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At least 847 records · Page 47

The threshold laws for electron-atom and positron-atom impact ionization

The Coulomb-dipole theory is employed to derive a threshold law for the lowest energy needed for the separation of three particles from one another. The study focuses on an electron impinging on a neutral atom, and the dipole is formed between an inner electron and the nucleus. The analytical dependence of the transition matrix element on energy is reduced to lowest order to obtain the threshold law, with the inner electron providing a shield for the nucleus. Experimental results using the LAMPF accelerator to produce a high energy beam of H- ions, which are then exposed to an optical laser beam to detach the negative H- ion, are discussed. The threshold level is found to be confined to the region defined by the upper bound of the inverse square of the Coulomb-dipole region. Difficulties in exact experimental confirmation of the threshold are considered.

Temkin, A.↗

Detector Tilt Considerations in Bragg Coherent Diffraction Imaging: A Simulation Study

This paper addresses the three-dimensional signal distortion and image reconstruction issues in X-ray Bragg coherent diffraction imaging (BCDI) in the event of a general non-orthogonal orientation of the area detector with respect to the diffracted beam. Growing interest in novel BCDI adaptations at fourth-generation synchrotron light sources has necessitated improvisations in the experimental configuration and the subsequent data analysis. One such possibly unavoidable improvisation that is envisioned in this paper is a photon-counting area detector whose face is tilted away from the perpendicular to the Bragg-diffracted beam during the acquisition of the coherent diffraction signal. We describe a likely circumstance in which one would require such a detector configuration, along with the experimental precedent at third-generation synchrotrons. Using physically accurate diffraction simulations from synthetic scatterers in the presence of such tilted detectors, we analyze the general nature of the observed signal distortion qualitatively and quantitatively and provide a prescription to correct for it during image reconstruction. Our simulations and reconstructions are based on an adaptation of the known theory of BCDI sampling geometry, as well as the recently developed projection-based methods of wavefield propagation. Such configurational modifications and their numerical remedies are potentially valuable in realizing unconventional coherent diffraction measurement geometries, eventually paving the way for the integration of BCDI into new material characterization experiments at next-generation light sources.

36 MATERIALS SCIENCE↗

Dynamical effects from anomalies: Modified electrodynamics in Weyl semimetals

Here, we discuss the modified quantum electrodynamics from a time-reversal-breaking Weyl semimetal coupled with a U⁡(1) gauge (electromagnetic) field. A key role is played by the soft dispersion of the photons in a particular direction, say $\hat{z}$, due to the Hall conductivity of the Weyl semimetal. Due to the soft photon, the fermion velocity in $\hat{z}$ is logarithmically reduced under renormalization group flow, together with the fine-structure constant. Meanwhile, fermions acquire a finite lifetime from spontaneous emission of the soft photon, namely, the Cherenkov radiation. At low-energy E, the inverse of the fermion lifetime scales as τ -1 ~E/PolyLog⁡(E). Therefore, even though fermion quasiparticles are eventually well-defined at very low energy, over a wide intermediate energy window the Weyl semimetal behaves like a marginal Fermi liquid. Phenomenologically, our results are more relevant for emergent Weyl semimetals, where the fermions and photons all emerge from strongly correlated lattice systems. Possible experimental implications are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Weak magnetic field-dependent photoluminescence properties of lead bromide perovskites

The strong spin–orbit coupling (SOC) in lead halide perovskites, when inversion symmetry is lifted, has provided opportunities for investigating the Rashba effect in these systems. Moreover, the strong orbital moment, which, in turn, impacts the spin-pair in singlet and triplet electronic states, plays a significant role in enhancing the optoelectronic properties in the presence of external magnetic fields in lead halide perovskites. Here, we investigate the effect of weak magnetic fields (<1 T) on the photoluminescence (PL) properties of CsPbBr 3 nanocrystals with and without Ruddlesden–Popper (RP) faults and single crystals of CH 3 NH 3 PbBr 3 . Along with an enhancement in the PL intensity as a function of an external magnetic field, which is observed in both lead bromide perovskites, the PL emission red-shifts in CsPbBr 3 nanocrystals. Density-functional theory calculations of the electronic band-edge in CsPbBr 3 show almost no change in the energy gap as a function of the external magnetic field. The experimental results, thus, suggest the role of mixing of the triplet and singlet excitonic states under weak magnetic fields. This is further deduced from an enhancement in PL lifetimes as a function of the field in CsPbBr 3 ⁠. In CH 3 NH 3 PbBr 3⁠ , an increase in PL intensity is observed under weak magnetic fields; however, no changes in the peak energy or PL lifetimes are observed. The internal magnetic fields due to SOC are characterized for all three samples and found to be the highest for CsPbBr 3 nanocrystals with RP faults.

36 MATERIALS SCIENCE↗

Unified aeroacoustics analysis for high speed turboprop aerodynamics and noise. Volume 4: Computer user's manual for UAAP turboprop aeroacoustic code

The Unified AeroAcoustic Program (UAAP) code calculates the airloads on a single rotation prop-fan, or propeller, and couples these airloads with an acoustic radiation theory, to provide estimates of near-field or far-field noise levels. The steady airloads can also be used to calculate the nonuniform velocity components in the propeller wake. The airloads are calculated using a three dimensional compressible panel method which considers the effects of thin, cambered, multiple blades which may be highly swept. These airloads may be either steady or unsteady. The acoustic model uses the blade thickness distribution and the steady or unsteady aerodynamic loads to calculate the acoustic radiation. The users manual for the UAAP code is divided into five sections: general code description; input description; output description; system description; and error codes. The user must have access to IMSL10 libraries (MATH and SFUN) for numerous calls made for Bessel functions and matrix inversion. For plotted output users must modify the dummy calls to plotting routines included in the code to system-specific calls appropriate to the user's installation.

Menthe, R. W.↗

Same-sided successive-shock HED instability experiments

Inertial confinement fusion (ICF) and high-energy density (HED) physics experiments experience complicated forcing for instability growth and mix due to the ubiquitous presence of multiple shocks interacting with perturbations on multiple material interfaces. One common driver of instability growth is successive shocks from the same direction. However, there is a severe lack of analytic work and modeling validation for same-sided successive shocks since they are extremely difficult to achieve with conventional (non-HED) drivers. Successive shocks access a large instability parameter space; idealized fluid theory [K. O. Mikaelian, Phys. Rev. A 31, 410 (1985)] predicts 15 different interface evolution scenarios for a sinusoidal perturbation. Growth becomes more complex for multi-mode, compressible HED systems. The Mshock campaign is the first experiment in any fluid regime to probe a wide portion of successive shock parameter space. This is enabled by our development of a hybrid direct/indirect drive platform capable of creating independently controllable successive shocks on the National Ignition Facility. These experiments have delivered the first data capable of rigorously challenging our models and their ability to accurately capture Richtmyer–Meshkov growth under successive shocks. Single-mode and two-mode experiments have successfully demonstrated the ability to access and control the various growth scenarios of the shocked interface, including re-inversion, freeze out, and continued growth. Simulations and theoretical modeling are shown to accurately capture the experimental observations in the linear growth phase, giving us confidence in our ICF/HED design codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Geometric origin of the intrinsic transverse spin transport in a canted-antiferromagnet/heavy-metal heterostructure

We theoretically study the conditions under which an intrinsic spin Nernst effect–a transverse spin current induced by an applied temperature gradient–can occur in a canted-antiferromagnet insulator, such as LaFeO 3 and other materials of the same family. The spin Nernst effect may provide a microscopic mechanism for an experimentally observed anomalous thermovoltage in LaFeO 3 /Pt heterostructures, where spin is transferred across the insulator/metal interface when a temperature gradient is applied to LaFeO 3 parallel to the interface. We find that LaFeO 3 exhibits an intrinsic spin Nernst effect when inversion symmetry is broken on the axes parallel to both the applied temperature gradient and the direction of spin transport, which can result in a spin injection across the insulator/metal interface. Furthermore, our paper provides a general derivation of a symmetry-breaking-induced spin Nernst effect, which may open a path to engineering a finite spin Nernst effect in systems where it would otherwise not arise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Rational Design and Reticulation of Infinite qbe Rod Secondary Building Units into Metal–Organic Frameworks through a Global Desymmetrization Approach for Inverse C 3 H 8 /C 3 H 6 Separation

Abstract The development of reticular chemistry has enabled the construction of a large array of metal–organic frameworks (MOFs) with diverse net topologies and functions. However, dominating this class of materials are those built from discrete/finite secondary building units (SBUs), yet the designed synthesis of frameworks involving infinite rod‐shaped SBUs remain underdeveloped. Here, by virtue of a global linker desymmetrization approach, we successfully targeted a novel Cu‐MOF (Cu‐ASY) incorporating infinite Cu‐carboxylate rod SBUs with its structure determined by micro electron diffraction (MicroED) crystallography. Interestingly, the rod SBU can be simplified as a unique cylindric sphere packingqbetubule made of [4 3 .6 2 ] tiles, which further connect the tritopic linkers to give a newly discovered 3,5‐connectedgfcnet. Cu‐ASY is a permanent ultramicroporous material featuring 1D channels with highly inert surfaces and shows a preferential adsorption of propane (C 3 H 8 ) over propene (C 3 H 6 ). The efficiency of C 3 H 8 selective Cu‐ASY is validated by multicycle breakthrough experiments, giving C 3 H 6 productivity of 2.2 L/kg. Density functional theory (DFT) calculations reveal that C 3 H 8 molecules form multiple C−H⋅⋅⋅π and atypical C−H⋅⋅⋅ H−C van der Waals interactions with the inner nonpolar surfaces. This work therefore highlights the linker desymmetrization as an encouraging and intriguing strategy for achieving unique MOF structures and properties.

Chemistry↗

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗

Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′ 2 M Type Trimetallic MOF Nodes

Metal-organic frameworks have emerged as promising materials in the field of catalysis. They offer an optimal ground for screening catalysts and tailoring their catalytic properties. Here, in this work, via density functional theory (DFT) calculations, we investigated the catalytic activity of the trimetallic MOF nodes, M' 2 M for propylene oligomerization, by varying the active metal M from Sc to Cu with M' being Fe, aiming to grasp the impact of altering the active atoms on the catalyst's activity. Additionally, we examined how substituting the spectator atom, M', with other transition metals, i.e., from Sc to Cu, affects these energy barriers, keeping Ni as the active metal. We proposed several cases with lower or comparable energy barriers to the experimentally reported Fe 2 Ni trimetallic MOF node. In addition, we found a correlative relationship between spin-density from natural population analysis and energy barriers in the realm of C-C bond formation, whereby an elevation in spin-density is found to be inversely proportional to the magnitude of the energy barriers. Moreover, we calculated the energy barriers for C-C coupling and beta-hydride elimination using multireference NEVPT2 calculations on top of the CASSCF wave function to validate the rate-determining step that is predicted by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Linear and nonlinear optical responses in the chiral multifold semimetal RhSi

Chiral topological semimetals are materials that break both inversion and mirror symmetries. They host interesting phenomena such as the quantized circular photogalvanic effect (CPGE) and the chiral magnetic effect. In this work, we report a comprehensive theoretical and experimental analysis of the linear and nonlinear optical responses of the chiral topological semimetal RhSi, which is known to host multifold fermions. We show that the characteristic features of the optical conductivity, which display two distinct quasi-linear regimes above and below 0.4 eV, can be linked to excitations of different kinds of multifold fermions. The characteristic features of the CPGE, which displays a sign change at 0.4 eV and a large non-quantized response peak of around 160 μA/V 2 at 0.7 eV, are explained by assuming that the chemical potential crosses a flat hole band at the Brillouin zone center. Our theory predicts that, in order to observe a quantized CPGE in RhSi, it is necessary to increase the chemical potential as well as the quasiparticle lifetime. More broadly, our methodology, especially the development of the broadband terahertz emission spectroscopy, could be widely applied to study photogalvanic effects in noncentrosymmetric materials and in topological insulators in a contact-less way and accelerate the technological development of efficient infrared detectors based on topological semimetals.

Materials Science↗

Fission-induced plasmas

The possibility of creating a plasma from fission fragments, and to utilize the energy of the particles to create population inversion that would lead to laser action is investigated. An investigation was made of various laser materials which could be used for nuclear-pumped lasing. The most likely candidate for a fissioning material in the gaseous form is uranium hexafluoride - UF6, and experiments were performed to investigate materials that would be compatible with it. One of the central problems in understanding a fission-induced plasma is to obtain a model of the electron behavior, and some preliminary calculations are presented. In particular, the rates of various processes are discussed. A simple intuitive model of the electron energy distribution function is also shown. The results were useful for considering a mathematical model of a nuclear-pumped laser. Next a theoretical model of a (3)He-Ar nuclear-pumped laser is presented. The theory showed good qualitative agreement with the experimental results.

Harries, W. L.↗

Resummation for lattice QCD calculation of generalized parton distributions at nonzero skewness

Large-momentum effective theory (LaMET) provides an approach to directly calculate the x-dependence of generalized parton distributions (GPDs) on a Euclidean lattice through power expansion and a perturbative matching. When a parton’s momentum becomes soft, the corresponding logarithms in the matching kernel become non-negligible at higher orders of perturbation theory, which requires a resummation. But the resummation for the off-forward matrix elements at nonzero skewness ξ is difficult due to their multi-scale nature. In this work, we demonstrate that these logarithms are important only in the threshold limit, and derive the threshold factorization formula for the quasi-GPDs in LaMET. We then propose an approach to resum all the large logarithms based on the threshold factorization, which is implemented on a GPD model. We demonstrate that the LaMET prediction is reliable for [−1 + x 0 , −ξ − x 0 ] ∪ [−ξ + x 0 , ξ − x 0 ] ∪ [ξ + x 0 , 1 − x 0 ], where x 0 is a cutoff depending on hard parton momenta. Through our numerical tests with the GPD model, we demonstrate that our method is self-consistent and that the inverse matching does not spread the nonperturbative effects or power corrections to the perturbatively calculable regions.

hadronic spectroscopy↗

Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO 3 versus Oxyl in UO 3 +

Uranium trioxide, UO 3 , has a T-shaped structure with bent uranyl, UO 2 2+ , coordinated by an equatorial oxo, O 2– . The structure of cation UO 3 + is similar but with an equatorial oxyl, O •– . Neutral and cationic uranium trioxide coordinated by nitrates were characterized by collision induced dissociation (CID), infrared multiple-photon dissociation (IRMPD) spectroscopy, and density functional theory. CID of uranyl nitrate, [UO 2 (NO 3 ) 3 ] – (complex A1), eliminates NO 2 to produce nitrate-coordinated UO 3 + , [UO 2 (O • )(NO 3 ) 2 ]– (B1), which ejects NO 3 to yield UO 3 in [UO 2 (O)(NO 3 )] – (C1). Finally, C1 associates with H 2 O to afford uranyl hydroxide in [UO 2 (OH) 2 (NO 3 )] – (D1). IRMPD of B1, C1, and D1 confirms uranyl equatorially coordinated by nitrate(s) along with the following ligands: (B1) radical oxyl O •– ; (C1) oxo O 2– ; and (D1) two hydroxyls, OH – . As the nitrates are bidentate, the equatorial coordination is six in A1, five in B1, four in D1, and three in C1. Ligand congestion in low-coordinate C1 suggests orbital-directed bonding. Hydrolysis of the equatorial oxo in C1 epitomizes the inverse trans influence in UO 3 , which is uranyl with inert axial oxos and a reactive equatorial oxo. The uranyl ν 3 IR frequencies indicate the following donor ordering: O 2– [best donor] >> O •– > OH – > NO 3 – .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian model mixing with multireference energy density functional

Reliably predicting nuclear properties across the entire chart of isotopes is important for applications ranging from nuclear astrophysics to superheavy science to nuclear technology. To this day, however, all the theoretical models that can scale at the level of the chart of isotopes remain semiphenomenological. Because they are fitted locally, their predictive power can vary significantly; different versions of the same theory provide different predictions. Bayesian model mixing takes advantage of such imperfect models to build a local mixture of a set of models to make improved predictions. Earlier attempts to use Bayesian model mixing for mass table calculations relied on models treated at single-reference energy density functional level, which fail to capture some of the correlations caused by configuration mixing or the restoration of broken symmetries. In this study we have applied Bayesian model mixing techniques within a multireference energy density functional (MR-EDF) framework. We considered predictions of two-particle separation energies from particle number projection or angular momentum projection with four different energy density functionals—a total of eight different MR-EDF models. We used a hierarchical Bayesian stacking framework with a Dirichlet prior distribution over weights together with an inverse log-ratio transform to enable positive correlations between different models. We found that Bayesian model mixing provides significantly improved predictions compared to the participating models. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evidence for the Magnetic Breakout Model in an Equatorial Coronal-Hole Jet

Small, impulsive jets commonly occur throughout the solar corona, but are especially visible in coronal holes. Evidence is mounting that jets are part of a continuum of eruptions that extends to much larger coronal mass ejections and eruptive flares. Because coronal-hole jets originate in relatively simple magnetic structures, they offer an ideal testbed for theories of energy buildup and release in the full range of solar eruptions. We analyzed an equatorial coronal-hole jet observed by the Solar Dynamics Observatory (SDO)/AIA (Atmospheric Imaging Assembly)) on 2014 January 9 in which the magnetic-field structure was consistent with the embedded-bipole topology that we identified and modeled previously as an origin of coronal jets. In addition, this event contained a mini-filament, which led to important insights into the energy storage and release mechanisms. SDO/HMI (Solar Dynamics Observatory/Helioseismic and Magnetic Imager) magnetograms revealed footpoint motions in the primary minority-polarity region at the eruption site, but show negligible flux emergence or cancellation for at least 16 hours before the eruption. Therefore, the free energy powering this jet probably came from magnetic shear concentrated at the polarity inversion line within the embedded bipole. We find that the observed activity sequence and its interpretation closely match the predictions of the breakout jet model, strongly supporting the hypothesis that the breakout model can explain solar eruptions on a wide range of scales.

Sun: filaments↗

Single and dual metal atom catalysts for enhanced singlet oxygen generation and oxygen reduction reaction

We demonstrate rational design of graphene-supported single and dual metal atom catalysts (SACs and DACs) for photocatalytic applications, such as singlet oxygen ( 1 O 2 ) sensitization and H 2 O 2 production. Here we combine density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with experimental verifications. We found a synergistic effect between triplet sensitization and triplet–triplet (Dexter) energy transfer; both play a role in the photocatalytic activity through the volcano plot of 3d transition metal SACs. More specifically, FeN 4 -SAC exhibits a low ISC energy gap (ΔE ISC ) of 0.039 eV, compared with 0.108 eV for FeNiN8-DACs, both possessing a high Bader charge transfer of 0.366 e- and 0.405 e-, respectively. Guided by these computational results, we synthesized a series of SACs and a DAC and confirmed their structures with scanning transmission electron microscopy (STEM) along with the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS). We then confirm their band structures with low-energy inverse photoemission spectroscopy (LEIPS) and UV-vis-NIR. Subsequently, we synthesized the catalysts for the photooxygenation of anthracene and two-electron oxygen reduction reaction (ORR) to measure their photocatalytic activity. We found that H 2 O 2 production through the two-electron ORR competes with the 1 O 2 generation through Dexter energy transfer. FeN 4 -SAC demonstrates a high photooxygenation conversion of 86% and a high 1 O 2 quantum yield of 1.04, obtained from electron spin resonance (ESR) spectroscopy, with low H 2 O 2 production. In contrast, NiN 4 -SAC exhibits a low 1 O 2 generation and a high H 2 O 2 production mainly because of the high Gibbs free energy of the OOH* intermediate. In conclusion, this work proposes an effective DFT-guided strategy for designing SACs and DACs for various photocatalytic applications.

36 MATERIALS SCIENCE↗

Steady Secondary Flows Generated by Periodic Compression and Expansion of an Ideal Gas in a Pulse Tube

This study establishes a consistent set of differential equations for use in describing the steady secondary flows generated by periodic compression and expansion of an ideal gas in pulse tubes. Also considered is heat transfer between the gas and the tube wall of finite thickness. A small-amplitude series expansion solution in the inverse Strouhal number is proposed for the two-dimensional axisymmetric mass, momentum and energy equations. The anelastic approach applies when shock and acoustic energies are small compared with the energy needed to compress and expand the gas. An analytic solution to the ordered series is obtained in the strong temperature limit where the zeroth-order temperature is constant. The solution shows steady velocities increase linearly for small Valensi number and can be of order I for large Valensi number. A conversion of steady work flow to heat flow occurs whenever temperature, velocity or phase angle gradients are present. Steady enthalpy flow is reduced by heat transfer and is scaled by the Prandtl times Valensi numbers. Particle velocities from a smoke-wire experiment were compared with predictions for the basic and orifice pulse tube configurations. The theory accurately predicted the observed steady streaming.

Lee, Jeffrey M.↗