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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nonlinear Nano‐Imaging of Interlayer Coupling in 2D Graphene‐Semiconductor Heterostructures

The emergent electronic, spin, and other quantum properties of 2D heterostructures of graphene and transition metal dichalcogenides are controlled by the underlying interlayer coupling and associated charge and energy transfer dynamics. However, these processes are sensitive to interlayer distance and crystallographic orientation, which are in turn affected by defects, grain boundaries, or other nanoscale heterogeneities. This obfuscates the distinction between interlayer charge and energy transfer. Here, nanoscale imaging in coherent four‐wave mixing (FWM) and incoherent two‐photon photoluminescence (2PPL) is combined with a tip distance‐dependent coupled rate equation model to resolve the underlying intra‐ and inter‐layer dynamics while avoiding the influence of structural heterogeneities in mono‐ to multi‐layer graphene/WSe 2 heterostructures. With selective insertion of hBN spacer layers, it is shown that energy, as opposed to charge transfer, dominates the interlayer‐coupled optical response. From the distinct nano‐FWM and ‐2PPL tip‐sample distance‐dependent modification of interlayer and intralayer relaxation by tip‐induced enhancement and quenching, an interlayer energy transfer time of τ ET ≈ ( 0 . 35 − 0.15 + 0.65 ) $\tau _{\rm ET} \approx (0.35^{+0.65}_{-0.15})$ ps consistent with recent reports is derived. As a local probe technique, this approach highlights the ability to determine intrinsic sample properties even in the presence of large sample heterogeneity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase

Here, we present an efficient set of methods for propagating excited-state dynamics involving a large number of configuration interaction singles (CIS) or Tamm-Dancoff approximation (TDA) single-reference excited states. Specifically, (i) following Head-Gordon et al., we implement an exact evaluation of the overlap of singly-excited CIS/TDA electronic states at different nuclear geometries using a biorthogonal basis and (ii) we employ a unified protocol for choosing the correct phase for each adiabat at each geometry. For many-electron systems, the combination of these techniques significantly reduces the computational cost of integrating the electronic Schrodinger equation and imposes minimal overhead on top of the underlying electronic structure calculation. As a demonstration, we calculate the electronic excited-state dynamics for a hydrogen molecule scattering off a silver metal cluster, focusing on high-lying excited states, where many electrons can be excited collectively and crossings are plentiful. Interestingly, we find that the high-lying, plasmon-like collective excitation spectrum changes with nuclear dynamics, highlighting the need to simulate non-adiabatic nuclear dynamics and plasmonic excitations simultaneously. In the future, the combination of methods presented here should help theorists build a mechanistic understanding of plasmon-assisted charge transfer and excitation energy relaxation processes near a nanoparticle or metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Light Energy Transduction in Green Sulfur Bacteria

Green sulfur bacteria (GSB) are exquisitely adapted for growth at extraordinarily low light intensities. They are important primary producers of biomass in many anoxic environments, and they contribute significantly to the biogeochemical cycling of carbon, nitrogen, and sulfur on Earth. Green bacteria more generally share the property of using chlorosomes for light-harvesting, and these unusual organelles have many unique features. These include the presence of a monolayer lipid-protein envelope, self-assembling bacteriochlorophylls (BChl) in which pigment-pigment interactions predominate, and the presence of redox components ([2Fe-2S] ferredoxins and quinones) that play a role in regulating excitation energy transfer to the type-1 homodimeric reaction centers. The reaction centers of GSB are related to Photosystem I of cyanobacteria and higher plants but also exhibit several unique structural and functional features. The long-term objectives of this research program are to understand the structure, functions, and biogenesis of the chlorosomes, reaction centers, and electron transport chains that carry out the photochemical transduction of light energy into chemical energy in the model green sulfur bacterium, Chlorobaculum (formerly Chlorobium) tepidum. Over a period of 26 years, we characterized chlorosomes in detail. We identified the proteins in the chlorosome envelopes of diverse organisms, identified the nearest neighbors of those proteins, and characterized the chlorosomes of mutant strains lacking one to five of these proteins. After the genome sequence of Cba. tepidum became available, we identified all genes encoding enzymes for BChl a , BChl c/d/e/ƒ , and Chl a biosynthesis Cba. tepidum . We additionally identified all genes encoding enzymes for carotenoid biosynthesis. By constructing a bchQRU mutant strain that produces [Et, Me]-BChl d , together with collaborators who are specialists in solid-state NMR and cryo-electron microscopy, we solved the structure of the BChls in chlorosomes. Using similar methods and chlorosomes containing [Et, Me]-BChl c , we then showed that alternative structures were possible using the same syn-anti BChl dimer. The structures were refined by introducing spectroscopic data from single-chlorosome measurements. Over the course of this project, we sequenced the genomes of approximately twenty GSB strains, which provided important information for comparative analyses. Through analyses of metagenomic data from Mushroom and Octopus Springs in Yellowstone National Park, we identified a novel chlorophototroph belonging to the phylum Acidobacteriota. We successfully isolated an axenic culture of this organism. We characterized the photosynthetic apparatus of this bacterium, named Chloracidobacterium thermophilum, in significant detail, in particular its type-1, homodimeric reaction centers. Surprisingly, these reaction centers contain three types of Chls, BChl a , Chl a , and Zn-BChl a' . We showed that a dimer of Zn-BChl a' is the primary donor and Chl a the primary acceptor of electrons in this reaction center by using advanced spectroscopic techniques. We isolated eight additional strains of Chloracidobacterium spp. from Mushroom Spring and Rupite hot springs in Bulgaria. Comparative genomes showed that these represent three species, Cab. thermophilum , Cab. aggregatum , and Cab. validum . By applying comparative genomics, genetic, biochemical biophysical and physiological approaches to study green bacteria, we produced a wealth of new information about the remarkable light-harvesting and energy transduction capabilities of these poorly characterized microorganisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Harnessing Intermolecular Interactions to Promote Long-Lived Photoinduced Charge Separation from Copper Phenanthroline Chromophores

In this study, facilitating photoinduced electron transfer (PET) while minimizing rapid charge-recombination processes to produce a long-lived charge-separated (CS) state represents a primary challenge associated with achieving efficient solar fuel production. Natural photosynthetic systems employ intermolecular interactions to arrange the electron-transfer relay in reaction centers and promote a directional flow of electrons. This work explores a similar tactic through the synthesis and ground- and excited-state characterization of two Cu(I)bis(phenanthroline) chromophores with homoleptic and heteroleptic coordination geometries and which are functionalized with negatively charged sulfonate groups. The addition of sulfonate groups enables solubility in pure water, and it also induces assembly with the dicationic electron acceptor methyl viologen (MV 2+ ) via bimolecular, dynamic electrostatic interactions. The effect of the sulfonate groups on the ground- and excited-state properties was evaluated by comparison with the unsulfonated analogues in 1:1 acetonitrile/water. The excited-state lifetimes for all sulfonated complexes are similar to what we expect from previous literature, with the exception of the sulfonated heteroleptic complex whose metal-to-ligand charge-transfer (MLCT) lifetime in water has two components that are fit to 10 and 77 ns. For the sulfonated complexes, we detected reduced MV +$\bullet$ in both solvent environments following MLCT excitation, but control measurements in 1:1 acetonitrile/water with the unsulfonated analogues showed no PET to MV 2+ , indicating that electrostatically driven supramolecular assemblies of the sulfonated complexes with MV 2+ facilitate the observed PET. Additionally, the strength of the intermolecular interactions driving the formation of these assemblies changes drastically with the solvent environment. In 1:1 acetonitrile/water, PET occurred from both sulfonated complexes with quantum yields (Φ ET ) of 2-3% but increased to a remarkable 98% for the sulfonated heteroleptic complex with a 3 μs CS-state lifetime in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interlayer engineering of Fe 3 GeTe 2 : From 3D superlattice to 2D monolayer

The discoveries of ferromagnetism down to the atomically thin limit in van der Waals (vdW) crystals by mechanical exfoliation have enriched the family of magnetic thin films [C. Gong et al., Nature 546 , 265–269 (2017) and B. Huang et al., Nature 546 , 270–273 (2017)]. However, compared to the study of traditional magnetic thin films by physical deposition methods, the toolbox of the vdW crystals based on mechanical exfoliation and transfer suffers from low yield and ambient corrosion problem and now is facing new challenges to study magnetism. For example, the formation of magnetic superlattice is difficult in vdW crystals, which limits the study of the interlayer interaction in vdW crystals [M. Gibertini, M. Koperski, A. F. Morpurgo, K. S. Novoselov, Nat. Nanotechnol. 14 , 408–419 (2019)]. Here, we report a strategy of interlayer engineering of the magnetic vdW crystal Fe 3 GeTe 2 (FGT) by intercalating quaternary ammonium cations into the vdW spacing. Both three-dimensional (3D) vdW superlattice and two-dimensional (2D) vdW monolayer can be formed by using this method based on the amount of intercalant. On the one hand, the FGT superlattice shows a strong 3D critical behavior with a decreased coercivity and increased domain wall size, attributed to the co-engineering of the anisotropy, exchange interaction, and electron doping by intercalation. On the other hand, the 2D vdW few layers obtained by over-intercalation are capped with organic molecules from the bulk crystal, which not only enhances the ferromagnetic transition temperature ( T C ), but also substantially protects the thin samples from degradation, thus allowing the preparation of large-scale FGT ink in ambient environment.

36 MATERIALS SCIENCE↗
NASA NTRS2014

Investigation of HZETRN 2010 as a Tool for Single Event Effect Qualification of Avionics Systems

NASA's future missions are focused on deep space for human exploration that do not provide a simple emergency return to Earth. In addition, the deep space environment contains a constant background Galactic Cosmic Ray (GCR) radiation exposure, as well as periodic Solar Particle Events (SPEs) that can produce intense amounts of radiation in a short amount of time. Given these conditions, it is important that the avionics systems for deep space human missions are not susceptible to Single Event Effects (SEE) that can occur from radiation interactions with electronic components. The typical process to minimizing SEE effects is through using heritage hardware and extensive testing programs that are very costly. Previous work by Koontz, et al. [1] utilized an analysis-based method for investigating electronic component susceptibility. In their paper, FLUKA, a Monte Carlo transport code, was used to calculate SEE and single event upset (SEU) rates. This code was then validated against in-flight data. In addition, CREME-96, a deterministic code, was also compared with FLUKA and in-flight data. However, FLUKA has a long run-time (on the order of days), and CREME-96 has not been updated in several years. This paper will investigate the use of HZETRN 2010, a deterministic transport code developed at NASA Langley Research Center, as another tool that can be used to analyze SEE and SEU rates. The benefits to using HZETRN over FLUKA and CREME-96 are that it has a very fast run time (on the order of minutes) and has been shown to be of similar accuracy as other deterministic and Monte Carlo codes when considering dose [2, 3, 4]. The 2010 version of HZETRN has updated its treatment of secondary neutrons and thus has improved its accuracy over previous versions. In this paper, the Linear Energy Transfer (LET) spectra are of interest rather than the total ionizing dose. Therefore, the LET spectra output from HZETRN 2010 will be compared with the FLUKA and in-flight data to validate HZETRN 2010 as a computational tool for SEE qualification by analysis. Furthermore, extrapolation of these data to interplanetary environments at 1 AU will be investigated to determine whether HZETRN 2010 can be used successfully and confidently for deep space mission analyses.

Rojdev, Kristina↗
DOE OSTI2026

Quasielastic $\overrightarrow{^{3}He}$ $(\overrightarrow{e},e′)$ asymmetry in the threshold region with a longitudinally polarized target

We report on the measurements of the double-spin asymmetry from electron- 3 He scattering in the threshold region of two- and three-body breakup of 3 He for 4-momentum transfer values of 0.1 and 0.2 (GeV/c) 2 . The measurement was done at Jefferson Lab using a polarized 3 He target with its spin aligned parallel to the beam direction. This asymmetry is sensitive to a combination of spin-dependent response functions not previously measured and may highlight differences in two body forces, meson-exchange currents and final-state interactions. The results of this measurement serve as a test of our understanding of few-body systems. When compared with calculations from plane wave impulse approximation and Faddeev calculations, we found that the latter, which use modern nuclear potentials and prescriptions for meson-exchange currents, demonstrate an overall good agreement with data.

Few-body nuclei↗
DOE OSTI2021

Twisted symmetric trilayer graphene. II. Projected Hartree-Fock study

The Hamiltonian of the magic-angle twisted symmetric trilayer graphene (TSTG) can be decomposed into a twisted-bilayer-graphene- (TBG-) like flat band Hamiltonian and a high-velocity Dirac fermion Hamiltonian. We use Hartree-Fock mean field approach to study the projected Coulomb interacting Hamiltonian of TSTG developed in Calugaru et al. [Phys. Rev. B 103, 195411 (2021)] at integer fillings ν = -3, -2, -1, and 0 measured from charge neutrality. We study the phase diagram with w 0 /w 1 , the ratio of AA and AB interlayer hoppings, and the displacement field, which introduces an interlayer potential U and hybridizes the TBG-like bands with the Dirac bands. At small U, we find the ground states at all fillings ν are in the same phases as the tensor products of a Dirac semimetal with the filling ν TBG insulator ground states, which are spin-valley polarized at ν = -3, and fully (partially) intervalley coherent at ν = -2, 0(ν = -1) in the flat bands. An exception is ν = -3 with w 0 /w 1 ≳ 0.7 , which possibly becomes a metal with competing orders at small U due to charge transfers between the Dirac and flat bands. At strong U where the bandwidths exceed interactions, all the fillings ν enter a metal phase with small or zero valley polarization and intervalley coherence. Lastly, at intermediate U, semimetal or insulator phases with zero intervalley coherence may arise for ν = -2, -1, 0. Finally, our results provide a simple picture for the electron interactions in TSTG systems, and reveal the connection between the TSTG and TBG ground states.

2-dimensional systems↗
DOE OSTI2020

Transverse energy–energy correlations of jets in the electron–proton deep inelastic scattering at HERA

We study the event shape variables, transverse energy–energy correlation TEEC (cosφ) and its asymmetry ATEEC (cosφ) in deep inelastic scattering (DIS) at the electron–proton collider HERA, where φ is the angle between two jets defined using a transverse-momentum (k T ) jet algorithm. At HERA, jets are defined in the Breit frame, and the leading nontrivial transverse energy–energy correlations arise from the 3-jet configurations. With the help of the NLOJET++, these functions are calculated in the leading order (LO) and the next-to-leading order (NLO) approximations in QCD at the electron–proton center-of-mass energy $\sqrt{s}$ = 314 GeV. We restrict the angular region to -0.8 ≤ cosφ ≤ 0.8, as the forward- and backward-angular regions require resummed logarithmic corrections, which we have neglected in this work. Following experimental jet-analysis at HERA, we restrict the DIS-variables x, y = Q 2 /(xs), where Q 2 = -q 2 is the negative of the momentum transfer squared q 2 , to 0 ≤ x ≤ 1, 0.2 ≤ y ≤ 0.6, and the pseudo-rapidity variable in the laboratory frame (η lab ) to the range -1 ≤ η lab ≤ 2.5. The TEEC and ATEEC functions are worked out for two ranges in Q 2 , defined by 5.5GeV 2 ≤ Q 2 ≤ 80GeV 2 , called the low-Q 2 -range, and 150GeV 2 ≤ Q 2 ≤ 1000GeV 2 , called the high-Q 2 -range. We show the sensitivity of these functions on the parton distribution functions (PDFs), the factorization (μ F ) and renormalization (μ R ) scales, and on α s (M$^2_Z$). Of these the correlations are stable against varying the scale μ F and the PDFs, but they do depend on μ R . For the choice of the scale μ R =$\sqrt{\langle ET \rangle^2+Q^2}$, advocated in earlier jet analysis at HERA, the shape variables TEEC and ATEEC are found perturbatively robust. These studies are useful in the analysis of the HERA data, including the determination of α s (M$^2_Z$) from the shape variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Phase Field Modeling of Corrosion for Design of Next-Generation Magnesium-Aluminum Vehicle Joints

In this study, WPI and its partners sought to understand galvanic corrosion in Mg-Al friction stir weld (FSW) joints. Unlike fusion welds, FSW is done in the solid state. This limits (but does not eliminate) the formation of brittle Al-Mg intermetallics, resulting in better joint strength and corrosion resistance. This study aimed to understand corrosion behavior of Mg-Al FSW joints by using a Cahn-Hilliard phase field electrochemistry model based on the work of Pongsaksawad et al. Its context challenge problem was an ultra-light door designed by Magna with 6061-Al sheet outer and ZEK100-Mg sheet inner panels, joined by an adhesive and FSW. Unlike most FSW joints, which weld through the softer material into the harder one, the Al sheet’s hem joint around Mg required the FSW tool to through the harder Al into the softer Mg, which was itself a challenge. Despite this challenge, PNNL succeeded in consistently making very strong FSW lap joints, by using a triflute tool and power control. Characterization showed mostly separate Al and Mg regions in the weld, usually with a hook protruding from Al into Mg, which likely contributed to high joint strength. Nanohardness mapping showed higher hardness in thin Mg swirls into the Al nugget, likely due to the intermetallics. The study used the industry standard SAE J2334 Cyclic Corrosion Test (CCT) to simulate corrosion conditions over the life of a vehicle, as well as linear polarization testing and ASTM G71 pitting corrosion testing. Corrosion reactions were: H 2 O + ½O 2 + 2e - → 2OH - at the Al cathode, and either Mg → Mg 2+ + 2e - or Mg + 2OH - → Mg(OH) 2 + 2e - at the Mg anode, with electron transfer through the joint. Mass loss increased with Al section length, supporting the hypothesis that galvanic corrosion in Al-Mg joints is limited by the cathodic reaction. Both pitting corrosion (first anode reaction) and hydroxide film formation (second reaction) were observed. The J2334 CCT test method was slightly modified, adding a chromium solution cleaning step after each week of corrosion testing, in order to remove Mg oxides and hydroxides and accurately measure mass loss over time. That said, FSW joints treated in this way did not did not exhibit significant reduction in lap shear strength of the joints vs. newly welded samples which had not undergone corrosion. Corrosion appeared to consist mainly of pitting in Mg in a way which did not directly affect the bond between the materials where the joints failed. A Cahn-Hilliard phase field model coupled with electrical potential described the electronically mediated galvanic corrosion electrochemical reactions described above in the four-component Al-Mg-H 2 O-(H 2 O+½O 2 ) system. This 2-D model successfully predicted Mg(OH)₂ formation at the anode in some circumstances, and Mg pitting corrosion in others, and showed the correct electric field directions in both cases. The model predicted Mg pit corrosion depth within a factor of two of measured pits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Plasmon-Driven Ammonia Decomposition on Pd(111): Hole Transfer’s Role in Changing Rate-Limiting Steps

Here, ammonia (NH 3 ) has the potential to be a hydrogen carrier because it can be transported and stored with ease, but only if it also can be decomposed easily when needed. Understanding how to control the frequently rate-limiting N–H bond breaking and N–N bond forming on catalytic surfaces may help design efficient means for NH 3 decomposition. Yuan et al. recently demonstrated photocatalytically selective N–H bond breaking in NH 3 on plasmon-driven aluminum–palladium (Al–Pd) antenna–reactor heterostructures. Using embedded correlated wavefunction (ECW) theory, we predict that the rate-determining step (RDS) for NH 3 decomposition on Pd(111) via thermocatalysis (dissociating the first N–H bond, *NH 3 → *NH 2 + *H, in the ground state, where * means adsorbed) differs from that via photocatalysis (dissociating the second N–H bond, *NH 2 → *NH + *H, in the excited state). This result is consistent with the measured catalytic efficiency and selectivity of NH 3 -deuterium (D 2 ) exchange reactions (an indirect way to measure N–H bond breaking) on Al–Pd heterodimers. We also determine the origin of the observed selectivity of thermocatalysis and photocatalysis on Pd(111) toward doubly deuterated (NHD 2 ) and monodeuterated (NH 2 D) products, respectively, and explore viability of the full NH 3 decomposition path, also via ECW theory. Additionally, we predict that the associative desorption of *N as N 2 from Pd(111) is extremely difficult in thermocatalysis at least at low surface coverages; metal-to-adsorbate hole transfer in photocatalysis stabilizes the transition state for the first N–H bond dissociation, shifting the RDS to the second N–H bond breaking. Furthermore, the redistribution of electrons around *N upon excitation reduces the electron density in the Pd–N bonds, which may lower the barrier for N 2 associative desorption in photocatalysis. Thus, light-induced, plasmon-mediated, excited-state hole transfer may provide an efficient mechanism to accelerate NH 3 decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Impact of Track Structure Effects on Shielding and Dosimetry

Galactic cosmic rays (GCR) consisting of nuclei of all the known elements with kinetic energies extending from tens to millions of MeV pose a significant health hazard to future deep space operations. Even half of the radiation exposures expected in ISS will result from GCR components. The biological actions of these radiations are known to depend on the details of the energy deposition (not just linear energy transfer, LET, but the lateral dispersion of energy deposition about the particle track). Energy deposits in tissues are dominated by the transfer of tens to hundreds of eV to the tissue's atomic electrons. In the case of low LET radiations, the collisions are separated by large dimensions compared to the size of important biomolecular structures. If such events are also separated in time, then the radiation adds little to the background of radicals occurring from ordinary metabolic processes and causes little or no biological injury. Hence, dose rate is a strong determinant of the action of low LET exposures. The GCR exposures are dominated by ions of high charge and energy (HZE) characterized by many collisions with atomic electrons over biomolecular dimensions, resulting in high radical- density events associated with a few isolated ion paths through the cell and minimal dose rate dependence at ordinary exposure levels. The HZE energy deposit declines quickly laterally and merges with the background radical density in the track periphery for which the exact lateral distribution of the energy deposit is the determinant of the biological injury. Although little data exists on human exposures from HZE radiations, limited studies in mice and mammalian cell cultures allow evaluation of the effects of track structure on shield attenuation properties and evaluation of implications for dosimetry. The most complete mammalian cell HZE exposure data sets have been modeled including the C3H10T1/2 survival and transformation data of Yang et al., the V79 survival and mutation data of various groups, and the Harderian gland tumor data of Alpen et al. Model results for the Harderian gland tumor data in comparison with data from Alpen et al. The Harderian target cell initiation cross section compares closely with the transformation cross section found for the C3H10T1/2 cell transformation data of Yang et al. The most notable feature of the cross sections are the multivalued cross sections for a given LET which implies the corresponding relative biological effectiveness (RBE) is dependent not only on the LET but also the ion type. This fact is at variance with the latest ICRP recommended quality factor which is a defined function of only the LET.

Wilson, J. W.↗
DOE OSTI2025

Measurement of the parity-violating asymmetry in the 𝑁 → Δ transition at low 𝑄 2

Here, we report the measurement of the parity-violating asymmetry in the 𝑁 → Δ transition via the 𝑒 − + 𝑝 → 𝑒 − + Δ + reaction at two different kinematic points with low four-momentum transfer 𝑄 2 . Measurements were made with incident electron beam energies of 0.877 and 1.16 GeV, corresponding to 𝑄 2 values of 0.0111 and 0.0208 (GeV/c) 2 , respectively. These measurements put constraints on a low-energy constant in the weak Lagrangian, 𝑑 Δ , corresponding to a parity-violating electric-dipole transition matrix element. This matrix element has been shown to be large in the strangeness-changing channel, via weak hyperon decays such as Σ + → 𝑝⁢𝛾. The measurements reported here constrain 𝑑 Δ in the strangeness-conserving channel. The final asymmetries were −0.65±1.00⁢(stat.)±1.02⁢(syst.) ppm (parts per million) for 0.877 GeV and −3.59±0.82⁢(stat.)±1.33⁢(syst.) ppm for 1.16 GeV. With these results we deduce a small value for 𝑑 Δ , consistent with zero, in the strangeness-conserving channel, in contrast to the large value for 𝑑 Δ previously reported in the strangeness-changing channel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

The ePIC Simulation Campaign Workflow on the Open Science Grid

The ePIC collaboration is realizing the first experiment of the future Electron-Ion Collider (EIC) at the Brookhaven National Laboratory that will allow for a precision study of the nucleons and the nucleus at the scale of sea quarks and gluons through the study of electron-proton/ion collisions. This paper will discuss the current workflow for running centralized simulation campaigns for ePIC on the Open Science Grid (OSG) infrastructure. This involves monthly releases of ePIC software and container deployments to CVMFS, generation of input datasets in HepMC format according to collaboration-defined policy, using Snakemake in CI/CD for validation and benchmarking, and submitting jobs to the OSG condor scheduler for opportunistic running on available resources. File transfers utilize XrootD, and Rucio is used for data management. The workflow is continuously refined to improve daily throughput (currently 50-100k core hours per day) and minimize job failures. Since May 2023, monthly simulation campaigns employing the workflow have cumulatively used over 20 million core hours on the OSG and produced over 350 TB of simulation data. The campaigns incorporate simulations for the broad science program of the EIC and are actively used for the detector and physics studies in preparation of the Technical Design Report (TDR).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Power handling in a highly-radiative negative triangularity pilot plant

Abstract This work explores detailed power handling solutions for a class of high-field, highly-radiative negative triangularity (NT) reactors based around the MANTA concept (Rutherford et al 2024 Plasma Phys. Control. Fusion ). The divertor design is kept as simple as possible, opting for a standard divertor with standard leg length. FreeGS is used to create an equilibrium for the boundary region, prioritizing a short outer leg length of only ∼50 cm (∼40% of the minor radius). The UEDGE code package is used for the boundary plasma solution to track plasma temperatures and fluxes to the divertor targets. It is found that for P SOL = 25 MW and n sep = 0.96 × 10 20 m −3 , conditions consistent with initial core transport modeling, little additional power mitigation is necessary. For a fixed impurity fraction of just 0.13% Ne in the plasma, the peak heat flux density at the more heavily loaded outer targets falls to 7.8 MW m −2 , while the electron temperature T e remains just under 5 eV. Scans around the parameter space reveal that even at densities lower than in the primary operating scenario, P SOL can be increased up to 50 MW, so long as a slightly higher fraction of extrinsic radiator is used. With less than 1% neon (Ne) impurity content, the divertor still experiences less than 10 MW m −2 at the outer target. Design of the plasma-facing components includes a close-fitting vacuum vessel with a tungsten inner surface as well as FLiBe-carrying cooling channels fashioned into the VV wall directly behind the divertor targets. For the seeded heat flux profile, Ansys Fluent heat transfer simulations estimate that the outer target temperature remains at just below 1550 ∘ C. Initial scoping of advanced divertor designs shows that for an X-divertor, detachment of the outer target becomes much simpler, and plasma fluxes to the targets drop considerably with only 0.01% Ne content.

Miller, M. A. (ORCID:0000000265406533)↗
DOE OSTI2023

Comparison of the photochemical properties of phthalocyanine and hemiporphyrazine Zn(II) complexes

In DMF (dimethylformamide) solutions containing concentrations of (NEt 4 )Br (Et = ethyl) between 0.001 and 0.05 M both zinc phthalocyanine (Pc) and hemiporphyrazine (Hp) complexes are dissolved and form species [Zn(Hp)(Br)] – , and [Zn(Pc)(Br)] – . The increase in formation of the hemiporphyrazine bromide adduct is revealed by a linear dependence of the UV–Vis absorption spectrum on the Br – concentration whereas, over the same concentration range, absorption measurements indicate the formation of the phthalocyanine bromide adduct in solution. The x-ray and molecular structure of [NEt 4 ][Zn(Pc)(Br)](H 2 O) 0.33 has been determined showing the coordination of the Br – to the metal center. Photo-induced processes of the Zn complexes were investigated with deaerated solutions in a time scale t ≥10 ns. The 355 nm flash irradiation of [Zn(Hp)(Br)] – produced transient spectra which showed a bathochromic shift of the absorption maximum from 460 nm to 440 nm and an increase of the spectrum rate of decay with increasing Br – concentrations. The initial spectrum is attributed to the (nπ*–LLCT Br→Hp )[Zn(Hp)(Br)] – excited state which reacts with H-atom donors forming a radical [Zn(Hp-H)(Br)] •– . On the other hand, a transient spectrum, λ max ~600 nm, grows in a time t ≤0.6 µs when [Zn(Pc)(Br)] – is flash irradiated at 355 nm. The photoreactions of these complexes with SCN – and 2-propanol (IPA) were studied. Despite of the apparent similarity between both complexes, IPA was photo-oxidized by both complexes although by different mechanisms, an electron transfer with [Zn(Pc)(Br)] – and an H atom abstraction with [Zn(Hp)(Br)] – . Finally, the photo-oxidation of SCN– by [Zn(Pc)(Br)] – but not by [Zn(Hp)(Br)] – makes a remarkable difference between the photochemistries of these complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

GHRS Observations of Cool, Low-Gravity Stars: The Outer Atmosphere and Wind of the Nearby K Supergiant Lambda Velorum - 5

UV spectra of lambda Velorum taken with the Goddard High Resolution Spectrograph (GHRS) on the Hubble Space Telescope are used to probe the structure of the outer atmospheric layers and wind and to estimate the mass-loss rate from this K5 lb-II supergiant. VLA radio observations at lambda = 3.6 cm are used to obtain an independent check on the wind velocity and mass-loss rate inferred from the UV observations, Parameters of the chromospheric structure are estimated from measurements of UV line widths, positions, and fluxes and from the UV continuum flux distribution. The ratios of optically thin C II] emission lines indicate a mean chromospheric electron density of log N(sub e) approximately equal 8.9 +/- 0.2 /cc. The profiles of these lines indicate a chromospheric turbulence (v(sub 0) approximately equal 25-36 km/s), which greatly exceeds that seen in either the photosphere or wind. The centroids of optically thin emission lines of Fe II and of the emission wings of self-reversed Fe II lines indicate that they are formed in plasma approximately at rest with respect to the photosphere of the star. This suggests that the acceleration of the wind occurs above the chromospheric regions in which these emission line photons are created. The UV continuum detected by the GHRS clearly traces the mean flux-formation temperature as it increases with height in the chromosphere from a well-defined temperature minimum of 3200 K up to about 4600 K. Emission seen in lines of C III] and Si III] provides evidence of material at higher than chromospheric temperatures in the outer atmosphere of this noncoronal star. The photon-scattering wind produces self-reversals in the strong chromospheric emission lines, which allow us to probe the velocity field of the wind. The velocities to which these self-absorptions extend increase with intrinsic line strength, and thus height in the wind, and therefore directly map the wind acceleration. The width and shape of these self-absorptions reflect a wind turbulence of approximately equal 9-21 km/s. We further characterize the wind by comparing the observations with synthetic profiles generated with the Lamers et al. Sobolev with Exact Integration (SEI) radiative transfer code, assuming simple models of the outer atmospheric structure. These comparisons indicate that the wind in 1994 can be described by a model with a wind acceleration parameter beta approximately 0.9, a terminal velocity of 29-33 km/s, and a mass-loss rate approximately 3 x 10(exp -9) solar M/yr. Modeling of the 3.6 cm radio flux observed in 1997 suggests a more slowly accelerating wind (higher beta) and/or a higher mass-loss rate than inferred from the UV line profiles. These differences may be due to temporal variations in the wind or from limitations in one or both of the models. The discrepancy is currently under investigation.

Carpenter, Kenneth G.↗
DOE OSTI2025

Inclusive studies of two- and three-nucleon short-range correlations in 3 H and 3 He

Inclusive electron scattering at carefully chosen kinematics can isolate scattering from the high-momentum nucleons in short-range correlations (SRCs). SRCs are produced by the hard, short-distance interactions of nucleons in the nucleus, and because the two-nucleon (2N) SRCs arise from the same N-N interaction in all nuclei, the cross section in the SRC-dominated regime is identical up to an overall scaling factor. This scaling behavior has been used to identify SRC dominance and to measure the contribution of SRCs in a wide range of nuclei. We examine this scaling behavior over a range of momentum transfers using new data on 2 H, 3 H, and 3 He, and find an expanded scaling region compared to heavy nuclei. Motivated by this improved scaling, we examine the 3 H and 3 He data in kinematics where three-nucleon SRCs may play an important role. The data for the largest struck nucleon momenta are consistent with isolation of scattering from three-nucleon SRCs, and suggest that the very highest momentum nucleons in 3 He have a nearly isospin-independent momentum configuration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗