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DOE OSTI2026

Nonmonotonic-potential description of polarization effects, fusion, and nuclear rainbows in elastic scattering of 6 Li + 12 C at 4.5–600 MeV

The experimental differential cross-section (CS) and analyzing power (AP) data of the 6 Li + 12 C elastic scattering over a wide laboratory energy scale (4.5MeV≤𝐸 lab ≤600MeV) are analyzed within the framework of the optical model (OPM) using nonmonotonic (NM) nucleus–nucleus potentials. The real part of the NM potentials is derived from the Pauli-embodied energy density-functional (EDF) formalism with the sudden approximation. The real part of the noncentral spin-orbit and tensor terms, as well as the imaginary parts, are treated phenomenologically. The effect of the radius of sensitivity on the CS and AP data is found to be more important at lower energies. The diffractive and refractive scattering with Airy structures in the whole angular region of the elastic scattering across the studied energy range is successfully described within the OPM using the NM 6 Li + 12 C potential. The near- and far-side (N and F) decomposition of the total elastic-scattering amplitudes has also been studied using our NM potentials. The evolution of the Airy minima in the angular distributions, coupled with the fitting of the AP data, provides an accurate description of Airy minima of different orders. The OPM calculations with the NM potentials describe exceptionally well the CS, vector analyzing power (VAP), and tensor analyzing power data at 𝐸 lab =9.0,19.24,20,30, and 50MeV. In agreement with our past successful descriptions of CS and the opposite signs of the VAP data for the 6 Li and 7 Li elastic scattering using NM potentials in OPM, the present results appear to provide a better fit, so far, than those obtained from the coupled-channels method. The fusion cross sections of 6 Li + 12 C have been predicted in the energy range (4.5MeV≤𝐸 lab ≤20MeV), fitting the experimental data well in the range 𝐸 lab =2.97–11.77MeV. The EDF potential without any energy dependence and renormalization is also found to describe satisfactorily the experimental CS and AP data at energies up to several hundreds of MeV.

6 ≤ A ≤ 19↗

DOE OSTI2023

Multinucleon transfer mechanism in Cf 250 + Th 232 collisions using the quantal transport description based on the stochastic mean-field approach

Production cross sections of heavy neutron-rich isotopes are calculated by employing quantal transport description in 250 Cf + 232 Th collisions. This quantal transport description is based on the stochastic mean-field approach, and it provides a microscopic approach beyond time-dependent Hartree-Fock theory to include mean-field fluctuations. Deexcitation of primary fragments is determined by employing the statistical GEMINI++ code. Here, calculations provide predictions for production cross sections of neutron rich transfermium isotopes without any adjustable parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Composite octet baryons in a relativistic mean field description of nuclear and neutron star matter

Here, we examine the properties of composite octet baryons in the nuclear medium and neutron-star matter. The internal quark-diquark structure of the octet baryons and the equations of state of nuclear matter and neutron-star matter in the mean field approximation are described by using the three-flavor Nambu-Jona-Lasinio (NJL) model as an effective quark theory of quantum chromodynamics. After introducing our model, we first discuss the properties of single baryons and their effective meson exchange interactions in symmetric nuclear matter by using concepts of Fermi-liquid theory. Several model-independent implications of this description are derived and illustrated by numerical results obtained in our model. Second, we extend the model description to high baryon densities and investigate the equation of state of neutron-star matter and the resulting star masses. We find that the so-called hyperon puzzle persists also for the case of composite hadrons. To get more information on this point, we also investigate the role of 6-Fermi and 8-Fermi interactions, in addition to the standard 4-Fermi interactions. The strengths of those higher-order Fermi interactions is determined so as not to spoil the saturation properties of nuclear matter. Among them, an interaction characterized by a product of four-quark current operators plays a special role to stabilize the stars over a large region of central baryon densities, although it has little effect on the maximum star masses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

A description of multi-material hydrodynamics without reliance upon Pressure-Temperature-Equilibrium and its relevance to Eulerian codes [Slides]

This report contains "a description of the full multi-material Euler system without reliance on the assumption of the PTE closure; a discussion of the details that a numerical scheme discretizing the above system might need to have; a description of how that might play out in a PTE code after all; and, an attempt to lay out the maximally consistent set of equations."

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Polymorphs of the n–Type Polymer P(NDI2OD–T2): A Comprehensive Description of the Impact of Processing on Crystalline Morphology and Charge Transport

A systematic study of the polymorphs emerging in P(NDI2OD-T2) (also commercially known as N2200), a prototypical organic semiconducting n-type polymer, is presented. Using a tightly integrated experimental and computational approach, detailed atomistic-level descriptions are provided investigating the three known P(NDI2OD-T2) polymorphs observed at room temperature as a function of thin-film processing. Importantly, over the course of the work, a missing link is uncovered, a fourth polymorph referred to here as Form I-β; this new form is a morphological intermediary observed upon thermal annealing, which evolves from Form I but tends to disappear upon full polymer chain melting. The computationally derived polymorph structures show excellent agreement with experimental X-ray scattering characterization. The relative stabilities of each polymorph are calculated in terms of both the bulk material and the polymorph-air interface. An energy landscape is then constructed to qualitatively compare the thermodynamic versus kinetic origins of each polymorph, and the factors driving (supra)assembly and associated transformations among polymorphs using an approach generalizable to other organic semiconducting polymers. Lastly, the relationships among preferential polymorphic crystallinity, relative chain orientations, and directional charge transport properties in P(NDI2OD-T2) are explored. Altogether, this work provides unprecedented insights into complex structure-processing-transport relationships in a representative semiconducting organic polymer.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Effective description of sub-maximal chaos: stringy effects for SYK scrambling

It has been proposed that the exponential decay and subsequent power law saturation of out-of-time-order correlation functions can be universally described by collective ‘scramblon’ modes. We develop this idea from a path integral perspective in several examples, thereby establishing a general formalism. After reformulating previous work on the Schwarzian theory and identity conformal blocks in two-dimensional CFTs relevant for systems in the infinite coupling limit with maximal quantum Lyapunov exponent, we focus on theories with sub-maximal chaos: we study the large-q limit of the SYK quantum dot and chain, both of which are amenable to analytical treatment at finite coupling. In both cases we identify the relevant scramblon modes, derive their effective action, and find bilocal vertex functions, thus constructing an effective description of chaos. The final results can be matched in detail to stringy corrections to the gravitational eikonal S-matrix in holographic CFTs, including a stringy Regge trajectory, bulk to boundary propagators, and multi-string effects that are unexplored holographically.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

The timbre of Hawking gravitons: an effective description of energy transport from holography

Planar black holes in AdS, which are holographically dual to compressible relativistic fluids, have a long-lived phonon mode that captures the physics of attenuated sound propagation and transports energy in the plasma. We describe the open effective field theory of this fluctuating phonon degree of freedom. The dynamics of the phonon is encoded in a single scalar field whose gravitational coupling has non-trivial spatial momentum dependence. This description fits neatly into the paradigm of classifying gravitational modes by their Markovianity index, depending on whether they are long-lived. The sound scalar is a non-Markovian field with index 3 - d for a d-dimensional fluid. We reproduce (and extend) the dispersion relation of the holographic sound mode to quartic order in derivatives, constructing in the process the effective field theory governing its attenuated dynamics and associated stochastic fluctuations. We also remark on the presence of additional spatially homogeneous zero modes in the gravitational problem, which remain disconnected from the phonon Goldstone mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Generalized grain boundary constitutive description implemented in a strain-gradient large-strain FFT-based formulation: Application to nano-metallic laminates

Herein this paper presents a general treatment of grain boundary constitutive behavior in the context of strain-gradient (SG) plasticity, and its numerical implementation in a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. Two novel grain boundary constitutive equations are proposed, allowing for more accurate description of the Burgers vector flow at the grain boundary. The capabilities of the generalized SG-LS-EVPFFT formulation are illustrated for the case of kink-band formation during layer-parallel compression of nano-metallic laminates (NMLs), requiring consideration of the interaction between dislocations and interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Characterization and description of a spectrum unfolding method for the $\mathrm{CATRiNA}$ neutron detector array

We report the CATRiNA deuterated neutron detector array at Florida State University consists of 16 2" x 2" and 16 $" x 2" EJ-315 detectors with characteristic light output and pulse-shape discrimination capabilities. The unique properties of the detectors, in part due to the anisotropic nature of (d,n) scattering, are used to extract the energy of neutrons via pulse-height spectrum unfolding. The unfolding method uses the light output and response matrix of the detectors to extract neutron energies, independent of the traditional time-of-flight (ToF) technique. Detailed response matrices of the CATRiNA detectors were measured at the Edwards Accelerator Laboratory at Ohio University via the 9 Be(d,n) and 27 Al(d,n) reactions. Full characterization of the detectors using digital electronics, as well as a description of the unfolding method are reported.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Experimental Evidence and Mechanistic Description of the Phenolic H-Transfer to the Cu 2 O 2 Active Site of oxy-Tyrosinase

Tyrosinase is a ubiquitous coupled binuclear copper enzyme that activates O 2 towards the regioselective monooxygenation of monophenols to catechols via a mechanism that remains only partially defined. Here, we present new mechanistic insights into the initial steps of this monooxygenation reaction by employing a pre-steady state stopped-flow kinetics approach that allows direct measurement of the monooxygenation rates for a series of para-substituted monophenols by oxy-tyrosinase. The biphasic Hammett plot and the associated solvent kinetic isotope effect values provide direct evidence for an initial H-transfer from the protonated phenolic substrate to the Cu 2 O 2 core of oxy-tyrosinase. The correlation of these experimental results to quantum-mechanics/ molecular-mechanics calculations provides a detailed mechanistic description of this H-transfer step. Furthermore, these new mechanistic insights revise and expand our fundamental understanding Cu 2 O 2 active sites in biology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Description of the Electronic Structure of Oxyhemoglobin Using Fe L-Edge X-ray Absorption Spectroscopy

The electronic structure of oxyhemoglobin has been controversial since the discovery of the compound’s diamagnetism in 1936. Here, this study uses partial fluorescence yield Fe L-edge X-ray absorption spectroscopy (XAS) in the 3s→2p fluorescence on oxyhemoglobin solutions, measured using a transition-edge sensor detector, to obtain a quantitative experimental description of the electronic structure of the O 2 -bound iron site. The spectrum is very different from typical low-spin Fe II and Fe III heme spectra, and multiplet simulations indicate a mixed ground configuration with ∼57% low-spin Fe III and ∼43% low-spin Fe II character. This is also very different from the Fe II character found for the picket-fence porphyrin model complex. The oxyhemoglobin L-edge XAS data further show that the O 2 ligand engages in a weak σ- but strong π-bond with the iron ion, leading to the overall strong Fe–O 2 bond required for O 2 transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

X-point effects on the ideal MHD modes in tokamaks in the description of dual-poloidal-region safety factor

The flux coordinates with dual-region safety factor (q) in the poloidal direction are developed in this work. The X-point effects on the ideal MHD modes in tokamaks are then analyzed using this coordinate system. Since the X-point effects mainly affect the edge region, the modes localized at the tokamak edge are particularly examined. Two types of modes are studied. The first is related to the conventional peeling or peeling-ballooning modes. The mode existence aligned with the local magnetic field in the poloidally core region as observed experimentally is confirmed. The X points are shown to contribute to a stabilizing effect for the conventionally treated modes with the surface-averaged q and with the tokamak edge portion truncated. The other is the axisymmetric modes localized in the vicinity of X points, which can affect the cross-field-line transport near the X points. The existence of axisymmetric modes points to the possibility of applying a toroidally axisymmetric resonant magnetic perturbation (RMP) in the X-point area for mitigating the edge localized modes, which can be an alternative to the current RMP design. The dual q description also has important implications for the existing non-axisymmetric RMP concept. It helps to understand why the RMP suppression of edge localized modes is difficult to achieve in the double-null tokamak configurations and points to the possibility of further improving the current RMP concept by considering the alignment to the local q.

Fourier analysis↗

DOE OSTI2022

Self-consistent description of the halo nature of 31 Ne with continuum and pairing correlations

Here a relativistic structure model has previously been used to predict a halo structure for 31 Ne, consistent with halo signatures from measured reaction cross sections of Ne isotopes bombarding Carbon targets. However, previous attempts to calculate those cross sections with reaction models were missing contributions from resonances and pairing correlations in their structure input. Use a reaction model with our relativistic fully microscopic structure model input to predict these cross sections and momentum distributions and analyze for possible halo signatures. Structure input for exotic Ne isotopes were obtained via the analytical continuation of the coupling constant (ACCC) method based on the relativistic mean field (RMF) theory with Bardeen - Cooper - Schrieffer (BCS) pairing approximation, the RAB approach. Total reaction cross sections, one-neutron removal cross sections, and momentum distributions of breakup reaction products were calculated with a Glauber model using our relativistic structure input. Our predictions of total reaction and one-neutron removal cross sections of 31 Ne on a Carbon target were significantly enhanced compared with those of neighboring Neon isotopes, agreeing with measurements at 240 MeV/nucleon and consistent with a single neutron halo. Furthermore, our calculations of the inclusive longitudinal momentum distribution of the 30 Ne and valence neutron residues from the 31 Ne breakup reaction indicate a dilute density distribution in coordinate space, another halo signature. We give a full description of the halo nature of 31 Ne that includes a self-consistent use of pairing and continuum contributions that makes predictions consistent with reaction cross section measurements. This approach can be utilized to determine the halo structure of other exotic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Connection between classical and quantum descriptions of spin waves using quantum circuits

A quantum computing circuit is presented that approximates a single spin wave quantum on a linear chain of spin 1/2 particles described by a Heisenberg Hamiltonian. The circuit is a product state where each qubit represents a spin. The spin wave motion is represented by opening the cone angle using Y rotations and then adding progressive Z rotations along the chain to represent wave propagation. We show analytically that this product state yields the correct dispersion relation in the limit of an unbounded chain. This observation is confirmed using both a simulator and various quantum processors. The use of the quantum computing paradigm in this case does not lead to a computational advantage, but rather leads to a novel conceptual connection between classical and quantum descriptions of spin waves, and may also be useful for characterizing the error in quantum processors.

magnons↗

DOE OSTI2023

JGI Plant Gene Atlas: an updateable transcriptome resource to improve functional gene descriptions across the plant kingdom

Abstract Gene functional descriptions offer a crucial line of evidence for candidate genes underlying trait variation. Conversely, plant responses to environmental cues represent important resources to decipher gene function and subsequently provide molecular targets for plant improvement through gene editing. However, biological roles of large proportions of genes across the plant phylogeny are poorly annotated. Here we describe the Joint Genome Institute (JGI) Plant Gene Atlas, an updateable data resource consisting of transcript abundance assays spanning 18 diverse species. To integrate across these diverse genotypes, we analyzed expression profiles, built gene clusters that exhibited tissue/condition specific expression, and tested for transcriptional response to environmental queues. We discovered extensive phylogenetically constrained and condition-specific expression profiles for genes without any previously documented functional annotation. Such conserved expression patterns and tightly co-expressed gene clusters let us assign expression derived additional biological information to 64 495 genes with otherwise unknown functions. The ever-expanding Gene Atlas resource is available at JGI Plant Gene Atlas (https://plantgeneatlas.jgi.doe.gov) and Phytozome (https://phytozome.jgi.doe.gov/), providing bulk access to data and user-specified queries of gene sets. Combined, these web interfaces let users access differentially expressed genes, track orthologs across the Gene Atlas plants, graphically represent co-expressed genes, and visualize gene ontology and pathway enrichments.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

A comprehensive framework to assess elemental mercury in the Department of Energy: A descriptive analysis

Objective: This study investigated the relationship between personal breathing zone air samples and associated biological monitoring urine samples collected in the U.S. Department of Energy Operations. Methods: We performed standard descriptive analyses of the air sample and BEI monitoring data. We also provide a list of direct-reading instruments used in mercury field assessments. Results: A total of 2,330 air samples and 265 BEI data were analyzed. These data were grouped into 16 job titles, excluding categories with fewer than 10 samples, which resulted in 11 job titles. Conclusions: We conclude that industrial hygiene airborne sample data alone may not provide a complete assessment in exposure determination. We suggested the necessity of incorporating biological monitoring to determine the exposure.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Towards a Quintic Ginzburg-Landau Description of the (2,7) Minimal Model

We discuss dimensional continuation of the massless scalar field theory with the 𝑖⁢𝜙 5 interaction term. It preserves the so-called 𝒫⁢𝒯 symmetry, which acts by 𝜙 →−𝜙 accompanied by 𝑖 →−𝑖. Below its upper critical dimension 10/3, this theory has interacting infrared fixed points. We argue that the fixed point in 𝑑 = 2 describes the nonunitary minimal conformal model 𝑀⁡(2,7). We identify the operators 𝜙 and 𝜙 2 with the Virasoro primaries 𝜙 1,2 and 𝜙 1,3 , respectively, and 𝑖⁢𝜙 3 with a quasiprimary operator, which is a Virasoro descendant of 𝜙 1,3 . Our identifications appear to be consistent with the operator product expansions and with considerations based on integrability. Using constrained Padé extrapolations, we provide estimates of the critical exponents in 𝑑 = 3. We also comment on possible lattice descriptions of 𝑀⁡(2,7) and discuss RG flows to and from this conformal field theory (CFT). Finally, we conjecture that the minimal models 𝑀⁡(2,2⁢𝑛 +1) are described by the massless scalar field theories with the 𝑖⁢𝜙 2⁢𝑛−1 interaction terms.

Conformal field theory↗