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DOE OSTI2025

Multiplicity dependence of (multi-)strange hadrons in oxygen-oxygen collisions at $\sqrt{s_{NN}}$ TeV using EPOS4 and AMPT

It is anticipated that the Large Hadron Collider (LHC) will collect data from oxygen-oxygen (O+O) collisions at a center-of-mass energy of $\sqrt{s_{NN}}$ = 7 TeV to explore the effects observed in high multiplicity proton-proton (p+p) and proton-lead (p+pb) collisions that closely related to lead-lead (Pb+Pb) collisions. Furthermore, these effects include azimuthal asymmetries in particle production, as well as variations in the abundances and momentum distributions across different hadron species, which are indicative of collective particle production mechanisms induced by the interactions in the presence of a QGP. The upcoming data on O+O collisions at the LHC are expected to constrain the model parameters and refine our understanding of theoretical models. In this work, the predicted transverse momentum (p T ) spectra, rapidity density distributions (dN/dy), particle yield ratios, and p T -differential ratios of (multi)strange hadrons produced in O+O collisions at $\sqrt{s_{NN}}$ = 7 TeV using AMPT and EPOS4 models are presented. AMPT focuses on preformed hadronic interactions, while EPOS4 incorporates a QGP phase. Stronger radial flow in EPOS4 as compared to AMPT is also observed. AMPT incorporates some flow effects, but the implementation of full hydrodynamic flow in EPOS4 appears to be significantly more effective in reproducing the existing experimental data. Both models predict the final state multiplicity overlap with p+p, p+pb, and Pb+Pb collisions.

Heavy-ion collisions↗

DOE OSTI2025

Wafer-scale waveguide sidewall roughness scattering loss characterization by image processing

Photonic integrated circuits (PICs) are vital for developing affordable, high-performance optoelectronic devices that can be manufactured at an industrial scale, driving innovation and efficiency in various applications. Optical loss of modes in thin film waveguides and devices is a critical measure of their performance. Thin film growth, lithography, masking, and etching processes are imperfect processes that introduce significant sidewall and top-surface roughness and cause dominating optical losses in waveguides and photonic structures. This roughness, as perturbations couple light from guided to far-field radiation modes, leads to scattering losses that can be estimated from theoretical models. Typically, with UV-based lithography, sidewall roughness is significantly larger than wafer-top surface roughness. Atomic force microscopy (AFM) imaging measurement gives a 3D and high-resolution roughness profile, but the measurement is inconvenient, costly, and unscalable for large-scale PICs and at wafer-scale. Here, we evaluate the sidewall roughness profile based on 2D high-resolution scanning electron microscope (SEM) imaging. We characterized the loss on two homemade nitride and oxide films on 3-inch silicon wafers with 12 waveguide devices on each and correlated the scattering loss estimated from a 2D image-based sidewall profile and theoretical Payne model. The lowest loss of guided fundamental transverse electric (TE 0 ) mode is found at 0.075 dB/cm at 633 nm across 24 devices, a record at visible wavelength. Our work shows 100% success (edge continuity span exceeding 95% of image width/height) in edge detection in image processing of all images to estimate autocorrelation function and optical mode loss. These demonstrations offer valuable insights into waveguide sidewall roughness and a comparison of experimental and 2D SEM image processing based loss estimations with applications in loss characterization at wafer-scale PICs.

Khurana, Mohit (ORCID:0000000207898672)↗

DOE OSTI2025

Graphene reinforced UHMWPE fibers

Thermoplastic polymers are increasingly used in electric vehicles, hydrogen fuel cell vehicles, and other decarbonization applications due to their lightweight and formability. Higher-strength polymers are needed to supplant metals in the vehicle structure, thereby reducing mass and improving efficiency. Ultra-high molecular weight polyethylene (UHMWPE) fibers possess one of the highest strength-to-weight ratios of technical polymers, and further improvement via reinforcement by nanofillers, such as graphene, will expand their performance envelope. Here, in this work, UHMWPE/graphene nanocomposite fibers were gel spun and characterized for their morphological, microstructural, thermal, and mechanical properties. The addition of a low fraction of graphene improved the tensile strength of the fibers by 25% and tensile modulus by 32%. Differential scanning calorimetry showed an increase in melting temperature and degree of crystallinity, which indicates improved coordination of the molecular chains induced by the addition of graphene. The reinforcement also affected the cross-sectional shape of the fibers; the aspect ratio of the fibers’ elliptical shape declined with increasing graphene content showing the skeletal effect of the graphene nanofillers in the polymer matrix. The reinforcing effect of graphene declined above a threshold concentration, and theoretical modeling was applied to demonstrate that increased agglomerates led to reduced properties. This work demonstrates a simple, effective method to produce graphene-reinforced UHMWPE fibers and lays a foundation for understanding the potential for leveraging graphene to form ultra-high-performance nanocomposite fibers for myriad engineering applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

StreamGen: Connecting Populations of Streams and Shells to Their Host Galaxies

In this work, we study how the abundance and dynamics of populations of disrupting satellite galaxies change systematically as a function of host galaxy properties. We apply a theoretical model of the phase-mixing process to classify intact satellite galaxies and stellar streamlike and shell-like debris in ∼1500 Milky Way–mass systems generated by a semi-analytic galaxy formation code, SatGen. In particular, we test the effect of host galaxy halo mass, disk mass, ratio of disk scale height to length, and stellar feedback model on disrupting satellite populations. We find that the counts of tidal debris are consistent across all host galaxy models, within a given host mass range, and that all models can have streamlike debris on low-energy orbits, consistent with that observed around the Milky Way. However, we find a preference for streamlike debris on lower-energy orbits in models with a thicker (lower-density) host disk or on higher-energy orbits in models with a more massive host disk. Importantly, we observe significant halo-to-halo variance across all models. These results highlight the importance of simulating and observing large samples of Milky Way–mass galaxies and accounting for variations in host properties when using disrupting satellites in studies of near-field cosmology.

dark matter↗

DOE OSTI2024

Fine-tuning catalytic selectivity by modulating catalyst-environment interactions: CO 2 hydrogenation over Pd-based catalysts

Capturing catalytic behaviors under operational conditions is pivotal to gaining a mechanistic understanding and promoting the design of robust catalysts. The challenge lies in the difficulty of monitoring real-time surface dynamics driven by catalyst-environment interactions. Here, in this work, we introduce a framework based on density functional calculations and kinetic modeling. This framework significantly improves the accuracy of theoretical models’ descriptions of experimental observations by quantifying environmental impacts on surface phases and active sites. CO 2 hydrogenation over Pd-based catalysts is taken as a showcase. The observed selectivity variations of Pd and Pd-M bimetallic catalysts strongly correlate with hydrogen coverage maintained under typical CO 2 hydrogenation conditions. By reducing the amount of surface hydrogen, the selectivity tuned effectively from formic acid toward CO and methanol. This study not only deepens the comprehension of dynamics of active sites under active chemical conditions but also introduces an alternative opportunity for catalytic tuning by modulating catalyst-environment interactions.

03 NATURAL GAS↗

DOE OSTI2025

Thermalization from quantum entanglement: Jet simulations in the massive Schwinger model

We investigate the emergence of thermalization in a quantum-field-theoretic model mimicking the production of jets in QCD: the massive lattice Schwinger model coupled to external sources. Specifically, we compute the expectation values of local operators as functions of time and compare them to their thermal counterparts, quantify the overlap between the evolving density matrix and the thermal one, and compare the dynamics of the energy-momentum tensor to predictions from relativistic hydrodynamics. Through these studies, we find that the system approaches thermalization at late times and elucidate the mechanisms by which quantum entanglement drives thermalization in closed field-theoretic systems. Our results show how thermodynamic behavior emerges in real time from unitary quantum dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Graph-Based Modeling and Decomposition of Hierarchical Optimization Problems

We present a graph-theoretic modeling approach for hierarchical optimization that leverages the OptiGraph abstraction implemented in the Julia package Plasmo.jl. We show that the abstraction is flexible and can effectively capture complex hierarchical connectivity that arises from decision-making over multiple spatial and temporal scales (e.g., integration of planning, scheduling, and operations in manufacturing and infrastructures). We also show that the graph abstraction facilitates the conceptualization and implementation of decomposition and approximation schemes. Specifically, we propose a graph-based Benders decomposition (gBD) framework that enables the exploitation of hierarchical (nested) structures and that uses graph aggregation/partitioning procedures to discover such structures. In addition, we provide a Julia implementation of gBD, which we call PlasmoBenders.jl. We illustrate the capabilities using examples arising in the context of energy and power systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Observation of Coherent 𝜙⁡(1020) Meson Photoproduction in Ultraperipheral PbPb Collisions at $\sqrt{𝑠_{NN}}$ = 5.36 TeV

The first observation of coherent 𝜙⁡(1020) meson photoproduction off heavy nuclei is presented using ultraperipheral lead-lead collisions at a center-of-mass energy per nucleon pair of 5.36 TeV. The data were collected by the CMS experiment and correspond to an integrated luminosity of 1.62 μ⁢𝑏 −1 . The 𝜙⁡(1020) meson signals are reconstructed via the 𝐾 + ⁢𝐾 − decay channel. The production cross section is presented as a function of the 𝜙⁡(1020) meson rapidity in the range 0.3 < |𝑦| < 1.0, probing gluons that carry a fraction of the nucleon momentum (𝑥) around 10 −4 . The observed cross section exhibits little dependence on rapidity and is significantly suppressed, by a factor of ∼5, compared to a baseline model that treats a nucleus as a collection of free nucleons. Theoretical models that incorporate the nuclear shadowing effect generally provide a better description of the 𝜙⁡(1020) data than those incorporating gluon saturation. This study establishes a powerful new tool for exploring nuclear effects and nuclear gluonic structure in the small-𝑥 regime at a unique energy scale bridging the perturbative and nonperturbative quantum chromodynamics domains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Observation of flow vector fluctuations in p–Pb collisions at $\sqrt{{s}_{NN}}=5.02$ TeV

Measurements of transverse momentum (pT) and pseudorapidity (η) dependent flow vector fluctuations in p–Pb collisions at $$\sqrt{{s}_{NN}}=5.02$$ TeV at the CERN Large Hadron Collider are presented. By studying long-range two-particle correlations with a template fit method, potential biases from non-flow effects such as jets and resonance decays are effectively suppressed. Significant pT- and η-dependent fluctuations of the second-harmonic flow vector are observed with more than 5σ confidence in p–Pb collisions, similar to the observations in Pb–Pb collisions. The influence of residual non-flow effects has been evaluated and cannot account for the observed fluctuations, thereby confirming the observation of flow vector fluctuations in small collision systems at the LHC. Comparisons to model calculations from 3DGlauber+MUSIC+UrQMD and the parton transport model from AMPT are also presented. The measurements provide constraints on the theoretical modelling of the three-dimensional initial geometry and its event-by-event fluctuations, offering critical insights into the origin of collective flow in small collision systems at the LHC.

Abdallah, D A H↗

DOE OSTI2025

Measurements of Gamow-Teller transitions from 59 Co via the 59 Co ⁢(𝑡, 3 He +𝛾) charge-exchange reaction and its application to the stellar electron-capture rates

Electron-capture reactions on iron-group nuclei play a crucial role in the late stages of massive star evolution. Since stellar evolution simulations depend on accurate electron-capture rates—which are highly sensitive to the detailed Gamow-Teller (GT) strength distributions—reliable theoretical models are essential. However, experimental data on GT strength distributions are scarce. High-resolution measurements are therefore vital for benchmarking and improving these theoretical calculations. To provide high-resolution data on Gamow-Teller strength distributions of iron-group nuclei and to compare these results with theoretical calculations within this mass region. Differential cross sections for the 59 Co ⁢(𝑡, 3 He)⁢ 59 Fe charge-exchange reaction at 115 MeV/u were measured using the S800 spectrometer. Furthermore, to resolve individual levels that are not distinguishable in the S800 particle singles data, coincident 𝛾 rays from the 59 Fe residual nucleus were detected by using the Gamma-Ray Energy Tracking In-beam Nuclear Array 𝛾-ray tracking array. Here, the Gamow-Teller transition strength distribution from the ground state of 59 Co to 59 Fe was extracted up to an excitation energy of 10 MeV. Additionally, transition strengths for several low-lying states were determined from coincident 𝛾-ray measurements. Electron-capture rates calculated using the present data indicate that these low-lying states contribute significantly to the overall rates in relevant stellar environments. The experimental results show reasonable agreement with theoretical predictions based on both shell-model and projected shell-model calculations. High-resolution data on Gamow-Teller strength distributions—particularly for individual low-lying states—are essential for accurately determining electron-capture rates in iron-group nuclei. Coincident 𝛾-ray measurements provide a powerful tool for obtaining such detailed information. While the present work demonstrates that shell-model calculations successfully reproduce the experimental results, such comparisons are scarce and more experimental data are desirable.

59 ≤ A ≤ 89↗

DOE OSTI2025

Modelling Thomson Scattering in a Hydrogen Plasma at Stellar Interior Conditions Using the Hypernetted‐Chain Approach

Under the extreme conditions found in small stars, where electron degeneracy and Coulomb coupling are significant, accurate modeling of Thomson scattering is crucial for determining opacity, a primary quantity for stellar energy transport. We use hypernetted-chain calculations, incorporating quantum pseudopotentials and electron-exchange effects to obtain the electron–electron static structure factor to calculate the Thomson scattering transport cross-section for conditions prevailing in the interior of small stars. These results are compared to those from average-atom simulations and analytical calculations. Our findings support laboratory astrophysics experiments aimed at benchmarking opacity models for stellar interiors, particularly for red dwarf stars, and help to bridge theoretical models with observations.

ICF↗

DOE OSTI2026

Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Polyenes serve as a rigorous test for theoretical models and electronic structure methods, playing a key role in advancing computational and theoretical chemistry. Here, we present a high-level theoretical investigation of linear, all-trans polyenes using energy gradients and nonadiabatic coupling vectors based on an MR-CISD wave function to describe electronic transitions involving the ground state (1 1 A g – ) and three low-lying excited states (2 1 A g – , 1 1 B u + , and 2 1 B u – ) of hexatriene, octatetraene, and decapentaene. This approach enables accurate evaluation of both adiabatic and vertical excitation and emission energies, yielding results in excellent agreement with experiment, as well as locating minima on the crossing seam between adiabatic states. Our results show that vertical excitation energies to the 1 1 B u + state are blue-shifted by 0.2–0.3 eV relative to the experimental absorption maximum, whereas the vertical emission energy from the 2 1 A g – state is red-shifted by ∼0.2 eV relative to the experimental emission maximum. Upon relaxation from the Franck–Condon geometry, the 2 1 A g – state stabilizes by around 1 eV, compared to 0.2–0.3 eV for the 1 1 B u + state. An analysis of the S 1 /S 0 crossing seam in hexatriene shows that its minimum involves asymmetric backbone deformations and provides an efficient channel for ultrafast internal conversion to the ground state, consistent with the absence of detectable fluorescence in this molecule. These results demonstrate the power of analytic gradients and nonadiabatic coupling vectors based on an MR-CISD wave function for accurately characterizing the electronic structure and photophysics of polyenes.

Excited states↗

DOE OSTI2026

Mechanism, Thermochemistry, and Kinetics for the CH + N 2 Reaction Leading to Prompt NO Formation in Combustion

Here, the reaction of CH + N 2 forming H + NCN is a remarkable example of activation of the nitrogen triple bond and is an important source of prompt NO in combustion. The reaction pathway is complex and proceeds through two competing mechanisms: a cyclic addition channel initiated by c-HC(NN) and a chain-addition channel initiated by HCNN, both of which eventually form HNCN prior to dissociation to H + NCN. This work reinvestigates this reaction with composite coupled cluster protocols, including a novel spin-flip equation of motion coupled cluster scheme, combined with pragmatic two-dimensional master equation simulations of the resulting rate coefficients. These improved calculations predict the CH + N 2 rate coefficient between the two more recent previous theoretical results and reduce the uncertainties of the best theoretical models of this reaction to less than a factor of 1.3. Additionally, we provide a closer theoretical investigation of the simultaneous dependence of the CH + N 2 rate coefficient on pressure and temperature, and affirm that collisionally stabilized HNCN, another potential source of prompt NO, emerges as an appreciable product of this reaction under conditions relevant to automotive internal combustion engines and aircraft gas turbine engines.

Nguyen, Thanh Lam [Univ. of Florida, Gainesville, ↗

DOE OSTI2026

Search for new physics in the final state with a single photon and large missing transverse momentum in proton-proton collisions at √𝑠 =13 TeV

A search for new physics in events featuring a single photon and missing transverse momentum is presented, using proton-proton √𝑠 =13 TeV collision data corresponding to an integrated luminosity of 101 fb −1 collected by the CMS experiment at the CERN LHC between 2017 and 2018. This analysis, combined with a previous study of 36 fb −1 of 2016 data (totaling 137 fb −1 ), reveals no significant deviations from standard model expectations. The results are then used to establish 95% confidence level limits on parameters in theoretical models involving dark matter and large extra dimensions. Compared to the 2016-only analysis, this search achieves up to a 14% improvement in exclusion reach for mediator masses in simplified dark matter models, along with 11% and 10% enhancements in the limits on the effective field theory suppression scale and the fundamental Planck scale, respectively. These results are the most stringent constraints on these parameters to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Optical and Plasmonic Properties of High-Electron-Density Epitaxial and Oxidative Controlled Titanium Nitride Thin Films

The present paper reports on the fabrication, detailed structural characterizations, and theoretical modeling of titanium nitride (TiN) and its isostructural oxide derivative, titanium oxynitride (TiNO) thin films that have excellent plasmonic properties and that also have the potential to overcome the limitation of noble metal and refractory metals. The TiNO films deposited at 700 °C in high vacuum conditions have the highest reflectance (R = ~ 95%), largest negative dielectric constant (ε 1 = –161), and maximal plasmonic figure of merit (FoM = –ε 1 /ε 2 ) of 1.2, followed by the 600 °C samples deposited in a vacuum (R = ~ 85%, ε 1 = –145, FoM = 0.8) and 700 °C–5 mTorr sample (R = ~ 82%, ε 1 = –8, FoM = 0.3). To corroborate our experimental observations, we calculated the phonon dispersions and Raman active modes of TiNO by using the virtual crystal approximation. From the experimental and theoretical studies, a multilayer optical model has been proposed for the TiN/TiNO epitaxial thin films for obtaining individual complex dielectric functions from which many other optical parameters can be calculated. The advantages of oxide derivatives of TiN are the continuation of similar free electron density as in TiN and the acquisition of additional features such as oxygen-dependent semiconductivity with a tunable bandgap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Particle Dark Matter Across Scales (Final Technical Report)

The research supported by this DOE grant investigated the nature of dark matter, particularly its particle properties and astrophysical manifestations, over the period of 2018 to 2024. The proposal focused on leveraging astrophysical probes, cosmological models, and high-resolution simulations to further our understanding of dark matter, its possible interactions, and the theoretical models that could explain its properties. This research directly contributes to the DOE's mission of exploring the fundamental constituents of the universe, advancing particle physics, and using cosmological and astrophysical observations to detect dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Comparison of theory with the experimental characterization of the spatial frequency response of interferometers using a binary pseudo-random array sample

Experimental evaluations of the surface height response of an interference microscope using a binary pseudo-random array test sample are compared with a theory based on a Fourier optics model. Measurements of key instrument characteristics, including the illumination, imaging, and obscuring apertures of three different Mirau objectives, support the theoretical calculations. Agreement between experimental and theoretical modeling confirms the predictability of the spatial frequency response for the purpose of specification and optimization of instrument configuration for specific metrology tasks. The results also provide confidence in methods of compensating for the decrease in instrument response with spatial frequency.

Calibration↗

DOE OSTI2026

Theoretical and kinetic modeling study of hydrazine oxidation

The present work constitutes the first theoretical and kinetic modeling study of hydrazine oxidation, which may be important for burnout in ammonia-fueled combustion. The kinetics of the oxidation of N 2 H 4 , N 2 H 3 and tHNNH by molecular oxygen were investigated via a quantum chemistry/canonical transition state theory approach. Geometries and anharmonic frequencies were obtained with density functional theory, and energies from coupled cluster calculations (CCSD(T)) extrapolated to the infinite basis set limit, with corrections for core-valence electron correlation, scalar relativistic effects, and higher level correlation up to lambda coupled cluster, CCSDT(Q) Λ . The key reactions occurred on the N 2 H 4 O 2 potential energy surface, where the results indicated a fast reaction of N 2 H 3 with HO 2 via singlet adducts to yield tHNNH + H 2 O 2 and HNN(H)O + H 2 O, while reaction on the triplet surface proceeds via a bound complex followed by a tight, submerged barrier to yield N 2 H 4 + O 2 . The results were incorporated in a detailed reaction mechanism, which was used to interpret the shock tube results from Michel and Wagner (1965) on the effect of O 2 on hydrazine conversion at 1100–1400 K. The kinetic model captured qualitatively the observed behavior, but underestimated the reaction rate under oxidizing conditions. The hydrazine pyrolysis chemistry dominated conversion at reducing conditions and/or high temperature. At oxidizing conditions and intermediate temperatures (≲ 1400 K), reactions of N 2 -amines with HO 2 and O 2 were important for the oxidation rate.

Ab initio calculations↗