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DOE OSTI2024

Utilizing Quantum Cascade Lasers for Ultranarrow Velocity Resolution and Quantum-State Selectivity in Molecular Beam Scattering and Spectroscopy

Here, we demonstrate the capability of a narrow linewidth quantum cascade laser (QCL) to selectively excite a very narrow velocity range of nitric oxide (σ ≤ 7(3) m/s) with a pure ro-vibrational quantum state. By implementing a counter-propagating geometry, the molecules are selectively excited according to the Doppler shift of the ro-vibrational transition frequency such that the velocity width associated with the excited molecules depends only on the QCL linewidth. We demonstrate a velocity distribution limited by the effective linewidth of our free-running QCL (Γ = 3.2 MHz). Our development provides a cost-effective, flexible approach to resolve quantum-state selective chemical dynamics with excellent velocity resolution in a wide variety of molecules with infrared-active transitions. This technique has been formulated to provide ultrahigh collisional energy resolution in molecular beams to delineate final quantum-state product pairs in studies of molecular collisions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Solvent Polarity Independent Symmetry-Breaking Charge Separation in a Slip-Stacked Covalent Terrylene Monoimide Dimer

The design of organic materials capable of efficient photoinduced charge separation in low-polarity environments is a critical challenge for advancing organic photovoltaics. Symmetry-breaking charge separation (SB-CS) offers a promising route to efficient charge separation with minimal energy loss; however, in conventional organic materials this process typically relies on polar solvents to stabilize the charge-separated state. Here, we investigate a slip-stacked terrylene monoimide dimer (TMI 2 ) engineered with intrinsic electronic asymmetry to circumvent this limitation. We demonstrate through a comprehensive suite of ultrafast spectroscopic techniques that TMI 2 undergoes remarkably efficient SB-CS regardless of solvent polarity enabled by the permanent dipole moment of TMI and the accessible intramolecular charge-transfer (ICT) character of its monomer units. Furthermore, analysis of vibronic coherences reveals that the initial state mixing is actively driven by a 193 cm –1 intermolecular mode, while the final SB-CS state is marked by a distinct vibrational fingerprint of the radical ion pair product. Our findings reveal how the intrinsic electronic asymmetry of the TMI monomers that constitute TMI 2 creates an efficient charge separation pathway that precludes the need for external stabilization from a polar solvent. Here, this work establishes a powerful molecular design principle for leveraging intrinsic monomeric asymmetry to achieve efficient charge separation in low-dielectric environments, with significant implications for the development of next-generation organic optoelectronic materials.

Aromatic compounds↗

DOE OSTI2026

Transforming jet flavour tagging at ATLAS

Jet flavour tagging enables the identification of jets originating from heavy-flavour quarks in proton–proton collisions at the Large Hadron Collider, playing a critical role in its physics programmes. This paper presents GN2, a transformer-based flavour tagging algorithm deployed by the ATLAS Collaboration that represents a different methodology compared to previous approaches. Designed to classify jets based on the flavour of their constituent particles, GN2 processes low-level tracking information in an end-to-end architecture and incorporates physics-informed auxiliary training objectives to enhance both interpretability and performance. Its performance is validated in both simulation and collision data. The measured c-jet (light-jet) rejection in data is improved by a factor of 3.5 (1.8) for a 70% b-jet tagging efficiency, compared to the previous algorithm. GN2 provides substantial benefits for physics analyses involving heavy-flavour jets, such as measurements of Higgs boson pair production and the couplings of bottom and charm quarks to the Higgs boson, and demonstrates the impact of advanced machine learning methods in experimental particle physics.

Characterization and analytical techniques↗

DOE OSTI2026

Electrochemically mediated disproportionation for selective formaldehyde upcycling in acid

Formaldehyde (FA) electrolysis is attractive for paired production of value‑added chemicals. However, conventional electrolysis adopts alkaline electrolytes, which triggers FA self-disproportionation and severe feed loss. Here we introduce a sustainable and selective strategy for valorizing FA through electrochemically mediated disproportionation in acidic electrolytes. By leveraging a dual-electrode system consisting of a hydrophobic copper tetraminophthalocyanine layer (CuTAPc-layer) cathode and a Pt 2 Ru bimetallic anode, we efficiently convert FA into methanol and formic acid at high Faradaic efficiencies of 93.2% and 91.3%, respectively. Compared with alkaline FA oxidation, which can lose up to 76% FA and complicate downstream separation, the acidic system suppresses side reactions to ensure high product purity. Mechanism studies reveal that the hydrophobic microenvironment of CuTAPc-layer suppresses hydrogen evolution, while the stronger oxophilicity of Pt 2 Ru enhances FA activation and lowers the key deprotonation barrier for FA oxidation. The integrated device demonstrates application potential in polyoxymethylene upgrading, delivering 374.2 mA at 4 V with ~90% single-pass conversion, establishing a scalable and eco-friendly electrochemical pathway for chemical upcycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Addressing genome scale design tradeoffs in Pseudomonas putida for bioconversion of an aromatic carbon source

Genome-scale metabolic models (GSMM) are commonly used to identify gene deletion sets that result in growth coupling and pairing product formation with substrate utilization and can improve strain performance beyond levels typically accessible using traditional strain engineering approaches. However, sustainable feedstocks pose a challenge due to incomplete high-resolution metabolic data for non-canonical carbon sources required to curate GSMM and identify implementable designs. Here we address a four-gene deletion design in the Pseudomonas putida KT2440 strain for the lignin-derived non-sugar carbon source, p-coumarate (p-CA), that proved challenging to implement. We examine the performance of the fully implemented design for p-coumarate to glutamine, a useful biomanufacturing intermediate. In this study glutamine is then converted to indigoidine, an alternative sustainable pigment and a model heterologous product that is commonly used to colorimetrically quantify glutamine concentration. Through proteomics, promoter-variation, and growth characterization of a fully implemented gene deletion design, we provide evidence that aromatic catabolism in the completed design is rate-limited by fumarase hydratase (FUM) enzyme activity in the citrate cycle and requires careful optimization of another fumarate hydratase protein (PP_0897) expression to achieve growth and production. A double sensitivity analysis also confirmed a strict requirement for fumarate hydratase activity in the strain where all genes in the growth coupling design have been implemented. Metabolic cross-feeding experiments were used to examine the impact of complete removal of the fumarase hydratase reaction and revealed an unanticipated nutrient requirement, suggesting additional functions for this enzyme. While a complete implementation of the design was achieved, this study highlights the challenge of completely inactivating metabolic reactions encoded by under-characterized proteins, especially in the context of multi-gene edits.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

The asymmetry of antimatter in the proton

The fundamental building blocks of the proton—quarks and gluons—have been known for decades. However, we still have an incomplete theoretical and experimental understanding of how these particles and their dynamics give rise to the quantum bound state of the proton and its physical properties, such as its spin1. The two up quarks and the single down quark that comprise the proton in the simplest picture account only for a few per cent of the proton mass, the bulk of which is in the form of quark kinetic and potential energy and gluon energy from the strong force2. An essential feature of this force, as described by quantum chromodynamics, is its ability to create matter–antimatter quark pairs inside the proton that exist only for a very short time. Their fleeting existence makes the antimatter quarks within protons difficult to study, but their existence is discernible in reactions in which a matter–antimatter quark pair annihilates. In this picture of quark–antiquark creation by the strong force, the probability distributions as a function of momentum for the presence of up and down antimatter quarks should be nearly identical, given that their masses are very similar and small compared to the mass of the proton. Here we provide evidence from muon pair production measurements that these distributions are considerably different, with more abundant down antimatter quarks than up antimatter quarks over a wide range of momenta. These results are expected to revive interest in several proposed mechanisms for the origin of this antimatter asymmetry in the proton that had been disfavoured by previous results, and point to future measurements that can distinguish between these mechanisms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Publisher Correction: The asymmetry of antimatter in the proton

The fundamental building blocks of the proton—quarks and gluons—have been known for decades. However, we still have an incomplete theoretical and experimental understanding of how these particles and their dynamics give rise to the quantum bound state of the proton and its physical properties, such as its spin1. The two up quarks and the single down quark that comprise the proton in the simplest picture account only for a few per cent of the proton mass, the bulk of which is in the form of quark kinetic and potential energy and gluon energy from the strong force2. An essential feature of this force, as described by quantum chromodynamics, is its ability to create matter–antimatter quark pairs inside the proton that exist only for a very short time. Their fleeting existence makes the antimatter quarks within protons difficult to study, but their existence is discernible in reactions in which a matter–antimatter quark pair annihilates. In this picture of quark–antiquark creation by the strong force, the probability distributions as a function of momentum for the presence of up and down antimatter quarks should be nearly identical, given that their masses are very similar and small compared to the mass of the proton3. Here we provide evidence from muon pair production measurements that these distributions are considerably different, with more abundant down antimatter quarks than up antimatter quarks over a wide range of momenta. These results are expected to revive interest in several proposed mechanisms for the origin of this antimatter asymmetry in the proton that had been disfavoured by previous results4, and point to future measurements that can distinguish between these mechanisms.

Dove, J.↗

DOE OSTI2025

Search for emerging jets in pp collisions at $\sqrt{s} = 13.6$ TeV with the ATLAS experiment

A search for emerging jets is presented using 51.8 fb −1 of proton–proton collision data at $\sqrt{s} = 13.6$ TeV, collected by the ATLAS experiment during 2022 and 2023. The search explores a hypothetical dark sector featuring ‘dark quarks’ that are charged under a confining gauge group and couple to the standard model (SM) via a new mediator particle. These dark quarks undergo showering and hadronisation within the dark sector, forming long-lived dark mesons that decay back into SM particles. This results in jets that contain multiple displaced vertices known as emerging jets. The analysis targets events with pairs of emerging jets, produced either through a vector mediator, Z′, in the s-channel, or a scalar mediator, Φ, in the t-channel. No significant excess over the SM background is observed. Assuming a dark pion proper decay length between 5 mm and 50 mm, Z′ mediator masses between 600 GeV and 2550 GeV are excluded for quark and dark quark coupling values of 0.01 and 0.1, respectively. For a quark dark-quark coupling of 0.1, Φ mediator masses between 600 GeV and 1375 GeV are excluded. These results represent the first direct search targeting emerging jet pair production via a Z′ mediator, as well as the first study of emerging jet production mediated by a scalar particle exchanged in the t-channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dark black holes in the mass gap

Abstract In the standard picture of stellar evolution, pair-instability — the energy loss in stellar cores due to electron-positron pair production — is predicted to prevent the collapse of massive stars into black holes with mass in the range between approximately 50 and 130 solar masses — a range known as the “black hole mass gap”. LIGO and Virgo detection of black hole binary mergers containing one or both black holes with masses in thismass gapthus challenges the standard picture, possibly pointing to an unexpected merger history, unanticipated or poorly understood astrophysical mechanisms, or new physics. Here, we entertain the possibility that a “dark sector” exists, consisting of dark electrons, dark protons, and electromagnetic-like interactions, but no nuclear forces. Dark stars would inevitably form given such dark sector constituents, possibly collapsing into black holes with masses within the mass gap. We study in detail the cooling processes necessary for successful stellar collapse in the dark sector and show that for suitable choices of the particle masses, we indeed predict populating the mass gap with dark sector black holes. In particular, we numerically find that the heavier of the two dark sector massive particles cannot be lighter than, approximately, the visible sector proton for the resulting dark sector black holes to have masses within the mass gap. We discuss constraints on this scenario and how to test it with future, larger black hole merger statistics.

Astronomy & Astrophysics↗

DOE OSTI2025

Searching for superheavy decaying particles with ultra-high-energy neutrino observatories

If there exist unstable but long-lived relics of the early universe, their decays could produce detectable fluxes of gamma rays and neutrinos. In this paper, we point out that the decays of superheavy particles, m χ ≳ 10 10 GeV, would produce an enhanced flux of ultra-high-energy neutrinos through the processes of muon and pion pair production in the resulting electromagnetic cascades. These processes transfer energy from electromagnetic decay products into neutrinos, relaxing the constraints that can be derived from gamma-ray observations, and increasing the sensitivity of high-energy neutrino telescopes to superheavy particle decays. Taking this into account, we derive new constraints on long-lived superheavy relics from the IceCube Neutrino Observatory, and from the Fermi Gamma-Ray Space Telescope. We find that IceCube-Gen2, and other next generation neutrino telescopes, will provide unprecedented sensitivity to the decays of superheavy dark matter particles and other long-lived relics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Accelerating LHC event generation with simplified pilot runs and fast PDFs

High-precision calculations are an indispensable ingredient for the success of the LHC physics programme, yet their poor computing efficiency has been a growing cause for concern, threatening to become a paralysing bottleneck in the coming years. We present solutions to eliminate the apprehension by focussing on two major components of generalpurpose Monte Carlo event generators: the evaluation of parton distribution functions, and the generation of perturbative matrix elements. We show that for the cost-driving event samples employed by the ATLAS experiment to model omnipresent, irreducible Standard Model backgrounds, such as weak boson or top-quark pair production in association with jets, these computational components dominate the overall run time by up to 80 %. We demonstrate that a reduction of the computing footprint of LHAPDF and SHERPA by factors of around 40 can be achieved for multi-leg NLO event generation.

Bothmann, Enrico [Gottingen U.]↗

DOE OSTI2024

Performance of a coarsely pixelated LAPPD photosensor for the SoLID gas Cherenkov detectors

The SoLID spectrometer's gas Cherenkov counters require photosensors that operate in a high luminosity and high background environment. The reference design features arrays of 9 or 16 tiled multi-anode photomultipliers (MaPMTs), distributed across 32 sectors, to serve the light-gas and heavy-gas Cherenkov counters, respectively. To assess the viability of a pixelated INCOM Large Area Picosecond Photodetector (LAPPD TM ) as an alternative photosensor to replace MaPMT arrays in either detector, we evaluated its performance under realistic SoLID running conditions in Hall C at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). The results of this test confirmed that the coarse-pixelated (2.5 × 2.5 cm 2 pixel size) LAPPD is capable of handling the total projected signal and background rates of the three pillar SoLID experiments. The tested photosensor detected Cherenkov signals with the capability of separating single-electron events from pair production events while rejecting background. Although the design was not aimed at ring-imaging Cherenkov detectors, Cherenkov disk images were captured in two different gas radiators. Through a direct comparison with a GEANT4 simulation, we confirmed the experimental performance of the LAPPD.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Beam-beam backgrounds for the Cool Copper Collider

In this paper, we present a comprehensive characterization of beam-beam backgrounds for the Cool Copper Collider (C 3 ), a proposed linear e + e - collider designed for precision Higgs studies at center-of-mass energies of 250 and 550 GeV. Using a simulation pipeline based on the Key4hep framework, we evaluate incoherent pair production and hadron photoproduction backgrounds through the SiD detector for baseline, power-efficiency, and high-luminosity C 3 operating scenarios. The occupancy induced by the beam-beam background is evaluated for each scenario, validating the compatibility of the existing SiD detector design with operations at C 3 without substantial modifications. Furthermore, at the same time, the modular simulation framework and analysis methodology presented in this paper offer a versatile toolkit for background studies in future collider proposals, contributing to a common platform for different machine designs.

Analysis and statistical methods↗

DOE OSTI2023

High-energy synchrotron flares powered by strongly radiative relativistic magnetic reconnection: 2D and 3D PIC simulations

ABSTRACT The time evolution of high-energy synchrotron radiation generated in a relativistic pair plasma energized by reconnection of strong magnetic fields is investigated with 2D and 3D particle-in-cell (PIC) simulations. The simulations in this 2D/3D comparison study are conducted with the radiative PIC code OSIRIS, which self-consistently accounts for the synchrotron radiation reaction on the emitting particles, and enables us to explore the effects of synchrotron cooling. Magnetic reconnection causes compression of the plasma and magnetic field deep inside magnetic islands (plasmoids), leading to an enhancement of the flaring emission, which may help explain some astrophysical gamma-ray flare observations. Although radiative cooling weakens the emission from plasmoid cores, it facilitates additional compression there, further amplifying the magnetic field B and plasma density n, and thus partially mitigating this effect. Novel simulation diagnostics utilizing 2D histograms in the n-B space are developed and used to visualize and quantify the effects of compression. The n-B histograms are observed to be bounded by relatively sharp power-law boundaries marking clear limits on compression. Theoretical explanations for some of these compression limits are developed, rooted in radiative resistivity or 3D kinking instabilities. Systematic parameter-space studies with respect to guide magnetic field, system size, and upstream magnetization are conducted and suggest that stronger compression, brighter high-energy radiation, and perhaps significant quantum electrodynamic effects such as pair production, may occur in environments with larger reconnection-region sizes and higher magnetization, particularly when magnetic field strengths approach the critical (Schwinger) field, as found in magnetar magnetospheres.

Schoeffler, K. M. (ORCID:0000000276447381)↗

DOE OSTI2023

Constraints on redshifts of blazars from extragalactic background light attenuation using Fermi - LAT data

ABSTRACT The extragalactic high-energy γ-ray sky is dominated by blazars, which are active galactic nuclei with their jets pointing towards us. Distance measurements are of fundamental importance yet for some of these sources are challenging because any spectral signature from the host galaxy may be outshone by the non-thermal emission from the jet. In this paper, we present a method to constrain redshifts for these sources that relies only on data from the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. This method takes advantage of the signatures that the pair-production interaction between photons with energies larger than approximately 10 GeV and the extragalactic background light leaves on γ-ray spectra. We find upper limits for the distances of 303 γ-ray blazars, classified as 157 BL Lacertae objects, 145 of uncertain class, and 1 flat-spectrum-radio quasar, whose redshifts are otherwise unknown. These derivations can be useful for planning observations with imaging atmospheric Cherenkov telescopes and also for testing theories of supermassive black hole evolution. Our results are applied to estimate the detectability of these blazars with the future Cherenkov Telescope Array, finding that at least 21 of them could be studied in a reasonable exposure of 20 h.

Astronomy & Astrophysics↗

DOE OSTI2025

The luminous, slow-rising orphan afterglow AT2019pim as a candidate moderately relativistic outflow

ABSTRACT Classical gamma-ray bursts (GRBs) have two distinct emission episodes: prompt emission from ultrarelativistic ejecta and afterglow from shocked circumstellar material. While both components are extremely luminous in known GRBs, a variety of scenarios predict the existence of luminous afterglow emission with little or no associated high-energy prompt emission. We present AT 2019pim, the first spectroscopically confirmed afterglow with no observed high-energy emission to be identified. Serendipitously discovered during follow-up observations of a gravitational-wave trigger and located in a contemporaneous TESS sector, it is hallmarked by a fast-rising ($t \approx 2$ h), luminous ($M_{\rm UV,peak} \approx -24.4$ mag) optical transient with accompanying luminous X-ray and radio emission. No gamma-ray emission consistent with the time and location of the transient was detected by Fermi-GBM or by Konus, placing constraining limits on an accompanying GRB. We investigate several independent observational aspects of the afterglow in the context of constraints on relativistic motion and find all of them are consistent with an initial Lorentz factor of $\Gamma _0 \approx$ 10–30 for the on-axis material, significantly lower than in any well-observed GRB and consistent with the theoretically predicted ‘dirty fireball’ scenario in which the high-energy prompt emission is stifled by pair production. However, we cannot rule out a structured jet model in which only the line-of-sight material was ejected at low-$\Gamma$, off-axis from a classical high-$\Gamma$ jet core, and an on-axis GRB with below-average gamma-ray efficiency also remains a possibility. This event represents a milestone in orphan afterglow searches, demonstrating that luminous optical afterglows lacking detected GRB counterparts can be identified and spectroscopically confirmed in real time.

Perley, Daniel A. (ORCID:0000000184721996)↗

DOE OSTI2026

Efficient many-jet event generation with flow matching

We apply for the first time, to the best of our knowledge, the flow matching method to the problem of phase-space sampling for event generation in high-energy collider physics. By training the model to remap the random numbers used to generate the momenta and helicities of the scattering matrix elements as implemented in the portable partonic event generator pepper, we find substantial efficiency improvements in the studied processes. We focus our study on the highest final-state multiplicities in Drell-Yan and top-antitop pair production used in simulated samples for the Large Hadron Collider, which computationally are the most relevant ones. We find that the unweighting efficiencies improve by factors of 184 and 25, respectively, when compared to the standard approach of using a vegas-based optimization. We also compare continuous normalizing flows trained with flow matching against the previously studied normalizing flows based on coupling layers and find that the former leads to better results, faster training and a better scaling behavior across the studied multiplicity range, while the latter evaluate faster. When combining the advantages of both methods using the regflow approach, we find parton-level unweighted event generation walltime gains of about a factor of 10 at the highest final-state multiplicities.

Bothmann, E. [CERN; Gottingen U.] (ORCID:000000016↗

DOE OSTI2026

Monte Carlo Event Generation with Continuous Normalizing Flows

We apply continuous normalizing flows trained with the flow matching method to the problem of phase-space sampling in Monte Carlo event generation for high-energy collider physics. Focusing on lepton-pair and top-quark pair production with multiple jets, the two computationally most expensive processes at the Large Hadron Collider, we train helicity-conditioned continuous normalizing flows to remap the random numbers used in matrix element evaluation. Compared to standard methods, we achieve unweighting efficiency improvements by factors of up to 184 and 25 for the two processes at their respective highest jet number, at the cost of an increased evaluation time. When combining the advantages of continuous normalizing flows with the fast evaluation times of coupling-layer-based flows, using the RegFlow approach, we find parton-level unweighted event generation walltime gains of about a factor of 10 at the highest jet numbers. These substantial gains highlight the promise of samplers based on machine learning for next-generation collider experiments.

Bothmann, Enrico [CERN; Gottingen U.] (ORCID:00000↗