with its other end in contact with a low-work function electrode (e.g., hafnium carbide or titanium carbide7 ). By adjusting the Fermi level at a point where there is a substantial disparity in the density of states (DOS) between semiconducting (s-) and metallic (m-) SWCNTs8 , we achieve effective electrostatic catalysis for s-SWCNT growth assisted by a weak EEF perturbation (200V/cm). This approach enables the production of high-purity (99.92%) s-SWCNT horizontal arrays with narrow diameter distribution (0.95±0.04 nm), targeting the requirement of advanced SWCNT-based electronics for future computing9-11. These findings highlight the potential of electrostatic catalysis in precise materials growth, especially for s-SWCNTs, and pave the way for the development of advanced SWCNT-based electronics12.

Wang, Jiangtao [Department of Electrical Engineeri

Fusion Safety Program Peer Review (August 31 and September 1, 1999) [Slides]

The Fusion Safety Program Peer Review conference, held on August 31 and September 1, 1999, focuses on advancing the understanding and management of radioactive and hazardous materials within deuterium-tritium (D-T) fusion machines. The conference aims to investigate the behavior of significant sources of radioactive materials, such as activation products, dust, tritium, and beryllium. Additionally, it seeks to comprehend how various energy sources in fusion facilities—such as magnets, plasma, decay heat, and chemical reactions—can mobilize these materials. A key objective of the conference is to develop integrated, state-of-the-art analytic tools to demonstrate the safety and environmental potential of fusion technology. Furthermore, the conference assesses and evaluates safety and environmental issues associated with emerging fusion concepts, including those in the ARIES, ALPS, APEX, and IFE projects. This comprehensive approach aims to ensure the safe and sustainable advancement of fusion energy.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY

Compositional Homogeneity in Rapidly Solidified 316L stainless steel produced by laser powder-bed fusion processing

The segregation of alloying elements in rapidly solidified 316L stainless steel produced using additive manufacturing technologies is widely reported throughout literature. The microstructure of thin walls manufactured from 316L stainless steel using laser powder bed fusion are examined for the presence of alloy segregation, i.e. the rejection of solutes to grain boundaries. Metallographic methods including mechanical polishing and chemical etching are used to prepare samples for microanalysis m

Jankowski, Alan F. [Sandia National Laboratories (

Derivation of low-energy Hamiltonians for heavy-fermion materials

Here, by utilizing a multiorbital periodic Anderson model with parameters obtained from ab initio band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic 4⁢𝑓 0 and magnetic 4⁢𝑓 2 virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn 3 . The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of 4⁢𝑓 materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION

Phonon-mediated ultrafast dynamics in self-assembled monolayers of 4-mercaptobenzoic acid on gold

Non-equilibrium interactions between plasmonic metals and adsorbed molecules lie at the heart of emerging applications such as plasmonic photocatalysis and sensing, though the ultrafast charge and energy transfer mechanisms arising from these interactions are not well understood. Herein, we investigate the ultrafast dynamics of Au nano-islands tethered with a self-assembled monolayer (SAM) of electron-withdrawing 4-mercaptobenzoic acid (4MBA) molecules. Ultrafast UV-visible transient absorption spectroscopy following excitation of the interband transition in Au reveals three well-known, characteristic time constants that quantify electron–electron (el–el), electron–phonon (el–ph) and phonon–phonon (ph–ph) scattering lifetimes. When comparing the dynamics of bare Au and 4MBA-Au, we find that the el–ph and ph–ph scattering lifetimes are notably longer in 4MBA-Au. Density functional perturbation theory calculations ascribe the elongation in el–ph lifetimes in 4MBA-Au to the significant coupling of acoustic phonon modes of Au with certain molecular vibrations of 4MBA, leading to decreased spatial overlap between carrier electronic states and the acoustic modes. We speculate that the elongation of ph–ph scattering lifetimes in 4MBA-Au arises due to poor thermal conductivity of the SAM which disrupts efficient energy dissipation from Au to the environment, thus slowing down the thermalization of phonons. This work provides a glimpse into how molecular adsorbates modify the charge carrier and phonon dynamics of Au and sets the stage for further systematic exploration of plasmonic metal–molecule interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Ultrafast low-temperature metal–insulator interface phonon dynamics and heat transport in a Pt/Gd 3 Fe 5 O 12 heterostructure

Interfacial thermal and acoustic phenomena have an important role in quantum science and technology, including in spintronic and spincaloritronic materials and devices. Simultaneous measurements of the low-temperature thermal and acoustic properties of a metal/insulator heterostructure reveal distinct dynamics in the characteristic phonon frequency ranges of acoustic and thermal transport. The measurements probed a heterostructure consisting of a thin film of Pt on the ferrimagnetic insulator gadolinium iron garnet (Gd 3 Fe 5 O 12 , GdIG) grown epitaxially on a gadolinium gallium garnet substrate. Ultrafast structural dynamics within the Pt layer were tracked using time-resolved ultrafast x-ray diffraction and analyzed to probe interfacial acoustic and thermal properties. The rapid heating of the Pt layer by a 400 nm wavelength femtosecond-duration optical pulse produced transient structural changes that provided the stimulus for these measurements. Rapid heating produced a broadband acoustic pulse that was partially reflected by the Pt/GdIG interface. Temporal frequencies up to 740 GHz, corresponding to angular frequencies of several THz, were detected in a wavelet analysis of the acoustic oscillations of the strain in the Pt layer. The structural results were analyzed to determine (i) the acoustic damping coefficient and phonon mean free path in Pt at frequencies of hundreds of GHz and (ii) the Grüneisen anharmonicity parameter. The thermal conductance of the Pt/GdIG interface was tracked using the slower, tens-of-picosecond-scale, dynamics of the initial cooling of the heated Pt layer. Analysis using a model based on the Boltzmann transport equation shows that the phonon transmission is lower at the phonon frequencies relevant to thermal transport than for subterahertz regime acoustics.

Acoustic phenomena

Direct Observation of Elusive (DTBM‐SEGPHOS)CuH Monomer Enables Mechanistic Insights Into Hydrocupration, Aggregation, and Dynamics of Alkene Functionalization Catalysis

The bulky diphosphine DTBM-SEGPHOS is widely employed in CuH-catalyzed transformations as it provides remarkably active catalyst systems. The transient (DTBM-SEGPHOS)CuH monomer (LCuH) is the often-invoked active species. However, its instability has prevented spectroscopic characterization and mechanistic elucidation, hindering mechanistic understanding. We report low-temperature NMR spectroscopic characterization of LCuH, enabling quantitative kinetic analysis of the stoichiometric hydrocupration and catalytic hydroboration of cyclopentene, as well as the structural identification of two CuH clusters. LCuH inserts cyclopentene at −43°C, reaffirming its high reactivity toward olefins. LCuH deactivates to form L 2 Cu 3 H 3 and L 2 Cu 4 H 4 clusters, in which LCuH dimerization initiates aggregation. Kinetic analysis of reactions of unactivated alkenes indicates that competing on-cycle alkene hydrocupration and LCuH dimerization impact performance, as catalyst deactivation and turnover occur on comparable timescales. Structure–activity analysis using atomistic simulations shows that the steric profile of DTBM-SEGPHOS increases the CuH dimerization barrier by ∼7.7 kcal mol−1 compared to that of SEGPHOS, rationalizing the unique ability of DTBM-SEGPHOS to stabilize a reactive monomer for hydrocupration of broader alkene substrates. These findings illustrate the fundamental design principle that steric control of aggregation governs CuH catalyst performance, explaining both the exceptional activity of (DTBM-SEGPHOS)CuH and the limitations imposed by competing deactivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Active learning using hybrid surrogate tool life modeling for machining process optimization

Here, this paper describes an active learning approach for part-to-part iterative machining process optimization using a hybrid surrogate tool life model. A probabilistic interpolating tool life model is developed by combining the empirical Taylor-type tool life equation and the model fit error. The probabilistic tool life model is then used to calculate the machining cost per part distribution. The optimal machining parameters are selected using an expected improvement in machining cost per part criterion. The method is validated numerically using experimental results; the results show a median convergence error of 2.2% after three tests over 400 simulations. The method is validated experimentally on two industrial applications for Ti-6Al-4V roughing resulting in a cost per part reduction greater than 23% after two tests. The described method is a robust solution for rapid convergence to optimal machining parameters in an industrial production environment.

Active learning

Nuclear Structure and Decay Data for A=35 Isobars

Here, this work presents a comprehensive and critical evaluation of experimental nuclear spectroscopic data from reactions and decays for all 11 known nuclides with mass number 35 (Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca). Recommended values are produced for level energies, spins and parities, half-lives, and radiation properties including energies, branching ratios, and multipolarities of γ rays, as well as characteristics of β radiation decays, based on a rigorous assessment of all available experimental data. Discrepancies among existing results are carefully addressed. This work supersedes earlier full evaluations of A=35 published by 2011Ch48, 1990En08 (also 1998En04 update) and 1978En02.

Sun, Lijie [Michigan State University, East Lansin

Salt‐Assisted Vapor–Liquid–Solid Growth of 1D van der Waals Materials

The method of salt-assisted vapor–liquid–solid (VLS) growth is introduced to synthesize 1D nanostructures of trichalcogenide van der Waals (vdW) materials, exemplified by niobium trisulfide (NbS 3 ). The method uses a unique catalyst consisting of an alloy of Au and an alkali metal halide (NaCl) to enable rapid and directional growth. High yields of two types of NbS 3 1D nanostructures, nanowires and nanoribbons, each with sub-ten nanometer diameter, tens of micrometers length, and distinct 1D morphology and growth orientation are demonstrated. Strategies to control the location, size, and morphology of growth, and extend the growth method to synthesize other transition metal trichalcogenides, NbSe 3 and TiS 3 , as nanowires are demonstrated. Finally, the role of the Au–NaCl alloy catalyst in guiding VLS synthesis is described and the growth mechanism based on the relationships measured between structure (growth orientation, morphology, and dimensions) and growth conditions (catalyst volume and growth time) is discussed. These results introduce opportunities to expand the library of emerging 1D vdW materials to make use of their unique properties through controlled growth at nanoscale dimensions.

1D van der Waals material

Progress and Perspectives: Zirconium Electrodeposition from Different Electrolytes

Zirconium (Zr) possesses outstanding properties, including exceptional chemical resistance and a high melting point, and is therefore desirable for use in a wide variety of challenging environments, such as in nuclear reactors and the chemical processing industry. To minimize the amount of Zr required for any given application, developing methods for generating metallic Zr coatings is highly advantageous. Owing to Zr’s highly negative reduction potential, electrodeposition in traditional solvents at near ambient temperatures remains challenging and thus not well understood. Due to the extreme conditions required to deposit this metal, extensive work has been conducted in molten salt electrolytes, however the broad applicability of this methodology is limited due to its corrosivity. The primary focus of this article is to present an overview of Zr’s electrochemical behavior and to consolidate the efforts of researchers in exploring electrodeposition techniques for Zr involving aqueous, organic, ionic liquid, deep eutectic, and molten salt solvents. With this information, we highlight trends across solvent systems and opportunities for future research.

42 ENGINEERING

Selective Binding and Light-Driven Release of Fluorous PF 6 – and Radioactive 99 TcO 4 – Anions for All-to-Nothing Liquid–Liquid Extraction

The removal of anions from aqueous media using molecular receptors in liquid–liquid extraction is a long-standing strategy to clean up contaminated water sources. Therein, high selectivity is needed to remove specific ions from mixtures of other ions, and high affinity provides extractions at low concentrations. However, the high affinity creates a conundrum by impeding the release of the ions in any stripping steps needed for further processing. To circumvent this problem, light-responsive receptors have been proposed as candidates for turning off the binding, but they are currently untested in liquid–liquid extraction. We tested the feasibility of light-driven release using a cyanostar macrocycle. We demonstrate the selective extraction of PF$^{–}_{6}$ anions over large excesses of competing anions (Cl – , NO$^{–}_{3}$, SO$^{2–}_{4}$) followed by photodriven release for quantitative isolation of the target. Release relies on photoisomerization of the macrocycle’s five stilbenes generating distorted isomers to turn off binding. With modest reversibility, only a single-shot release was demonstrated, akin to photodriven uncaging. These methods were extended to the capture and photodriven release of ReO$^{–}_{4}$ and radioactive 99 TcO$^{–}_{4}$ anions at ∼90% efficiency. Extraction was demonstrated down to the highly dilute 4 ppb levels of the 99 TcO$^{–}_{4}$ anion. Furthermore, this proof-of-concept demonstration verifies the use of a large change in affinity for the all-to-nothing capture and release of target anions between liquid phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Catalytic disproportionation on carbon superstructures enables long-life, high-loading Li–S batteries

Electrocatalysis has been widely explored as an effective strategy to accelerate polysulfide (PS) conversion and suppress the shuttle effect in lithium–sulfur (Li–S) batteries. However, the underlying mechanisms remain elusive, and electrocatalytic reactions are inactive during cell resting. In this work, we reveal and quantitatively analyze a previously unrecognized sulfur reduction route (SRR) driven by catalytic disproportionation at the carbon cathode surface—fundamentally distinct from conventional electrocatalysis. Unlike conventional stepwise pathways, this SRR enables high-order polysulfides (Sₓ²⁻, x = 5–8) to directly convert into S₈ and Li₂S₂, bypassing low-order intermediates. This sulfur-reduction shortcut is systematically elucidated through high-performance liquid chromatography, revealing the intrinsic catalytic contribution of carbon frameworks and the dynamic evolution of PS species. We demonstrate that carbon superstructures (CSS-0.5), assembled from nanosheet subunits with abundant N/O functionalities and interconnected charge-migration channels, synergistically promote this catalytic process. Benefiting from these features, CSS-0.5 delivers superior electrochemical performance under practical conditions, enabling high sulfur loading (6.0 mg cm⁻²) pouch cells with 80.5% capacity retention over 210 cycles. This study provides the first quantitative evidence of electrocatalytic disproportionation in Li–S batteries, offering mechanistic insights and design principles for advanced sulfur cathodes.

25 ENERGY STORAGE

Delamination recycling of multilayer plastic films: Solvent-assisted separation pathways and recovery of solid polyolefins

Multilayer plastic films are excellent packaging materials due to the bound layers of multiple polymers, with each different polymer contributing to the film properties. Desirable properties lead to continuously growing demand for multilayer films. Multilayer plastic films are typically single-use and, as such, their increased production and disposal have led to waste management problems. Multilayer films are not currently recyclable primarily due to the multiple bound polymers. This work advances delamination as a recycling process to separate and sequester valuable polymers from multilayer films, facilitating the incorporation of these polymers into the circular economy. We effect delamination in a physical process that preserves targeted polymers as solid film, hence retaining their embodied energy. This work documents three different pathways of inducing delamination of multilayer films, with appropriate solvents disrupting adhesion between adjacent layers or dissolving a minor component of the film in less than an hour and at temperatures below 90°C, and where all initial polyethylene is maintained in its solid form throughout the process and is recovered at high purity. Solvent-based delamination is exemplified on commercial multilayer films with majority polyethylene (PE), and polyethylene terephthalate (PET) or ethylene vinyl alcohol copolymer (EVOH) or nylon also present. Solvent-based delamination is an energy-efficient and environmentally friendly recycling process that improves upon dissolution-precipitation recycling, since delamination involves very little dissolution and no precipitation, and is superior to pyrolysis which breaks down the polymers, while delamination keeps polymer chains intact. Furthermore, delamination recycling can contribute to the sustainable use of multilayer films as they continue to protect our food and medicine.

Chemical Recycling

Polymer-assisted transfer of MBE-grown van der Waals materials

Molecular beam epitaxy (MBE) has been used to create high-quality, large-scale two-dimensional van der Waals (2D vdW) materials. However, due to the strong adhesion between the substrate and deposited materials, the peel-off and dry transfer of MBE-grown vdW films onto other substrates has been challenging. This limits the study and use of MBE films for heterogeneous integration including stacked and twisted heterostructures. In this work, we develop a polymer-assisted dry transfer method and successfully perform full-film transfer of various MBE-grown 2D vdW materials including transition metal dichalcogenides (TMD), topological insulators (TI) and 2D magnets. In particular, we transfer air-sensitive 2D magnets, characterize their magnetic properties, and compare them with as-grown materials. The results show that the transfer technique does not degrade the magnetic properties, with the Curie temperature and hysteresis loops exhibiting similar behaviors after the transfer. Our results enable further development of heterogeneous integration of 2D vdW materials based on MBE growth.

Li, Ziling [The Ohio State University]

Activating magnetite ores for aqueous ironmaking at high current densities

Low-temperature electrochemical cells reducing iron oxides to metal in alkaline electrolytes can support fully electrified steelmaking processes. Previous studies on these cells have primarily focused on high-surface-area hematite, Fe 2 O 3 , reactants whereas attempts to reduce suspensions of magnetite, Fe 3 O 4 —one of the two feedstocks for existing ironmaking reactors—have generally been limited to low rates of reaction (<30 mA cm −2 ). Here, in this study, we control the crystalline domain size of Fe 2 O 3 and Fe 3 O 4 particles in 10 M NaOH electrolytes to study how the nanoscale morphology of oxides controls the rate of electrochemical ironmaking. Rotating-ring disk electrode measurements of Fe 2+ , in situ Raman spectroscopy of the electrode surface, and ex situ electron microscopy were consistent with a hypothesized passivation process at Fe 3 O 4 surfaces that may prevent the continuous formation of soluble intermediates. Sufficiently small (<100 nm diameter) oxide particles yielded Fe partial current densities >160 mA cm −2 , a fivefold increase relative to previously reported rates for Fe 3 O 4 suspensions and comparable to active Fe 2 O 3 . Electron microscopy revealed that electrodeposited films were composed of micron-scale crystalline Fe domains with a porous film of Fe 3 O 4 nanoparticles and supports a model where Fe is grown primarily from soluble Fe 2+ intermediates. Based on these insights, inactive blast-furnace-grade iron-oxides were transformed into high surface area nanoparticles (1.6 to 229.2 m 2 g −1 ) via reprecipitation, leading to a ninefold enhancement in faradaic efficiency and an Fe partial current density of 120 mA cm −2 . When integrated with chlor-iron cells producing reagents for reprecipitation, this approach could lead to a cost-competitive process for electrochemical ironmaking from industrially relevant feedstocks.

TEM