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DOE OSTI2023

Non-equilibrium low-temperature plasma-assisted combustion of iso-octane: Perturbing pyrolysis and oxidation kinetics

Here, in this study, a plasma-coupled flow reactor facility is used to examine the effects of non-equilibrium low-temperature plasmas on perturbing the pyrolysis and oxidation kinetics of iso-octane. Experiments were performed in highly dilute reactive mixtures of nitrogen, at near isothermal conditions for temperatures ranging from 523 K to 1203 K. Experiments cumulatively demonstrated enhanced chemical reactivity with the plasma for temperatures below 900 K, and a lowering of the hot-ignition temperature. Detailed kinetic insight was derived from a 0D plasma-coupled kinetic model, utilizing a constructed mechanism that combined both plasma-specific chemistry and the neutral combustion chemistry. For pyrolysis conditions, the model displayed relatively good agreement with fuel consumption and the formation of most intermediates compared to the experimental data, demonstrating the model is able to accurately predict primary radical formation from the plasma directly interacting with the fuel. Enhanced reactivity was attributed to collisional quenching of excited-states of N 2 with fuel, which led to efficient fuel fragmentation and enhancement of the H-radical flux. For oxidation conditions, the model displayed satisfactory agreement with the experiments. Model predictions were able to accurately predict fuel consumption and most intermediate speciation data for T > 800 K, but most discrepancies were towards T < 800 K in particular with oxygenated intermediates. In the presence of oxygen, plasma effects were predominantly spent on efficient enhancement of O- and H-radical fluxes, leading to further fuel fragmentation and initiation of both the OH- and HO 2 -radical pools. Subsequent reactivity of iso-octane was then dictated by the response of the temperature-dependent neutral chemistry. At low-temperatures (T = 643 K), enhanced fuel radicals and O 2 -additon chemistry lead to the formation of oxygenated species, while at intermediate temperatures (T = 843 K) net decrease in OH-radical reactivity led to an increase in hydrocarbon speciation. Near the self-ignition threshold (T = 1163 K), radicals generated by high-temperature branching reactions dominate the oxidation process and effectively ignition. This study ultimately demonstrated that the enhancement of radicals afforded by the plasma causes a deviation in known understanding of iso-octane kinetics in some regards and warrants future studies to reconcile these discrepancies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Microscopic Dynamics of Inverse Wormlike Micelles Probed Using X-ray Photon Correlation Spectroscopy

Wormlike micelles (WLMs) are ubiquitous viscoelastic modifiers that share properties with polymer solutions. While 5 their macroscopic rheology is well-understood, their microscopic dynamics are less studied because they span a large range of time 6 and length scales. In this work, we demonstrate the use of X-ray photon correlation spectroscopy to interrogate the segmental 7 dynamics of inverse WLM solutions swollen with a rubidium chloride solution. We observe a diffusive scaling of the dynamics and 8 extract a temperature-dependent diffusion coefficient, which we associate with the thermal interactions of the slow segmental 9 dynamics near entanglement points. Further, we probe this relaxation process across the unbranched to branched topological transition and 10 find no microstructural evidence of branch formation in the slow mode. Instead, we observe that the dynamics become more 11 homogeneous and prominent as the temperature is reduced and water content increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Identifying impacts of contact tracing on HIV epidemiological inference from phylogenetic data

Abstract Robust sampling methods are foundational to inferences using phylogenies. Yet the impact of using contact tracing, a type of non-uniform sampling used in public health applications such as infectious disease outbreak investigations, has not been investigated in the molecular epidemiology field. To understand how contact tracing influences a recovered phylogeny, we developed a new simulation tool called SEEPS (Sequence Evolution and Epidemiological Process Simulator) that allows for the simulation of contact tracing and the resulting transmission tree, pathogen phylogeny, and corresponding virus genetic sequences. Importantly, SEEPS takes within-host evolution into account when generating pathogen phylogenies and sequences from transmission histories. Using SEEPS, we demonstrate that contact tracing can significantly impact the structure of the resulting tree, as described by popular tree statistics. Contact tracing generates phylogenies that are less balanced than the underlying transmission process, less representative of the larger epidemiological process, and affects the internal/external branch length ratios that characterize specific epidemiological scenarios. We also examined real data from a 2007–2008 Swedish HIV-1 outbreak and the broader 1998–2010 European HIV-1 epidemic to highlight the differences in contact tracing and expected phylogenies. Aided by SEEPS, we show that the data collection of the Swedish outbreak was strongly influenced by contact tracing even after downsampling, while the broader European Union epidemic showed little evidence of universal contact tracing, agreeing with the known epidemiological information about sampling and spread. Overall, our results highlight the importance of including possible non-uniform sampling schemes when examining phylogenetic trees. For that, SEEPS serves as a useful tool to evaluate such impacts, thereby facilitating better phylogenetic inferences of the characteristics of a disease outbreak. SEEPS is available at https://github.com/MolEvolEpid/SEEPS.

Virology↗

DOE OSTI2022

Exploring the S-process History in the Galactic Disk: Cerium Abundances and Gradients in Open Clusters from the OCCAM/APOGEE Sample

The APOGEE Open Cluster Chemical Abundances and Mapping survey is used to probe the chemical evolution of the s-process element cerium in the Galactic disk. Cerium abundances were derived from measurements of Ce ii lines in the APOGEE spectra using the Brussels Automatic Code for Characterizing High Accuracy Spectra in 218 stars belonging to 42 open clusters. Our results indicate that, in general, for ages < 4 Gyr, younger open clusters have higher [Ce/Fe] and [Ce/α-element] ratios than older clusters. In addition, metallicity segregates open clusters in the [Ce/X]–age plane (where X can be H, Fe, or the α-elements O, Mg, Si, or Ca). These metallicity-dependent relations result in [Ce/Fe] and [Ce/α] ratios with ages that are not universal clocks. Radial gradients of [Ce/H] and [Ce/Fe] ratios in open clusters, binned by age, were derived for the first time, with d[Ce/H]/dR GC being negative, while d[Ce/Fe]/dR GC is positive. [Ce/H] and [Ce/Fe] gradients are approximately constant over time, with the [Ce/Fe] gradient becoming slightly steeper, changing by ~+0.009 dex kpc -1 Gyr -1 . Both the [Ce/H] and [Ce/Fe] gradients are shifted to lower values of [Ce/H] and [Ce/Fe] for older open clusters. The chemical pattern of Ce in open clusters across the Galactic disk is discussed within the context of s-process yields from asymptotic giant branch (AGB) stars, gigayear time delays in Ce enrichment of the interstellar medium, and the strong dependence of Ce nucleosynthesis on the metallicity of its AGB stellar sources.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Stable single-site organonickel catalyst preferentially hydrogenolyses branched polyolefin C–C bonds

Current methods of processing accumulated polyolefin waste typically require harsh conditions, precious metals or high metal loadings to achieve appreciable activities. Here, in this work, we examined supported, single-site organonickel catalysts for polyolefin upcycling. Chemisorption of Ni(COD) 2 (COD, 1,5-cyclooctadiene) onto Brønsted acidic sulfated alumina (AlS) yields a highly electrophilic Ni(I) precatalyst, AlS/Ni(COD) 2 , which is converted under H 2 to the active AlS/Ni II H catalyst. This single-site system exhibits unique hydrogenolysis selectivity that favours cleaving branched polyolefin C–C linkages, enabling the hydrogenolytic separation of polyethylene and isotactic polypropylene (iPP) mixtures. Moreover, AlS/Ni II H remains highly selective and active for hydrogenolysis of iPP admixed with polyvinyl chloride, and the spent catalyst can be repeatedly regenerated by AlEt3 treatment. Experimental mechanistic analysis and density functional theory modelling reveal a turnover-limiting C–C scission pathway featuring β-alkyl transfer and strong olefin binding. These results highlight the potential of nickel-based systems for the selective upcycling of complex plastic waste streams.

green chemistry↗

DOE OSTI2022

A single-Pt-atom-on-Ru-nanoparticle electrocatalyst for CO-resilient methanol oxidation

Single Pt atom catalysts are key targets because a high exposure of Pt substantially enhances electrocatalytic activity. In addition, PtRu alloy nanoparticles are the most active catalysts for the methanol oxidation reaction. To combine the exceptional activity of single Pt atom catalysts with an active Ru support we must overcome the synthetic challenge of forming single Pt atoms on noble metal nanoparticles. In this report we demonstrate a process that grows and spreads Pt islands on Ru branched nanoparticles to create single-Pt-atom-on-Ru catalysts. By following the spreading process by in situ TEM, we found that the formation of a stable single atom structure is thermodynamically driven by the formation of strong Pt–Ru bonds and the lowering of the surface energy of the Pt islands. The stability of the single-Pt-atom-on-Ru structure and its resilience to CO poisoning result in a high current density and mass activity for the methanol oxidation reaction over time.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Amplitude analysis and branching fraction measurement of the decay $D_s^{+} → K^+π^+π^-$

Using 6.32 fb -1 of e + e - collision data collected at the center-of-mass energies between 4.178 and 4.226 GeV with the BESIII detector, we perform an amplitude analysis of the decay D$^+_s$ → K + π + π - and determine the amplitudes of the various intermediate states. The absolute branching fraction of D$^+_s$ → K + π + π - is measured to be (6.11 ± 0.18 stat. ± 0.11 syst. ) x 10 -3 . The branching fractions of the dominant intermediate processes D$^+_s$ → K + ρ 0 , ρ 0 → π + π - and D$^+_s$ → K*(892) 0 π + , K*(892) 0 → K + π - are determined to be (1.96 ± 0.19 stat . ± 0.23 syst. ) x 10 -3 and (1.85 ± 0.12 stat . ± 0.13 syst .) x 10 -3 , respectively. The intermediate resonances f 0 (500), f 0 (980), and f 0 (1370) are observed for the first time in this channel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Resolving the ($\mathscr{g}$-2)$_μ$ discrepancy with $\mathcal{F}$–SU(5) intersecting D-branes

A discrepancy between the measured anomalous magnetic moment of the muon (g - 2) μ and computed Standard Model value now stands at a combined 4.2σ following experiments at Brookhaven National Lab (BNL) and the Fermi National Accelerator Laboratory (FNAL). A solution to the disagreement is uncovered in flipped SU(5) with additional TeV-Scale vector-like 10 +$\bar{10}$ multiplets and charged singlet derived from local F-Theory, collectively referred to as $\mathcal {F}$-SU(5). Here we engage general No-Scale supersymmetry (SUSY) breaking in $\mathcal {F}$-SU(5) D-brane model building to alleviate the (g-2)μ. tension between the Standard Model and observations. A robust Δa μ (SUSY) is realized via mixing of M 5 and M 1X at the secondary SU(5) x U(1) X unification scale in $\mathcal {F}$-SU(5) emanating from SU(5) breaking and U(1) X flux effects. Calculations unveil Δa μ (SUSY) = 19.0-22.3 x 10 -10 for gluino masses of M($\tilde{g}$ = 2.25-2.56 TeV nd higgsino dark matter, aptly residing within the BNL+FNAL 1σ mean. This (g – 2)μ favorable region of the model space also generates the correct light Higgs boson mass and branching ratios of companion rare decay processes, and is further consistent with all LHC Run 2 constraints. Finally, we also examine the heavy SUSY Higgs boson in light of recent LHC searches for an extended Higgs sector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Multiple redox mechanisms for water-gas shift reaction on Fe 3 O 4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study

In this work, we investigated redox mechanisms for the high temperature (HT) water–gas shift reaction (WGSR) on the Fe 3 O 4 (1 1 1) surface using density functional theory (DFT) calculations and mean-field microkinetic modeling (MKM). The redox pathways branched into three Langmuir-Hinshelwood processes (LH1, LH2 and LH3) and one Mars-van-Krevelen (MVK) process (in the presence of oxygen vacancy) from multidentate binding of CO and CO 2 over four available reactive sites (Fe oct2 , Fe tet1 , Fe bridge, and O1). We found that the LH1 and LH2 processes have CO adsorption at a single iron site (Fe oct2 or Fe tet1 ), while the LH3 and MVK processes have stronger chemisorption of CO or CO 2 by both the Fe oct2 site and the O 1 site. From the mechanistic study of these reaction path, we recognized that availability of O 1 sites was key to proceed to either CO oxidation by the single site (LH1, LH2) or by the dual site (LH3, MVK). We observed that the reaction energetics were significantly different in the CO oxidation steps, where the single or dual site results in markedly different apparent activation energy (73–281 kJ/mol) and reaction rates (10 -3 –10 -10 mol∙m -2 ∙s -1 ) among the four reaction mechanisms. The utilization of mean field MKM with DFT reaction energetics helps explain the experimental debates for the catalytic reaction details as well as providing a possible direction to engineer the catalyst with higher activity.

42 ENGINEERING↗

DOE OSTI2025

Language models for materials discovery and sustainability: Progress, challenges, and opportunities

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI’s GPT-3.5/4 and the recent release of GPT-4.5, which have sparked a global surge of interest akin to an NLP gold rush. Here, in this article, we offer our perspective on the development and application of NLP and large language models (LLMs) in materials science. We begin by presenting an overview of recent advancements in NLP within the broader scientific landscape, with a particular focus on their relevance to materials science. Next, we examine how NLP can facilitate the understanding and design of novel materials and its potential integration with other methodologies. To highlight key challenges and opportunities, we delve into three specific topics: (i) the limitations of LLMs and their implications for materials science applications, (ii) the creation of a fully automated materials discovery pipeline, and (iii) the potential of GPT-like tools to synthesize existing knowledge and aid in the design of sustainable materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗

DOE OSTI2024

Improved measurement of the decays η ′ → π + π − π + ( 0 ) π − ( 0 ) and search for the rare decay η ′ → 4 π 0

Using a sample of 10 billion J / ψ events collected with the BESIII detector, the decays η ′ → π + π − π + π − , η ′ → π + π − π 0 π 0 and η ′ → 4 π 0 are studied via the process J / ψ → γ η ′ . The branching fractions of η ′ → π + π − π + π − and η ′ → π + π − π 0 π 0 are measured to be ( 8.56 ± 0.25 ( stat ) ± 0.23 ( syst ) ) × 10 − 5 and ( 2.12 ± 0.12 ( stat ) ± 0.10 ( syst ) ) × 10 − 4 , respectively, which are consistent with previous measurements but with improved precision. No significant η ′ → 4 π 0 signal is observed, and the upper limit on the branching fraction of this decay is determined to be less than 1.24 × 10 − 5 at the 90% confidence level. In addition, an amplitude analysis of η ′ → π + π − π + π − is performed to extract the doubly virtual isovector form factor α for the first time. The measured value of α = 1.22 ± 0.33 ( stat ) ± 0.04 ( syst ) , is in agreement with the prediction of the vector meson dominance model. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2025

Study of η → π + π − l + l −

Using a sample of ( 10087 ± 44 ) × 10 6 J / ψ events accumulated with the BESIII detector, we analyze the decays η → π + π − l + l − ( l = e or μ ) via the process J / ψ → γ η . The branching fraction of η → π + π − e + e − is measured to be B ( η → π + π − e + e − ) = ( 3.07 ± 0.1 2 stat ± 0.1 9 syst ) × 10 − 4 . No signal events are observed for the η → π + π − μ + μ − decay, leading to an upper limit on the branching fraction of B ( η → π + π − μ + μ − ) < 4.0 × 10 − 7 at the 90% confidence level. Furthermore, the C P -violation asymmetry parameter is found to be A C P ( η → π + π − e + e − ) = ( − 4.04 ± 4.6 9 stat ± 0.1 4 syst ) % , showing no evidence of C P -violation with current statistics. Additionally, we extract the transition form factor from the decay amplitude of η → π + π − e + e − . Finally, axionlike particles are searched for via the decay η → π + π − a , a → e + e − , and upper limits on this branching fraction relative to that of η → π + π − e + e − are presented as a function of the axionlike particle mass in the range 5 – 200 MeV / c 2 . Published by the American Physical Society 2025

Ablikim, M.↗

DOE OSTI2023

Deciphering Fingerprints of Stellar Nucleosynthesis Through Nuclear Reaction Rate Measurements and Isotopic Analyses of Stardust

Microscopic stardust grains, found in trace amounts in primitive meteorites, afford a unique opportunity to study stellar nucleosynthesis in the laboratory by measuring their heavy element isotopic compositions. Applying LLNL’s state-of-the art material characterization capabilities to these micrometer-sized grains yields large new datasets with unprecedented precision. However, the astrophysical models necessary to interpret the isotopic record require improved nuclear physics data to constrain stellar nucleosynthesis conditions. For example, the branch point in the s-process path at 95 Zr controls the relative amounts of heavier nuclides but is poorly understood. We conducted a coordinated effort across disciplines to combine a new determination of the neutron capture cross section of 95 Zr with the laboratory analysis of hundreds of stardust grains to yield a view into stellar interiors. We developed new methods to quantify multiple isotopic systems simultaneously (e.g., Zr, Ba, and W) in stardust grains and improved the determination of the neutron capture cross section of unstable 95 Zr via the surrogate reaction method. This interdisciplinary approach is allowing us to fill gaps in our understanding of the environments in which elements are produced while enhancing LLNL’s experimental and theoretical capabilities relevant to nuclear threat reduction missions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2023

Deciphering Fingerprints of Stellar Nucleosynthesis Through Nuclear Reaction Rate Measurements and Isotopic Analyses of Stardust

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

( 6 Li, d) and ( 6 Li, t) reactions on 22 Ne and implications for s-process nucleosynthesis

We studied α cluster states in 26 Mg via the 22 Ne( 6 Li,dγ) 26 Mg reaction in inverse kinematics at an energy of 7 MeV/nucleon. States between E x = 4–14 MeV in 26 Mg were populated and relative α spectroscopic factors were determined. Some of these states correspond to resonances in the Gamow window of the 22 Ne(α,n) 25 Mg reaction, which is one of the main neutron sources in the astrophysical s-process. Using our new 22 Ne(α,n) 25 Mg and 22Ne(α,γ) 26 Mg reaction rates, we performed new s-process calculations for massive stars and asymptotic giant branch stars and compared the resulting abundances with the abundances obtained using other 22 Ne+α rates from the literature. We observe an impact on the s-process abundances up to a factor of three for intermediate-mass AGB stars and up to a factor of ten for massive stars. Additionally, states in 25 Mg at E x < 7.5 MeV are identified via the 22 Ne( 6 Li,t) 25 Mg reaction for the first time. We present the ( 6 Li, t) spectroscopic factors of these states and note similarities to the (d,p) reaction in terms of reaction selectivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Studying ΔL = 2 Lepton Flavor Violation with Muons

Flavor violating processes in the lepton sector have highly suppressed branching ratios in the standard model. Thus, observation of lepton flavor violation (LFV) constitutes a clear indication of physics beyond the standard model (BSM). We review new physics searches in the processes that violate the conservation of lepton (muon) flavor by two units with muonia and muonium–antimuonium oscillations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Palladium-Percolated Networks Enabled by Low Loadings of Branched Nanorods for Enhanced H 2 Separations

Nanoparticles (NPs) at high loadings are often used in mixed matrix membranes (MMMs) to improve gas separation properties, but they can lead to defects and poor processability that impede membrane fabrication. Herein, it is demonstrated that branched nanorods (NRs) with controlled aspect ratios can significantly reduce the required loading to achieve superior gas separation properties while maintaining excellent processability, as demonstrated by the dispersion of palladium (Pd) NRs in polybenzimidazole for H 2 /CO 2 separation. Increasing the aspect ratio from 1 for NPs to 40 for NRs decreases the percolation threshold volume fraction by a factor of 30, from 0.35 to 0.011. An MMM with percolated networks formed by Pd NRs at a volume fraction of 0.039 exhibits H 2 permeability of 110 Barrer and H 2 /CO 2 selectivity of 31 when challenged with simulated syngas at 200 °C, surpassing Robeson's upper bound. In conclusion, this work highlights the advantage of NRs over NPs and nanowires and shows that right-sizing nanofillers in MMMs is critical to construct highly sieving pathways at minimal loadings. In conclusion, this work paves the way for this general feature to be applied across materials systems for a variety of chemical separations.

36 MATERIALS SCIENCE↗