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DOE OSTI2020

Mechanisms of Plutonium Redox Reactions in Nitric Acid Solutions

Plutonium (Pu) exhibits a complex redox behavior in acidic solutions due to its ability to adapt a wide range of oxidation states typically from +3 to +6 and the tendency for dynamic interconversion between the oxidation states that depends upon electrochemical potential, acid concentration and coordination environments. In particular, the accurate redox speciation of Pu in nitric acid solutions and mapping the interconversion between the various oxidation states mechanistically is challenging due to overlapping chemical and electrochemical reactions leading to significant experimental uncertainties. The last several decades have seen the extensive use of spectroscopic methods to identify and characterize Pu solution species in the various oxidation states. However, dynamic redox mobility of Pu has led to discrepancies among the relevant spectral databases for Pu in nitric acid solutions. This work utilizes a combination of voltammetry and controlled-potential in-situ vis–NIR spectroelectrochemistry to overcome these challenges, and map the interconversion between Pu species in +3, +4, and +6 oxidation states. This allowed elucidation of the mechanisms of the involved redox reactions and an in-depth understanding of the relative stability of the Pu oxidation states through mapping of the Pu redox processes as a function of redox potentials and nitric acid concentrations. The NIR-spectroelectrochemistry studies used to spectroscopically map the redox speciation of Pu as a function of oxidation potentials with varying HNO3 concentrations allows a new perspective into the plutonium redox transformations.

Chatterjee, Sayandev↗

DOE OSTI2025

Distributed Acoustic Sensing to Estimate the Permeability

Optical fiber in a borehole can be interrogated with distributed acoustic sensors (DAS) to capture fracture displacements with the potential to map surrounding fracture networks. We designed a laboratory experiment to test the capability of DAS to determine borehole flow characteristics, and we show that for the first time DAS can be used to remotely estimate permeability. Optical fiber was wrapped around a bead filled pipe and the pressure drop and flow velocity were measured to directly calculate permeability. A machine learning model using statistical features from continuous DAS estimated the bulk permeability. Fluid interactions with the permeable material demonstrate insufficient resolution using DAS amplitude-based measurements for estimating pressure drop to infer permeability. Variations in the spectral domain relate DAS measurements to the pressure drop and provide consistent permeability estimates. Resolution with DAS is sufficient to estimate permeability and provides a reliable method to monitor at depth in borehole conditions.

58 GEOSCIENCES↗

DOE OSTI2024

Computed entropy spectra for grain boundary segregation in polycrystals

Abstract Grain boundary solute segregation influences most bulk material properties, and understanding solute thermodynamics at grain boundaries is critical for engineering them. However, the vast grain boundary space in polycrystals is challenging to evaluate due to its size, especially for the intrinsically hard-to-compute segregation excess entropy. Here data science methods are used to generate a database of site-wise grain boundary segregation entropy spectra for 155 dilute binary alloys within the harmonic approximation. The spectral framework allows scale bridging between the calculated atomistic site-wise energy-entropy spectra and macroscopic segregation entropy estimates. The results affirm that macroscopic averaging is not sufficient: a spectral treatment of grain boundary segregation is needed to accurately model bulk temperature dependence of grain boundary solute segregation. The calculated spectral entropy database and thermodynamic framework can be applied for both understanding segregation experiments and alloy design exercises, paving the way to a finite-temperature grain boundary genome.

Chemistry↗

DOE OSTI2024

GRB 180128A: A second magnetar giant flare candidate from the Sculptor Galaxy

Magnetars are slowly rotating neutron stars that possess the strongest magnetic fields known in the cosmos (10 14 − 10 15 G). They display a range of transient high-energy electromagnetic activity. The brightest and most energetic of these events are the gamma-ray bursts (GRBs) known as magnetar giant flares (MGFs), with isotropic energies E iso ≈ 10 44 − 10 46 erg. Only seven MGF detections have been made to date: three unambiguous events occurred in our Galaxy and the Magellanic Clouds, and the other four MGF candidates are associated with nearby star-forming galaxies. As all seven identified MGFs are bright at Earth, additional weaker events likely remain unidentified in archival data. We conducted a search of the Fermi Gamma-ray Burst Monitor database for candidate extragalactic MGFs and, when possible, collected localization data from the Interplanetary Network (IPN) satellites. Our search yielded one convincing event, GRB 180128A. IPN localizes this burst within NGC 253, commonly known as the Sculptor Galaxy. The event is the second MGF in modern astronomy to be associated with this galaxy and the first time two bursts have been associated with a single galaxy outside our own. Here we detail the archival search criteria that uncovered this event and its spectral and temporal properties, which are consistent with expectations for a MGF. We also discuss the theoretical implications and finer burst structures resolved from various binning methods. Our analysis provides observational evidence of an eighth identified MGF.

Trigg, Aaron C. (ORCID:000900068598728X)↗

DOE OSTI2022

Spectral dispersion of the linewidth enhancement factor and four wave mixing conversion efficiency of an InAs/GaAs multimode quantum dot laser

The spectral dependence of the linewidth enhancement factor (αH-factor) of a multimode InAs/GaAs quantum dot laser is analyzed. Amplified spontaneous and high-frequency modulation methods are used to experimentally retrieve the αH-factor of each longitudinal mode below and above the threshold. A dispersion of the αH-factor is unlocked across the entire optical spectrum, which is further illustrated in the context of four wave mixing experiments. The results show that the induced conversion efficiency is increased at lasing wavelengths where the linewidth enhancement is lower. These results highlight the importance of carefully monitoring the linewidth enhancement factor in quantum dot lasers especially for frequency combs and mode-locking applications in future optical communication systems.

Ding, Shihao (ORCID:0000000346416944)↗

DOE OSTI2022

Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates

A chiral analog of transient absorption spectroscopy, transient circular dichroism (TCD) spectroscopy is an emerging time-resolved method. Both spectroscopic methods can probe the electronic transitions of a sample, and TCD is additionally sensitive to the dynamic aspects of chirality, such as those induced by molecular excitons. Here, we develop a theoretical description of TCD for electronic multi-level models in which the pump pulse is linearly polarized and probe pulse is alternately left- and right-circularly polarized. We derive effective response functions analogous to those often used to describe other four-wave mixing methods and then simulate and analyze TCD spectra for three representative multi-level electronic model systems. We elaborate on the presence and detection of the spectral signatures of electronic coherences.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Deciphering decomposition pathways of high explosives with cryogenic X-ray Raman spectroscopy

We employed cryogenic X-ray Raman spectroscopy to investigate the early-stage decomposition of the high explosive molecule hexanitrohexaazaisowurtzitane (CL-20). By systematically varying the radiation dose under cryogenic conditions, we induced the decomposition of the molecule using ionizing radiation and observed the evolution of spectral features at the carbon, nitrogen, and oxygen K edges. Through extensive first-principles calculations, we identified key intermediates in the early stages of the decomposition process, resulting from C–C and C–N bond cleavage which leads to the opening of the internal cage structure. A detailed analysis of spectral trends and fingerprints provided evidence supporting N–NO 2 homolytic cleavage as the primary initial decomposition pathway. The combination of advanced core-level spectroscopy methods and state-of-the-art theoretical calculations enabled a comprehensive characterization of the molecular changes induced by controlled radiation dose exposures. In conclusion, our findings establish a benchmark for understanding the decomposition chemistry of high-explosive materials, offering important insights into their stability and reactivity under extreme conditions.

X-ray Raman spectroscopy↗

DOE OSTI2026

Characterization of core neutrals using passive measurements of the D α spectrum near the X -point in the DIII-D tokamak

New spectroscopic measurements of deuterium Balmer-α emission are used to infer the spatial distribution of neutral particles near the X-point in a diverted high confinement mode plasma. The charge exchange neutral spectroscopy (CENS) diagnostic—recently installed on the DIII-D tokamak—uses 15 lines of sight extending from the edge of the confined region (ρ ≈ 0.7) to the X-point in lower single-null plasmas. Each CENS line of sight is spectrally resolved around the deuterium Balmer-α wavelength (6561 Å) to measure the Doppler shift, line broadening, and intensity of Dα emission. Thermal line broadening is used to identify emission from neutrals undergoing charge-exchange (CX) with high temperature ions in the confined plasma. This spectral information allows a more accurate determination of the neutral density deeper inside the confined plasma compared to traditional filter-based diagnostics. We present two methods of analyzing CENS measurements: (1) fitting the spectrum from each view-chord separately, and (2) a tomographic method for inverting the neutral density over a 2D region of space using all CENS views collectively. The neutral density profile is found to decay exponentially in the radial direction with two scale-lengths. In the pedestal region the neutral density decays at a rate approximately equal to the local mean-free-path for CX collisions, $L_{n_\mathrm{D0}}\approx \lambda_\text{CX}$. Further inside the plasma the neutral density decays at a rate equal to the mean-free-path for ionization, $L_{n_\mathrm{D0}}\approx \lambda_\text{inz.}$. The separatrix $n_\mathrm{D0}$ value is found to be approximately $2\times10^{15}$ m−3. Based on results from the 2D inversion, the density of neutrals is found to increase along the separatrix approaching the X-point by a factor of $\approx 5\times$ over the region covered by the CENS diagnostic.

X-point neutrals↗

DOE OSTI2022

Joint Determination of Reactor Antineutrino Spectra from U 235 and Pu 239 Fission by Daya Bay and PROSPECT

A joint determination of the reactor antineutrino spectra resulting from the fission of 235U and 239Pu has been carried out by the Daya Bay and PROSPECT collaborations. This Letter reports the level of consistency of 235U spectrum measurements from the two experiments and presents new results from a joint analysis of both data sets. The measurements are found to be consistent. The combined analysis reduces the degeneracy between the dominant 235U and 239Pu isotopes and improves the uncertainty of the 235U spectral shape to about 3%. The 235U and 239Pu antineutrino energy spectra are unfolded from the jointly deconvolved reactor spectra using the Wiener-SVD unfolding method, providing a data-based reference for other reactor antineutrino experiments and other applications. This is the first measurement of the 235U and 239Pu spectra based on the combination of experiments at low- and highly enriched uranium reactors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Single-particle scattering spectroscopy: fundamentals and applications

Metallic nanoparticles supporting a localized surface plasmon resonance have emerged as promising platforms for nanoscopic labels, sensors, and (photo-) catalysts. To use nanoparticles in these capacities, and to gain mechanistic insight into the reactivity of inherently heterogeneous nanoparticles, single-particle characterization approaches are needed. Single-particle scattering spectroscopy has become an important, highly sensitive tool for localizing single plasmonic nanoparticles and studying their optical properties, local environment, and reactivity. In this review, we discuss approaches taken for collecting the scattered light from single particles, their advantages and disadvantages, and present some recent applications. We introduce techniques for the excitation and detection of single-particle scattering such as high-angle dark-field excitation, total internal reflection dark-field excitation, scanning near-field microscopy, and interferometric scattering. We also describe methods to achieve polarization-resolved excitation and detection. We then discuss different approaches for scanning, ratiometric, snapshot, and interferometric hyperspectral imaging techniques used to extract spectral information. Finally, we provide a brief overview of specialized setups for in situ measurements of nanoparticles in liquid systems and setups coupled to scanning tip microscopes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

NMR Spectroscopy for Protein Higher Order Structure Similarity Assessment in Formulated Drug Products

Peptide and protein drug molecules fold into higher order structures (HOS) in formulation and these folded structures are often critical for drug efficacy and safety. Generic or biosimilar drug products (DPs) need to show similar HOS to the reference product. The solution NMR spectroscopy is a non-invasive, chemically and structurally specific analytical method that is ideal for characterizing protein therapeutics in formulation. However, only limited NMR studies have been performed directly on marketed DPs and questions remain on how to quantitively define similarity. Here, NMR spectra were collected on marketed peptide and protein DPs, including calcitonin-salmon, liraglutide, teriparatide, exenatide, insulin glargine and rituximab. The 1D 1 H spectral pattern readily revealed protein HOS heterogeneity, exchange and oligomerization in the different formulations. Principal component analysis (PCA) applied to two rituximab DPs showed consistent results with the previously demonstrated similarity metrics of Mahalanobis distance (D M ) of 3.3. The 2D 1 H- 13 C HSQC spectral comparison of insulin glargine DPs provided similarity metrics for chemical shift difference (Δδ) and methyl peak profile, i.e., 4 ppb for 1 H, 15 ppb for 13 C and 98% peaks with equivalent peak height. Finally, 2D 1 H- 15 N sofast HMQC was demonstrated as a sensitive method for comparison of small protein HOS. The application of NMR procedures and chemometric analysis on therapeutic proteins offer quantitative similarity assessments of DPs with practically achievable similarity metrics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Interaction-enhanced nesting in spin-fermion and Fermi-Hubbard models

The spin-fermion (SF) model postulates that the dominant coupling between low-energy fermions in near critical metals is mediated by collective spin fluctuations (paramagnons) peaked at the Néel wave vector, Q N , connecting hot spots on opposite sides of the Fermi surface. It has been argued that strong correlations at hot spots lead to a Fermi surface deformation (FSD) featuring flat regions and increased nesting. This conjecture was confirmed in the perturbative self-consistent calculations when the paramagnon propagator dependence on momentum deviation from Q N is given by χ − 1 ∝ | Δ q | . Using diagrammatic Monte Carlo (diagMC) technique we show that such a dependence holds only at temperatures orders of magnitude smaller than any other energy scale in the problem, indicating that a different mechanism may be at play. Instead, we find that a χ − 1 ∝ | Δ q | 2 dependence yields a robust finite- T scenario for achieving FSD. To link phenomenological and microscopic descriptions, we applied the connected determinant diagMC method to the ( t − t ′ ) Hubbard model and found that at large U / t > 5.5 before the formation of electron and hole pockets (i) the FSD defined as a maximum of the spectral function is not very pronounced; instead, it is the lines of zeros of the renormalized dispersion relation that deforms toward nesting, and (ii) the static spin susceptibility is well described by χ − 1 ∝ | Δ q | 2 . Flat FS regions yield a nontrivial scenario for realizing a non-Fermi liquid state. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Uncertainty quantification of the virial black hole mass with conformal prediction

Precise measurements of the black hole mass are essential to gain insight on the black hole and host galaxy co-evolution. A direct measure of the black hole mass is often restricted to nearest galaxies and instead, an indirect method using the single-epoch virial black hole mass estimation is used for objects at high redshifts. However, this method is subjected to biases and uncertainties as it is reliant on the scaling relation from a small sample of local active galactic nuclei. In this study, we propose the application of conformalized quantile regression (CQR) to quantify the uncertainties of the black hole predictions in a machine learning setting. We compare CQR with various prediction interval techniques and demonstrated that CQR can provide a more useful prediction interval indicator. In contrast to baseline approaches for prediction interval estimation, we show that the CQR method provides prediction intervals that adjust to the black hole mass and its related properties. That is it yields a tighter constraint on the prediction interval (hence more certain) for a larger black hole mass, and accordingly, bright and broad spectral line width source. Using a combination of neural network model and CQR framework, the recovered virial black hole mass predictions and uncertainties are comparable to those measured from the Sloan Digital Sky Survey. The code is publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Disentangling x-ray dichroism and birefringence via high-purity polarimetry

High-brilliance synchrotron radiation sources have opened new avenues for x-ray polarization analysis that go far beyond conventional polarimetry in the optical domain. With linear x-ray polarizers in a crossed setting, polarization extinction ratios down to 10 -10 can be achieved. This renders the method sensitive to probe the tiniest optical anisotropies that would occur, for example, in strong-field quantum electrodynamics due to vacuum birefringence and dichroism. Here we show that high-purity polarimetry can be employed to reveal electronic anisotropies in condensed matter systems with utmost sensitivity and spectral resolution. Taking CuO and La 2 CuO 4 as benchmark systems, we present a full characterization of the polarization changes across the Cu K-absorption edge and their separation into dichroic and birefringent contributions. At diffraction-limited synchrotron radiation sources and x-ray lasers, where polarization extinction ratios of 10 -12 can be achieved, our method has the potential to assess birefringence and dichroism of the quantum vacuum in extreme electromagnetic fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Shaping dark photon spectral distortions

The cosmic microwave background (CMB) spectrum is an extraordinary tool for exploring physics beyond the Standard Model. The exquisite precision of its measurement makes it particularly sensitive to small effects caused by hidden sector interactions. In particular, CMB spectral distortions can unveil the existence of dark photons which are kinetically coupled to the standard photon. In this work, we use the COBE-FIRAS dataset to derive accurate and robust limits on photon-to-dark-photon oscillations for a large range of dark photon masses, from 10$^{−10}$ to 10$^{−4}$ eV. We consider in detail the redshift dependence of the bounds, computing CMB distortions due to photon injection/removal using a Green’s function method. Our treatment improves on previous results, which had set limits studying energy injection/removal into baryons rather than photon injection/removal, or ignoring the redshift evolution of distortions. The difference between our treatment and previous ones is particularly noticeable in the predicted spectral shape of the distortions, a smoking gun signature for photon-to-dark-photon oscillations. The characterization of the spectral shape is crucial for future CMB missions, which could improve the present sensitivity by orders of magnitude, exploring regions of the dark photon parameter space that are otherwise difficult to access [inline-graphic not available: see fulltext].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Exact WKB and the quantum Seiberg-Witten curve for 4d $N$ = 2 pure SU(3) Yang-Mills. Abelianization

We investigate the exact WKB method for the quantum Seiberg-Witten curve of 4d N = 2 pure SU(3) Yang-Mills in the language of abelianization. The relevant differential equation is a third-order equation on $\mathbb{CP}^1$ with two irregular singularities. We employ the exact WKB method to study the solutions to such a third-order equation and the associated Stokes phenomena. We also investigate the exact quantization condition for a certain spectral problem. Moreover, exact WKB analysis leads us to consider new Darboux coordinates on a moduli space of flat SL(3,$\mathbb{C}$)-connections. In particular, in the weak coupling region we encounter coordinates of the higher length-twist type generalizing Fenchel-Nielsen coordinates. The Darboux coordinates are conjectured to admit asymptotic expansions given by the formal quantum periods series and we perform numerical analysis supporting this conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Multiply-excited states and their contribution to opacity in CO 2 laser-driven tin-plasma conditions

A recent study (2020 Nat. Commun. 11 2334) has found that transitions between multiply-excited configurations in open 4d-subshell tin ions are the dominant contributors to intense EUV emission from dense, Nd:YAG-driven (laser wavelength λ = 1.064 μm) tin plasmas. In the present study, we employ the Los Alamos Atomic code to investigate the spectral contribution from these transitions under industrially-relevant, CO 2 laser-driven (λ = 10.6 μm) tin plasma conditions. First, we employ Busquet's ionisation temperature method to match the average charge state < Z > of a non-local-thermodynamic equilibrium (non-LTE) plasma with an LTE one. This is done by varying the temperature of the LTE calculations until a so-called ionisation temperature T Z is established. Importantly, this approach generates LTE-computed configuration populations in excellent agreement with the non-LTE populations. A corollary of this observation is that the non-LTE populations are well-described by Boltzmann-type exponential distributions having effective temperatures T eff ≈ T Z . In the second part of this work, we perform extensive level-resolved LTE opacity calculations at T Z . It is found that 66% of the opacity in the industrially-relevant 2% bandwidth centred at 13.5 nm arises from transitions between multiply-excited states. These results reinforce the need for the consideration of complex, multiply-excited states in modelling the radiative properties of laser-driven plasma sources of EUV light.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Variations of the physical parameters of the blazar Mrk 421 based on analysis of the spectral energy distributions

Abstract We report on the variations of the physical parameters of the jet observed in the blazar Mrk 421, and discuss the origin of X-ray flares in the jet, based on analysis of several spectral energy distributions (SEDs). The SEDs are modeled using the one-zone synchrotron self-Compton model, its parameters determined using a Markov chain Monte Carlo method. The lack of data at TeV energies means many of the parameters cannot be uniquely determined and are correlated. These are studied in detail. We find that the optimal solution can be uniquely determined only when we apply a constraint to one of four parameters: the magnetic field (B), the Doppler factor, the size of the emitting region, and the normalization factor of the electron energy distribution. We used 31 sets of SEDs from 2009 to 2014 with optical–UV data observed with UVOT/Swift and the Kanata telescope, X-ray data with XRT/Swift, and γ-ray data with the Fermi Large Area Telescope. The result of our SED analysis suggests that, in the X-ray faint state, the emission occurs in a relatively small area (∼1016 cm) with a relatively strong magnetic field (B ∼ 10−1 G). The X-ray bright state shows a tendency opposite to that of the faint state, that is, a large emitting area (∼1018 cm), probably downstream of the jet, and a weak magnetic field (B ∼ 10−3 G). The high X-ray flux was due to an increase in the maximum energy of electrons. On the other hand, the presence of two kinds of emitting areas implies that the one-zone model is unsuitable for reproducing at least part of the observed SEDs.

Yamada, Yurika↗