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At least 865 records · Page 48

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DOE OSTI2025

Investigating late-stage particle production in pp collisions with balance functions

Balance functions have been regarded in the past as a method of investigating the late-stage hadronization found in the presence of a strongly-coupled medium. They are also used to constrain mechanisms of particle production in large and small collision systems. Charge balance functions for inclusive and identified particle pairs are reported as a function of charged particle multiplicity in proton–proton collisions simulated with the PYTHIA8 and the EPOS4 models. The charge balance functions of inclusive, pion, kaon, and proton pairs exhibit amplitudes and shapes that depend on particle species and differ significantly in the two models due to the different particle production mechanisms implemented in PYTHIA and EPOS. The shapes and amplitudes also evolve with multiplicity in both models. In addition, the evolution of the longitudinal rms width and that of balance functions integrals with multiplicity (and average transverse momentum) feature significant differences in the two models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Measurement of W±-boson differential cross-sections in proton–proton collisions with low pile-up data at s=5.02 TeV and 13TeV with the ATLAS detector

High precision single-differential W±$$W^\pm $$-boson production cross-sections as a function of electron or muon transverse momentum pT$$p_\textrm{T}$$ or their pseudorapity η$$\eta $$, as well as double-differential cross-sections as functions of these variables, are measured in proton–proton collisions at centre-of-mass energies s=5.02$$\sqrt{s}=5.02$$ TeV and 13 TeV. The W-boson charge asymmetry as a function of lepton η$$\eta $$ is also measured. The data, collected in dedicated runs at reduced instantaneous luminosity with the ATLAS detector at the Large Hadron Collider, correspond to integrated luminosities of 255 pb-1$$^{-1}$$ at 5.02 TeV and 338 pb-1$$^{-1}$$ at 13 TeV. The measurements are in agreement with Standard-Model predictions calculated at next-to-next-to-leading-order in the strong coupling constant αs$$\alpha _s$$ including transverse-momentum resummation at next-to-next-to-leading logarithmic accuracy using several parton distribution functions. The impact of the measured differential cross-sections as a function of lepton η$$\eta $$ on the determination of these functions is studied using a profiling technique.

Aad, G↗

DOE OSTI2020

Positronium on the light front

Basis Light-front Quantization (BLFQ) is a newly developed nonperturbative approach, aiming at solving relativistic bound systems based on the Hamiltonian formalism of light-front dynamics. Here, in this work, we introduce its application to the positronium system at strong coupling, α = 0.3, with a dynamical photon mediating the interaction between the positron and the electron. Non-perturbative mass renormalization is needed to cancel the fermion self-energy divergence. Finally, we present the resulting mass spectrum, light-front wave functions (LFWFs), and the photon distribution inside positronium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

An Efficient B-Spline Lagrangian/Eulerian Method for Compressible Flow, Shock Waves, and Fracturing Solids

This study presents a new method for modeling the interaction between compressible flow, shock waves, and deformable structures, emphasizing destructive dynamics. Extending advances in time-splitting compressible flow and the Material Point Methods (MPM), we develop a hybrid Eulerian and Lagrangian/Eulerian scheme for monolithic flow-structure interactions. We adopt the second-order WENO scheme to advance the continuity equation. To stably resolve deforming boundaries with sub-cell particles, we propose a blending treatment of reflective and passable boundary conditions inspired by the theory of porous media. The strongly coupled velocity-pressure system is discretized with a new mixed-order finite element formulation employing B-spline shape functions. Shock wave propagation, temperature/density-induced buoyancy effects, and topology changes in solids are unitedly captured.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Streaming Data in HPC Workflows Using ADIOS

The “IO Wall” problem, in which the gap between computation rate and data access rate grows continuously, poses significant problems to scientific workflows which have traditionally relied upon using the filesystem for intermediate storage between workflow stages. One way to avoid this problem in scientific workflows is to stream data directly from producers to consumers and avoiding storage entirely. However, the manner in which this is accomplished is key to both performance and usability. This paper presents the Sustainable Staging Transport, an approach which allows direct streaming between traditional file writers and readers with few application changes. SST is an ADIOS “engine”, accessible via standard ADIOS APIs, and because ADIOS allows engines to be chosen at run-time, many existing file-oriented ADIOS workflows can utilize SST for direct application-to-application communication without any source code changes. This paper describes the design of SST and presents performance results from various applications that use SST, for feeding model training with simulation data with substantially higher bandwidth than the theoretical limits of Frontier’s file system, for strong coupling of separately developed applications for multiphysics multiscale simulation, or for in situ analysis and visualization of data to complete all data processing shortly after the simulation finishes.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

DOE OSTI2020

Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Charge heterogeneity is a prevalent feature in many electrochemical systems. In a commercial cathode of Li-ion batteries, the composite is hierarchically structured across multiple length scales including the sub-micron single-crystal primary-particle domains up to the macroscopic particle ensembles. The redox kinetics of charge transfer and mass transport strongly couples with mechanical stresses. This interplay catalyzes substantial heterogeneity in the charge (re)distribution, stresses, and mechanical damage in the composite electrode during charging and discharging. We assess the heterogeneous electrochemistry and mechanics in a LiNi x Mn y Co z O 2 (NMC) cathode using a fully coupled electro-chemo-mechanics model at the cell level. A microstructure-resolved model is constructed based on the synchrotron X-ray tomography data. We calculate the stress field in the composite and then quantitatively evaluate the kinetics of surface charge transfer and Li transport biased by mechanical stresses. We further model the cyclic behavior of the cell. The repetitive deformation of the active particles and the weakening of the interfacial strength cause gradual increase of the interfacial debonding. The mechanical damage impedes electron transfer, incurs more charge heterogeneity, and results in the capacity degradation in batteries over cycles.

25 ENERGY STORAGE↗

DOE OSTI2023

Multiscale Ecosystem for solving Maxwell-Schrodinger equations of open quantum systems (OpenMS)

Light-matter interactions play an important role in many branches of physics, chemistry, energy, and materials science. In the strong coupling regime, light-matter interactions are able to tune the materials properties via the formation of new quasiparticles, such as plasmons and polaritons. However, theoretical and numerical modeling of the light-matter interaction-mediated processes remain a big challenge because light-matter interactions are fundamentally multiscale and multiphysics problems involving multiple interactions between electrons, nuclei, and photons at different time/length scales. In the current community, light-matter interactions were treated at different levels of theoretical complexity in quantum chemistry and quantum optics. In quantum optics or quantum photonics, the matter is usually simplified as a few-level system, and the light is treated quantum-mechanically. On the other hand, quantum chemistry explores first-principles methods, including both single-particle and many-body-based techniques, to describe the electronic properties of matter in detail. However, light is usually prescribed as a classical electromagnetic field, and the light-matter interaction is taken into account as an external potential via classical approximations. This software is designed to fill current modeling shortcomings by delivering a first-ever scalable multiscale platform for simulating light-matter interactions in realistic electromagnetic environments. The software solves Maxwell and Schrodinger equations self-consistent on the heterogeneous platforms. It implements HF/DFT, TDDFT, and coupled-cluster counterparts for light-matter interactions and adopts modular programming to offload massively parallel algorithms on a large number of CPU/GPUs.

Zhang, Yu↗

DOE OSTI2022

Interfacing DNA nanotechnology and biomimetic photonic complexes: advances and prospects in energy and biomedicine

Abstract Self-assembled photonic systems with well-organized spatial arrangement and engineered optical properties can be used as efficient energy materials and as effective biomedical agents. The lessons learned from natural light-harvesting antennas have inspired the design and synthesis of a series of biomimetic photonic complexes, including those containing strongly coupled dye aggregates with dense molecular packing and unique spectroscopic features. These photoactive components provide excellent features that could be coupled to multiple applications including light-harvesting, energy transfer, biosensing, bioimaging, and cancer therapy. Meanwhile, nanoscale DNA assemblies have been employed as programmable and addressable templates to guide the formation of DNA-directed multi-pigment complexes, which can be used to enhance the complexity and precision of artificial photonic systems and show the potential for energy and biomedical applications. This review focuses on the interface of DNA nanotechnology and biomimetic photonic systems. We summarized the recent progress in the design, synthesis, and applications of bioinspired photonic systems, highlighted the advantages of the utilization of DNA nanostructures, and discussed the challenges and opportunities they provide. Graphical Abstract

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Polarization-independent photonic Bragg grating filter with cladding asymmetry

A photonic Bragg grating is a fundamental building block that reflects the direction of wave propagation through spatial phase modulation and can be implemented using sidewall corrugation. However, due to the asymmetric aspect ratio of a waveguide cross section, typical Bragg gratings exhibit a strong polarization sensitivity. Here, we show that photonic Bragg gratings with cladding asymmetry can enable polarization-independent notch filters by rotating input polarizations. Such Bragg gratings strongly couple transverse electric (TE) and transverse magnetic (TM) modes propagating in opposite directions, filtering the input signal and reflecting the rotated mode. We analyzed this polarization-rotating Bragg grating using the coupled-mode theory and experimentally demonstrated it on a silicon-on-insulator platform. Our device concept is simple to implement and compatible with other platforms, readily available as polarization transparent Bragg components.

Pimbi, Daniel (ORCID:000000025933203X)↗

DOE OSTI2023

Radiative pumping of exciton-polaritons in 2D hybrid perovskites

In addition to their attractive technological applications in photovoltaics and light emitters, the perovskite family of semiconductors has recently emerged as an excellent excitonic material for fundamental studies. Specifically, the 2D hybrid organic-inorganic perovskite (HOIP) offers the added advantage of room temperature investigations owing to their large exciton binding energy. In this work, we strongly couple excitons in 2D HOIP crystals to planar microcavity photons sustaining exciton-polaritons under ambient conditions resulting in a Rabi splitting of 290 meV. Dark excitons directly pump the polariton branch along its dispersion in resonance with the Stokes shifted emission state (radiative pumping), creating a high density of polaritons at higher in-plane momentum ( k || ). We further probe the nonlinear polariton dispersion dynamics at varying input laser fluence, which indicates efficient polariton-polariton scattering and decay to k || = 0 from higher k || . The observation of Stokes shift-assisted energy exchange of dark states with lower polaritons coupled with evidence of efficient polariton-polariton scattering makes 2D HOIPs an attractive platform to study exciton-polariton many-body physics and Bose-Einstein like condensation (BEC) at room temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Enhanced biochemical sensing with high- Q transmission resonances in free-standing membrane metasurfaces

Optical metasurfaces provide solutions to label-free biochemical sensing by localizing light resonantly beyond the diffraction limit, thereby selectively enhancing light–matter interactions for improved analytical performance. However, high-Q resonances in metasurfaces are usually achieved in the reflection mode, which impedes metasurface integration into compact imaging systems. Here, we demonstrate a metasurface platform for advanced biochemical sensing based on the physics of the bound states in the continuum (BIC) and electromagnetically induced transparency (EIT) modes, which arise when two interfering resonances from a periodic pattern of tilted elliptic holes overlap both spectrally and spatially, creating a narrow transparency window in the mid-infrared spectrum. We experimentally measure these resonant peaks observed in transmission mode (Q ~ 734 at λ ~ 8.8 µm) in free-standing silicon membranes and confirm their tunability through geometric scaling. We also demonstrate the strong coupling of the BIC-EIT modes with a thinly coated PMMA film on the metasurface, characterized by a large Rabi splitting (32 cm -1 ) and biosensing of protein monolayers in transmission mode. Our new photonic platform can facilitate the integration of metasurface biochemical sensors into compact and monolithic optical systems while being compatible with scalable manufacturing, thereby clearing the way for on-site biochemical sensing in everyday applications.

Rosas, Samir [Univ. of Wisconsin, Madison, WI (Uni↗

DOE OSTI2024

Deciphering between enhanced light emission and absorption in multi-mode porphyrin cavity polariton samples

Abstract It remains unclear how the collective strong coupling of cavity-confined photons to the electronic transitions of molecular chromophore leverages the distinct properties of the polaritonic constituents for future technologies. In this study, we design, fabricate, and characterize multiple types of Fabry-Pérot (FP) mirco-resonators containing copper(II) tetraphenyl porphyrin (CuTPP) to show how cavity polariton formation affects radiative relaxation processes in the presence of substantial non-Condon vibronic coupling between two of this molecule’s excited electronic states. Unlike the prototypical enhancement of Q state radiative relaxation of CuTPP in a FP resonator incapable of forming polaritons, we find the light emission processes in multimode cavity polariton samples become enhanced for cavity-exciton energy differences near those of vibrations known to mediate non-Condon vibronic coupling. We propose the value of this detuning is consistent with radiative relaxation of Herzberg-Teller polaritons into collective molecular states coupled to the cavity photon coherently. We contrast the feature stemming from light emission from the HT polariton state with those that occur due to polariton-enhanced light absorption. Our results demonstrate the landscape of molecular and photonic interactions enabled by cavity polariton formation using complex chromophores and how researchers can design resonators to leverage these interactions to characterize and control polaritonic properties.

Odewale, Elizabeth O.↗

DOE OSTI2025

Low-dimensional solid-state single-photon emitters

Solid-state single-photon emitters (SPEs) are attracting significant attention as fundamental components in quantum computing, communication, and sensing. Low-dimensional materials-based SPEs (LD-SPEs) have drawn particular interest due to their high photon extraction efficiency, ease of integration with photonic circuits, and strong coupling with external fields. The accessible surfaces of LD materials allow for deterministic control over quantum light emission, while enhanced quantum confinement and light–matter interactions improve photon emissive properties. This perspective examines recent progress in LD-SPEs across four key materials: zero-dimensional (0D) semiconductor quantum dots, one-dimensional (1D) nanotubes, two-dimensional (2D) materials, including hexagonal boron nitride (hBN) and transition metal dichalcogenides (TMDCs). We explore their structural and photophysical properties, along with techniques such as spectral tuning and cavity coupling, which enhance SPE performance. Finally, we address future challenges and suggest strategies for optimizing LD-SPEs for practical quantum applications.

42 ENGINEERING↗

DOE OSTI2022

A Fast Mechanical Tuner for SRF Cavities

There is a particular need for fast tuners and phase shifters for advanced superconducting accelerator RF systems. The tuners based on ferrite, ferroelectric and piezo materials are commonly used. However, those methods suffer from one or another issue of high power loss, slow response, and narrow tuning range. We propose a robust, fast (up to ~5 MHz/sec), high efficient mechanical tuner for SRF cavities operating at the frequency 50 MHz. We develop an external mechanical tuner that is strongly coupled to the cavity. The tuner design represents a trade-off of high efficiency (low RF losses and low heat flux) and frequency tunability range. Our approach solves this trade-off issue. We propose RF design which exploits two coupled resonators so that a main high-field cavity is controlled with a small tunable resonator with a flexible metallic wall operating in a relatively low RF field. Simulations, carried out for a 7.5 MV/m 50 MHz SRF Quarter Wave Resonator (QWR), show that frequency tunability at level 10⁻³ is obtainable.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

D-branes and orbit average

We study correlation functions of D-branes and a supergravity mode in AdS, which are dual to structure constants of two sub-determinant operators with large charge and a BPS single-trace operator. Our approach is inspired by the large charge expansion of CFT and resolves puzzles and confusions in the literature on the holographic computation of correlation functions of heavy operators. In particular, we point out two important effects which are often missed in the literature; the first one is an average over classical configurations of the heavy state, which physically amounts to projecting the state to an eigenstate of quantum numbers. The second one is the contribution from wave functions of the heavy state. To demonstrate the power of the method, we first analyze the three-point functions in N=4 super Yang-Mills and reproduce the results in field theory from holography, including the cases for which the previous holographic computation gives incorrect answers. We then apply it to ABJM theory and make solid predictions at strong coupling. Finally we comment on possible applications to states dual to black holes and fuzzballs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Looking at supersymmetric black holes for a very long time

We study correlation functions for extremal supersymmetric black holes. It is necessary to take into account the strongly coupled nature of the boundary supergraviton mode. We consider the case with {\cal N}=2 supercharges which is the minimal amount of supersymmetry needed to give a large ground state degeneracy, separated from the continuum. Using the exact solution for this theory we derive formulas for the two point function and we also give integral expressions for any n n -point correlator. These correlators are time independent at large times and approach constant values that depend on the masses and couplings of the bulk theory. We also explain that in the non-supersymmetric case, the correlators develop a universal time dependence at long times. This paper is the longer companion paper of arXiv:2207.00407.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Les Houches study on inclusive jet production at NNLO+NNLL

Jet production at the LHC is a powerful probe of QCD, making it ideal for precision tests and determinations of QCD parameters such as parton distribution functions and the strong coupling constant. To make the most of the abundant jet production data collected at the LHC, precise calculations are required. While state-of-the-art calculations reach next-to-next-to-leading order (NNLO) QCD accuracy, a critical assessment of the remaining uncertainties arising from non-perturbative effects and missing higher orders remains crucial for correctly interpreting comparisons between theory and data. Scale variation is nearly always used to determine effects from missing higher orders. In this article, we reassess this method in the context of inclusive jet production by performing NNLO QCD calculations supplemented by small-jet-radius resummation through next-to-next-to-leading-logarithmic accuracy (NNLL). We find that NNLL resummation can have an appreciable impact on the scale uncertainty for inclusive jet cross sections, and, for some scale choices, can lead to sizeable shifts of the central cross section. We conclude that scale variations in fixed-order and resummed calculations can drastically underestimate the impact of higher orders for commonly used jet radius parameters, and that missing higher-order estimates obtained via scale variations should be considered unreliable. Our findings add further evidence to the importance of going beyond scale variations in jet and jet substructure calculations.

Lee, Kyle↗

DOE OSTI2023

Optimal mass variables for semivisible jets

Strongly coupled hidden sector theories predict collider production of invisible, composite dark matter candidates mixed with standard model hadrons in the form of semivisible jets. Classical mass reconstruction techniques may not be optimal for these unusual topologies, in which the missing transverse momentum comes from massive particles and has a nontrivial relationship to the visible jet momentum. We apply the artificial event variable network, a semisupervised, interpretable machine learning technique that uses an information bottleneck, to derive superior mass reconstruction functions for several cases of resonant semivisible jet production. We demonstrate that the technique can extrapolate to unknown signal model parameter values. We further demonstrate the viability of conducting an actual search for new physics using this method, by applying the learned functions to standard model background events from quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗