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DOE OSTI2022

High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism

Understanding phase transitions in energetic materials is crucial for developing predictive models of detonation. 2,4,6-Trinitro-3-bromoanisole (TNBA), an energetic material, was studied in its single-crystal form up to pressures of 45 GPa in a diamond anvil cell. The material was characterized by using X-ray, Raman, and optical transmission measurements. From single-crystal X-ray diffraction, the ambient structure of TNBA was determined which crystallizes in the P2 1 /c space group having four molecular units per unit cell. The X-ray data up to 9.2 GPa were fitted to a third-order Birch–Murnaghan equation of state by using the parameters K o = 13.2(2.4) GPa and K p = 5.1(1.4). Between 6.8 and 7.3 GPa, a phase transition was inferred in TNBA from concurrent fading of X-ray diffraction, disappearance of Raman peaks, increase in sample fluorescence, and discontinuous color change. The new phase was consistent with an amorphous state of at least partially intact molecules judging from the presence of higher-order Raman modes and irreversibility of the Raman spectra upon release. Piezochromism was observed with the translucent yellow TNBA gradually darkening and becoming opaque black at ~25 GPa. This correlated to the absorption edge gradually shifting to the red in the visible spectrum. Signs of two possible additional structural transitions were detected in the 32.4–41.0 GPa range as suggested by a jump in the absorption edge, the irreversible changes in the absorption spectrum upon release to ambient pressure, and by the lack of Raman modes in recovered samples. Here, the crystal and electronic structures of TNBA were also investigated up to 10 GPa by using DFT calculations and crystal structure prediction (CSP) simulations. In agreement with the experimentally observed transition at 7 GPa, the simulations at 10 GPa found a bevy of polymorphs lower in enthalpy and higher in density than P2 1 /c. The lowest calculated enthalpy structure was determined to be P2 1 2 1 2 1 , being in a different space group than the ambient experimental result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Validation of Hadron Mass Correction Schemes in Deep Inelastic Scattering at Low Energy Transfer

One method of describing the quark-gluon of the structure proton relies on factorizing its cross-section into a process-dependent short distance element and an independent long distance element that quantifies the quark and gluon momentum distributions within the proton. This research focuses on validating the kinematic range at which factorization theorems still accurately describe the cross-section, in particular for events that simulate scattering on large momentum quarks, that are sensitive to the details of the color mechanism. In this regime, effects which otherwise scale away at large energies, become non-negligible at low energies. The goal of this research is to assess the viability of an extended version of ?collinear factorization? recently proposed by J. Guerrero and A. Accardi, which includes kinematic corrections at quark level, known as ?hadron mass corrections?, to account for the masses of the quarks and the target. To accomplish this, deep inelastic scattering events are simulated using a realistic model of deep inelastic scattering, in which one may analytically calculate both the structure functions and the quark distribution functions. These simulated experiments are then used to test the viability of the proposed factorization theorem by fitting the quark distributions and comparing these to the analytically calculable ones. It is found that the viability of hadron mass corrections in low energy scattering experiments, such as those at Jefferson Lab, extends beyond the kinematic range suggested by analytic calculations alone, provided that residual higher twist corrections are simultaneously fitted to the data.

Krause, Andrew↗

DOE OSTI2020

Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made of Ionic and Dative Bonds

The CuI-derived inorganic–organic hybrid compounds are considered as promising phosphors for the lighting industry. Herein, exploiting N-monoalkylated hexaminium salts, [R-HMTA]X (R = Me, Et, Pr, and propargyl; X = Cl and I), as multibridging ligands, we have designed and synthesized a unique class of one-dimensional and two-dimensional hybrid CuI-materials. The reactions of these salts with CuI give rise to All-in-One (AIO) type compounds combining ionic and dative bonds between inorganic and organic components. The latter is formed by structurally unique inorganic [Cu x I y ] (y–x)– clusters, chains, or sheets interconnected through [R-HMTA] + cations via multiple Cu–N bonds. The so-designed compounds at ambient temperature exhibit tunable luminescence spanning from deep blue to red color (λ em = 430–625 nm) with microsecond lifetimes and the quantum efficiency of up to 78%. Remarkably, the AIO materials feature nontrivial excitation- (ED) and temperature-dependent (TD) luminescence, allowing their emission color to be finely adjusted from deep blue to red through changing the excitation wavelength and/or temperature. Based on the TD emission spectroscopy and theoretical calculations, a possible mechanism of the luminescence has been proposed. In conclusion, the very interesting luminescence characteristics coupled with good thermal and photostability render these AIO hybrid materials possible candidates for applications in energy-efficient lighting devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Three-dimensional structure of buried heterointerfaces revealed by multislice ptychography

Here, we report on the three-dimensional (3D) structure determination of a twisted hexagonal boron nitride (h-BN) heterointerface from a single-view dataset using multislice ptychography. We identify the buried heterointerface between two twisted h-BN flakes with a lateral resolution of 0.57 Å and a depth resolution of 2.5 nm. The latter represents a significant improvement (∼2.7 times) over the aperture-limited depth resolution of incoherent imaging modes, such as annular-dark-field scanning transmission electron microscopy. This improvement is attributed to the diffraction signal extending beyond the aperture edge, with the depth resolution set by the curvature of the Ewald sphere. Future advancements in this approach could enhance the depth resolution to the subnanometer level and enable the identification of individual dopants, defects, and color centers in twisted heterointerfaces and other materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Jet substructure from dark sector showers

We examine the robustness of collider phenomenology predictions for a dark sector scenario with QCD-like properties. Pair production of dark quarks at the LHC can result in a wide variety of signatures, depending on the details of the new physics model. A particularly challenging signal results when prompt production induces a parton shower that yields a high multiplicity of collimated dark hadrons with subsequent decays to Standard Model hadrons. The final states contain jets whose substructure encodes their non-QCD origin. This is a relatively subtle signature of strongly coupled beyond the Standard Model dynamics, and thus it is crucial that analyses incorporate systematic errors to account for the approximations that are being made when modeling the signal. We estimate theoretical uncertainties for a canonical substructure observable designed to be sensitive to the gauge structure of the underlying object, the two-point energy correlator $ {e}_2^{\left(\beta \right)} $ , by computing envelopes between resummed analytic distributions and numerical results from Pythia. We explore the separability against the QCD background as the confinement scale, number of colors, number of flavors, and dark quark masses are varied. Additionally, we investigate the uncertainties inherent to modeling dark sector hadronization. Simple estimates are provided that quantify one’s ability to distinguish these dark sector jets from the overwhelming QCD background. Such a search would benefit from theory advances to improve the predictions, and the increase in statistics using the data to be collected at the high luminosity LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

The diversity of three-dimensional photonic crystals

Many butterflies, birds, beetles, and chameleons owe their spectacular colors to the microscopic patterns within their wings, feathers, or skin. When these patterns, or photonic crystals, result in the omnidirectional reflection of commensurate wavelengths of light, it is due to a complete photonic band gap (PBG). The number of natural crystal structures known to have a PBG is relatively small, and those within the even smaller subset of notoriety, including diamond and inverse opal, have proven difficult to synthesize. Here, we report more than 150,000 photonic band calculations for thousands of natural crystal templates from which we predict 351 photonic crystal templates – including nearly 300 previously-unreported structures – that can potentially be realized for a multitude of applications and length scales, including several in the visible range via colloidal self-assembly. With this large variety of 3D photonic crystals, we also revisit and discuss oft-used primary design heuristics for PBG materials.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

An Introduction to Radiation Damage in Minerals and Ceramics [Slides]

Radiation effects in minerals and ceramics are quite distinct from effects observed in metals. This is largely due to interactions between radiation and the electronic structure of insulating materials that are unique compared to metallic conductors. Most notably, insulators exhibit property changes when energetic particles lose energy to electrons in the solid, whereas metals are unaffected by electronic energy losses. In addition, displacive radiation damage effects (atoms being knocked off their lattice sites by energetic particles) are much more complex in insulators, due to the complexities of their crystal structures (multiple cation and anion sublattices). In this presentation, we will focus on the atomistic mechanisms responsible for radiation damage in minerals and ceramics, when energetic particles lose energy while penetrating a solid. We will consider several examples, including (i) irradiation induced color center formation in gemstones; (ii) latent defects in alkali halides (relevance to thermoluminescent detectors); (iii) radioactive decay-induced amorphization of natural minerals; and (iv) extended defect formation and phase stability in complex oxides.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition-metal complexes via optically detected magnetic resonance (ODMR) mechanisms analogous to the diamond-nitrogen-vacancy color center. However, significantly less progress has been made on the front of metal-free molecules, which can deliver lower costs and milder environmental impacts. At present, most luminescent open-shell organic molecules are π-diradicals, but such systems often suffer from poor ground-state open-shell characters necessary to realize a stable ground-state molecular qubit. In this work, we use alternancy symmetry to selectively minimize radical–radical interactions in the ground state, generating π-systems with high diradical characters. We call them m-dimers, referencing the need to covalently link two benzylic radicals at their meta carbon atoms for the desired symmetry. Through a detailed electronic structure analysis, we find that the excited states of alternant hydrocarbon m-diradicals contain important symmetries that can be used to construct ODMR mechanisms leading to ground-state spin polarization. Furthermore, the molecular parameters are set in the context of a tris(2,4,6-trichlorophenyl)methyl (TTM) radical dimer covalently tethered at the meta position, demonstrating the feasibility of alternant m-diradicals as molecular color centers.

Chemistry↗

DOE OSTI2020

Photonic devices fabricated from (111)‐oriented single crystal diamond

Abstract Diamond is a material of choice in the pursuit of integrated quantum photonic technologies. So far, the majority of photonic devices fabricated from diamond are made from (100)‐oriented crystals. In this work, we demonstrate a methodology for the fabrication of optically active membranes from (111)‐oriented diamond. We use a liftoff technique to generate membranes, followed by chemical vapor deposition of diamond in the presence of silicon to generate homogenous silicon vacancy color centers with emission properties that are superior to those in (100)‐oriented diamond. We further use the diamond membranes to fabricate microring resonators with quality factors exceeding ~ 3000. Supported by finite‐difference time‐domain calculations, we discuss the advantages of (111)‐oriented structures as building blocks for quantum nanophotonic devices. image

Regan, Blake↗

DOE OSTI2024

p -adic reconstruction of rational functions in multiloop amplitudes

Numerical reconstruction techniques are widely employed in the calculation of multiloop scattering amplitudes. In recent years, it has been observed that the rational functions in multiloop calculations greatly simplify under partial fractioning. In this article, we present a technique to reconstruct rational functions directly in partial-fractioned form, by evaluating the functions at special integer points chosen for their properties under a p -adic metric. As an application, we apply this technique to reconstruct the largest rational function in the integration-by-parts reduction of one of the rank-5 integrals appearing in two-loop five-point full-color massless amplitude calculations in quantum chromodynamics. The number of required numerical probes (per prime field) is found to be around 25 times smaller than in conventional techniques, and the obtained result is 130 times smaller. The reconstructed result displays signs of additional structure that could be used to further reduce its size and the number of required probes. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2021

Shape- and Orientation-Dependent Scattering of Isolated Gold Nanostructures Using Polarized Dark-Field Microscopy

In this work, we demonstrate a simple and robust method for measuring the shape- and orientation-dependent optical scattering of various plasmonic nanostructures adsorbed onto a solid surface using polarized dark-field microscopy. By analyzing the dark-field scattering images of gold nanostructures using grazing incidence polarized light with a bench-top microscope, we are able to correlate optical scattering from the individual nanostructures with their shape and orientation. Depending on the size, shape, and orientation of the plasmonic nanostructures, they exhibit characteristic angle- and polarization-dependent scattering signals. Extracting the red, green, and blue channels of the scattering signals from a color-imaging detector as a function of azimuthal angle provides a polar plot of color intensity values that is characteristic of the underlying nanostructure. Examples are presented for various nanostructures, including spherical nanoparticles, nanotriangles, and nanorods. Experimental results are complemented by numerical calculations of the scattering spectra of representative model nanostructures. We demonstrate that the polarization- and orientation-dependent scattering behavior is a consequence of various localized surface plasmon modes existing in the nanostructures and can be used to verify the shape of individual objects as well as quickly identify the orientation of numerous objects on a densely populated substrate. We anticipate that this method will provide a rapid and efficient complement to the typical structural analysis of nanoparticles that is achieved by electron microscopy as well as providing a simple method for generating detailed information of the optical scattering of various types of individual plasmonic nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Preliminary Target Selection for the DESI Quasar (QSO) Sample

The DESI survey will measure large-scale structure using quasars as direct tracers of dark matter in the redshift range 0.9 < z < 2.1 and using quasar Lyα forests at z > 2.1. In this work, we present two methods to select candidate quasars for DESI based on imaging in three optical (g, r, z) and two infrared (W1, W2) bands. The first method uses traditional color cuts and the second utilizes a machine-learning algorithm.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Back-to-back dijet production in DIS at arbitrary Bjorken x: TMD gluon distributions to twist-3 accuracy

We derive the gluon transverse-momentum-dependent (TMD) operator structure of back-to-back\\\\r\\\\nquark–antiquark dijet production in deep inelastic scattering at arbitrary Bjorken-x to twist-3 ac\\\\r\\\\ncuracy. Working at leading order in the strong coupling and in the kinematic regime where the\\\\r\\\\ntransverse momentum imbalance of the jets is much smaller than their individual transverse mo\\\\r\\\\nmenta, we perform a systematic gradient expansion of the quark propagator in a background gluon\\\\r\\\\nfield. This expansion organizes multiple interactions with the target in terms of longitudinal Wilson\\\\r\\\\nlines and gauge-invariant field-strength insertions, yielding a TMD description valid beyond the\\\\r\\\\nstrict high-energy eikonal (x → 0) approximation. We obtain explicit cross sections for longitudi\\\\r\\\\nnally and transversely polarized virtual photons, identifying all contributing gluon TMD operators\\\\r\\\\nup to twist-3, including structures involving F+−, Fij, and three-gluon correlators. The full lon\\\\r\\\\ngitudinal phase eixP+z− associated with Bjorken-x is retained throughout. In the small-x limit,\\\\r\\\\nour results reproduce the known sub-eikonal expressions obtained in the Color Glass Condensate\\\\r\\\\nframework, establishing a direct connection between the general-x TMD expansion and high-energy\\\\r\\\\nfactorization. We further reduce the operator basis using equations of motion, minimizing the num\\\\r\\\\nber of independent nonperturbative matrix elements entering the cross section. This work provides\\\\r\\\\na systematic foundation for extending TMD analyses of dijet production beyond leading twist, es\\\\r\\\\ntablishing a unified operator framework valid at arbitrary Bjorken-x that smoothly interpolates\\\\r\\\\nbetween moderate- and small-x descriptions of gluon TMDs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Carnegie Supernova Project II: The Slowest Rising Type Ia Supernova LSQ14fmg and Clues to the Origin of Super-Chandrasekhar/03fg-like Events

The Type Ia supernova (SN Ia) LSQ14fmg exhibits exaggerated properties that may help to reveal the origin of the "super-Chandrasekhar"(or 03fg-like) group. The optical spectrum is typical of a 03fg-like SN Ia, but the light curves are unlike those of any SNe Ia observed. The light curves of LSQ14fmg rise extremely slowly. At -23 rest-frame days relative to B-band maximum, LSQ14fmg is already brighter than M V = -19 mag before host extinction correction. Here, the observed color curves show a flat evolution from the earliest observation to approximately 1 week after maximum. The near-infrared light curves peak brighter than -20.5 mag in the J and H bands, far more luminous than any 03fg-like SNe Ia with near-infrared observations. At 1 month past maximum, the optical light curves decline rapidly. The early, slow rise and flat color evolution are interpreted to result from an additional excess flux from a power source other than the radioactive decay of the synthesized 56 Ni. The excess flux matches the interaction with a typical superwind of an asymptotic giant branch (AGB) star in density structure, mass-loss rate, and duration. The rapid decline starting at around 1 month past B-band maximum may be an indication of rapid cooling by active carbon monoxide (CO) formation, which requires a low-temperature and high-density environment. These peculiarities point to an AGB progenitor near the end of its evolution and the core degenerate scenario as the likely explosion mechanism for LSQ14fmg.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Entanglement enabled intensity interferometry in ultrarelativistic ultraperipheral nuclear collisions

An important tool in studying the subfemtoscale spacetime structure of matter in ultrarelativistic heavy-ion collisions is Hanbury Brown–Twiss (HBT) intensity interferometry of identical particles in the final state of the collisions. We propose that a variant of the entanglement enabled intensity interferometry (𝐸 2 ⁢𝐼 2 ) framework introduced by Cotler and Wilczek can provide a powerful alternative to HBT interferometry in extracting fundamental nonperturbative features of quantum chromodynamics at high energies. We apply this framework to demonstrate that the spatial distributions of color singlet (pomeron) configurations in nuclei are sensitive to measurements of exclusive resonant decays of 𝜌 mesons into 𝜋 ± pairs in ultrarelativistic ultraperipheral nuclear collisions (UPCs) at the Relativistic Heavy Ion Collider and the Large Hadron Collider. A preliminary analysis suggests that the model-independent extraction of pomeron distributions will require careful treatment of the interplay of 𝐸 2 ⁢𝐼 2 in the vector meson exclusive decay with the incoherent cross section for exclusive vector meson production. The 𝐸 2 ⁢𝐼 2 framework developed here is quite general. It can also be employed as a tool to extract information on the spin structure of pomeron couplings as well as enhance the discovery potential for rare odderon configurations from exclusive vector meson decays into few-particle final states both in UPCs and at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

A toolbox for $$q_{T}$$ and 0-jettiness subtractions at $$\hbox {N}^3\hbox {LO}$$

We derive the leading-power singular terms at three loops for both $q_T$ and 0-jettiness, $T_0$, for generic color-singlet processes. Our results provide the complete set of differential subtraction terms for $q_T$ and $T_0$ subtractions at N 3 LO, which are an important ingredient for matching N 3 LO calculations with parton showers. We obtain the full three-loop structure of the relevant beam and soft functions, which are necessary ingredients for the resummation of $q_T$ and $T_0$ at N 3 LL' and N 4 LL order, and which constitute important building blocks in other contexts as well. The nonlogarithmic boundary coefficients of the beam functions, which contribute to the integrated subtraction terms, are not yet fully known at three loops. By exploiting consistency relations between different factorization limits, we derive results for the $q_T$ and $T_0$ beam function coefficients at N 3 LO in the z→1 threshold limit, and we also estimate the size of the unknown terms beyond threshold.

Physics↗

DOE OSTI2026

Characterizing the Velocity Anisotropy of the Milky Way’s Stellar Halo

Abstract Modeling the Milky Way stellar halo requires well-determined density and velocity anisotropy profiles. However, it has been challenging to gather a large sample of stars with six-dimensional data that extend beyond 40 kpc to map the outer halo. Our work investigates the velocity anisotropy in the Milky Way stellar halo with more than 10,000 blue horizontal-branch stars, combining Gaia astrometric data and spectroscopic data from SEGUE, DESI, and LAMOST. This large sample allows us to obtain a detailed profile of up to ∼50 kpc. Radial velocities are predominant in the inner halo (<30 kpc), and the anisotropy presents a smooth decrease before rapidly dropping to negative values, becoming dominated by tangential dispersion velocities. Removing the main known accreted structures of the Milky Way makes the anisotropy profile radially dominated at all radii. Our profile clearly shows an increase in the anisotropy from the center of the Galaxy, in accordance to the simulations. We also investigate the correlation of anisotropy with metallicity and with color. The lack of correlation between metallicity and anisotropy in our clean sample reinforces that this relation is driven by merger events. The initial exploration with color indicates a relation between kinematics and age, showing that older stars are dynamically colder and present less radial orbits than younger stars in the inner halo.

Barbosa, F. O. [Universidade de São Paulo] (ORCID:↗

DOE OSTI2021

Synthesis of succinic acid‐based polyamide through direct solid‐state polymerization method: Avoiding cyclization of succinic acid

Abstract Succinic acid is an important synthetic monomer but it is difficult to use it as a precursor for synthesizing high molecular weight polyamide, due to its tendency to perform intra‐cyclization reaction at high temperature. In order to solve this problem, in this paper, the direct solid‐state polymerization (DSSP) method with the initial reactant, nylon salt which was composed of 1, 5‐diaminopentane, succinic acid, and terephthalic acid, was applied to synthesize the bio‐based copolyamide PA 5T/54. In comparison with the conventional melting polymerization method, the DSSP method can prevent the cyclization reaction of succinic acid effectively due to the lower reacting temperature as well as the restriction effect of the nylon salt. As a result, the product fabricated by DSSP method has higher molecular weight and much lighter color from red to white. Therefore, the DSSP method is advantageous for the synthesis of the polymers or copolymers composed of the succinic acid as the monomer. Furthermore, the polymerization mechanism proposed in this work can serve as a guidance for the design of the molecular structure and control of the polymerization process.

Li, Haijie↗