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DOE OSTI2022

Synthesis and Characterization of Magnesium Vanadates as Potential Magnesium‐Ion Cathode Materials through an Ab Initio Guided Carbothermal Reduction Approach**

Abstract Many technologically relevant materials for advanced energy storage and catalysis feature reduced transition‐metal (TM) oxides that are often nontrivial to prepare because of the need to control the reducing nature of the atmosphere in which they are synthesized. Herein, we show that an ab initio predictive synthesis strategy can be used to produce multi‐gram‐scale products of various MgV x O y ‐type phases (δ‐MgV 2 O 5 , spinel MgV 2 O 4 , and MgVO 3 ) containing V 3+ or V 4+ relevant for Mg‐ion battery cathodes. Characterization of these phases using 25 Mg solid‐state NMR spectroscopy illustrates the potential of 25 Mg NMR for studying reversible magnesiation and local charge distributions. Rotor‐assisted population transfer (RAPT) is used as a much‐needed signal‐to‐noise enhancement technique. The ab initio guided synthesis method is seen as a step forward towards a predictive synthesis strategy for targeting specific complex TM oxides with variable oxidation states of technological importance.

Lee, Jeongjae↗

DOE OSTI2024

Designing ITER motional Stark effect line shift (MSE-LS) spectrometers

As a part of ITER beam aided diagnostics, the design of Motional Stark Effect (MSE) diagnostic observing the emission from the Balmer-α line is underway. The physics of Stark splitting shows that the Stark manifold is polarization dependent, and the energy splitting results in a line shift proportional to the electric field. Due to the challenges of maintaining the calibration of the plasma facing mirrors in ITER, the conventional MSE polarimetry measurement technique is replaced with a spectral approach that is deemed more favorable in the ITER environment. The MSE line shift (LS) diagnostic is designed to quantify the Lorentz electric field magnitude by measuring the Stark manifold using visible spectroscopy. In the presence of large magnetic fields and high energy heating beams of 1 MeV, the expected Stark splitting is much larger than in typical devices. The MSE-LS design has unique challenges requiring careful consideration and modeling of its viewing geometry and photon budget. The MSE-LS approach on ITER is promising but has stringent demands on the allowable errors for the statistical and systematic fitting uncertainties. In this study, a full system model and numerical simulations of data for each sightline are completed. For a range of optical transmission fractions, photon noise analysis is conducted to determine the statistical uncertainties. This provides guidance on the spectrometer throughput, dispersion at the detector, optics, and other design choices. A conceptual design of a high throughput spectrometer with a volume phase transmission grating is presented.

Instruments & Instrumentation↗

DOE OSTI2022

Imaging the crust and uppermost mantle structure of Portugal (West Iberia) with seismic ambient noise

SUMMARY We present a new high-resolution 3-D shear wave velocity (Vs) model of the crust and uppermost mantle beneath Portugal, inferred from ambient seismic noise tomography. We use broad-band seismic data from a dense temporary deployment covering the entire Portuguese mainland between 2010 and 2012 in the scope of the WILAS project. Vertical component data are processed using phase correlation and phase weighted stack to obtain empirical Green functions (EGFs) for 2016 station pairs. Further, we use a random sampling and subset stacking strategy to measure robust Rayleigh-wave group velocities in the period range 7–30 s and associated uncertainties. The tomographic inversion is performed in two steps: First, we determine group-velocity lateral variations for each period. Next, we invert them at each grid point using a new trans-dimensional inversion scheme to obtain the 3-D shear wave velocity model. The final 3-D model extends from the upper crust (5 km) down to the uppermost mantle (60 km) and has a lateral resolution of ∼50 km. In the upper and middle crusts, the Vs anomaly pattern matches the tectonic units of the Variscan Massif and Alpine basins. The transition between the Lusitanian Basin and the Ossa Morena Zone is marked by a contrast between moderate- and high-velocity anomalies, in addition to two arched earthquake lineations. Some faults, namely, the Manteigas–Vilariça–Bragança fault and the Porto–Tomar–Ferreira do Alentejo fault, have a clear signature from the upper crust down to the uppermost mantle (60 km). Our 3-D shear wave velocity model offers new insights into the continuation of the main tectonic units at depth and contributes to better understanding the seismicity of Portugal.

Silveira, Graça (ORCID:0000000221102554)↗

DOE OSTI2020

Spin magnetometry as a probe of stripe superconductivity in twisted bilayer graphene

The discovery of alternating superconducting and insulating ground states in magic angle graphene has suggested an intriguing analogy with cuprate high-T c materials. In this paper we argue that the network states of small angle twisted bilayer graphene (TBG) afford a further perspective on the cuprates by emulating their stripe-ordered phases, as in La 1.875 Ba 0.125 CuO 4 . We show that the spin and valley quantum numbers of stripes in TBG graphene fractionalize, developing characteristic signatures in the tunneling density of states and the magnetic noise spectrum of impurity spins. By examining the coupling between the charge rivers we determine the superconducting transition temperature. Our study suggests that twisted bilayer graphene can be used for a controlled emulation of stripe superconductivity and quantum sensing experiments of emergent anyonic excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Mutual information bounded by Fisher information

We derive a general upper bound to mutual information in terms of the Fisher information. The bound may be further used to derive a lower bound for the Bayesian quadratic cost. These two provide alternatives to other inequalities in the literature (e.g., the van Trees inequality) that are useful also for cases where the latter ones give trivial bounds. We then generalize them to the quantum case, where they bound the Holevo information in terms of the quantum Fisher information. We illustrate the usefulness of our bounds with a case study in quantum phase estimation. Here, they allow us to adapt to mutual information (useful for global strategies where the prior plays an important role), the known and highly nontrivial bounds for the Fisher information in the presence of noise. The results are also useful in the context of quantum communication, both for continuous and discrete alphabets. Published by the American Physical Society 2025

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Estimating Explosion Yields Using Moment Tensor Solutions and Seismic Moment

We report seismic moment, a measurable and well-understood quantity of seismic sources, is used to estimate the yield of explosions. Application of such a method in the past, as in the manner of m b -derived yields, has been complicated by the effect of variations in the explosion working point, depth, and secondary source effects (such as spalling and tectonic release) on the observed moment. We start using the full (six-element) moment tensor solution, which can capture the relevant source physics and, at least in theory, better isolate the primary explosion source. The moment-to-yield ratio is then estimated using an explosion source model which, provided with emplacement conditions, can relate the two parameters. We discuss the major sources of uncertainty associated with the method, and calibrate it with chemical and nuclear explosions at the Nevada National Security Site. We then apply the method to published moment tensor solutions for the six declared North Korean nuclear explosions that occurred between 2006 and 2017. The results are mostly consistent with other yield estimates made using a variety of high-frequency methods. This technique is a new approach to estimating explosive yield and simple to implement, as much of the complexity is captured by the source models.

58 GEOSCIENCES↗

DOE OSTI2024

Dark Matter Reconstruction in LBAI Experiments with Imperfect Data

Long-baseline atom interferometer (LBAI) experiments offer unprecedented sensitivity to ultralight scalar dark matter (DM) [1], however reconstruction of a putative DM signal with traditional frequency-domain analysis requires ``perfect data (i.e., regularly-sampled with no missing samples). In a real LBAI experiment, there will undoubtedly be imperfections in the data leading to downtime. This downtime can arise from operational considerations (e.g., maintenance), the operational environment (motion of people and animals [2] or elevators), and robustness of the experimental apparatus (e.g., bad atom launches). In this work, we investigate the impact of various downtime models on the overall DM sensitivity of such an experiment. We compare the sensitivity for each downtime model as determined by a ``compound FFT analysis to a baseline no-downtime case. We also show how much sensitivity can be regained by moving to a Lomb-Scargle frequency analysis, as in [2]. Furthermore, we demonstrate reconstruction of the DM wave s phase as well as its frequency. [1] D. Antypas, et al, ``New Horizons: Scalar and Vector Ultralight Dark Matter (2022). arXiv:2203.14915 [2] J. Carlton and C. McCabe, ``From RATs to riches: mitigating anthropogenic and synanthropic noise in atom interferometer searches for ultra-light dark matter (2023). arXiv:2308.101731

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Data-Efficient Methods for Determining Flory–Huggins χ Parameters in Multicomponent Polymer Formulations

Polymer formulations are essential in diverse applications including personal care products, coatings, paints, adhesives, and plastic materials. Designing these formulations requires navigating large, complex design spaces, where phase and self-assembly behavior critically impact performance. The Flory–Huggins χ parameter, which quantifies segmental miscibility, is widely used to parametrize the excess free energy of mixing in formulation models. In this work, we introduce two data-efficient, top-down methods for estimating χ parameters using the Random Phase Approximation (RPA): (i) Boundary Nonlinear Regression (Boundary-NLR), which fits theoretical spinodal boundaries to experimental phase boundaries, and (ii) Surrogate Model Inverse Parameter Estimation (SMIPE), which uses a Gaussian Process Classifier to fit sparse phase maps via a surrogate model. Both methods allow rapid parametrization of polymer field-theoretic models without the need for additional experiments. We evaluate these approaches on data sets involving polymer–solvent–nonsolvent ternary mixtures and block copolymer–solvent systems, demonstrating their robustness to experimental noise and their relevance for real-world formulation design.

copolymers↗

DOE OSTI2020

First results on ProtoDUNE-SP liquid argon time projection chamber performance from a beam test at the CERN Neutrino Platform

The ProtoDUNE-SP detector is a single-phase liquid argon time projection chamber with an active volume of 7.2× 6.1× 7.0 m3. It is installed at the CERN Neutrino Platform in a specially-constructed beam that delivers charged pions, kaons, protons, muons and electrons with momenta in the range 0.3 GeV/c to 7 GeV/c. Beam line instrumentation provides accurate momentum measurements and particle identification. The ProtoDUNE-SP detector is a prototype for the first far detector module of the Deep Underground Neutrino Experiment, and it incorporates full-size components as designed for that module. This paper describes the beam line, the time projection chamber, the photon detectors, the cosmic-ray tagger, the signal processing and particle reconstruction. It presents the first results on ProtoDUNE-SP's performance, including noise and gain measurements, dE/dx calibration for muons, protons, pions and electrons, drift electron lifetime measurements, and photon detector noise, signal sensitivity and time resolution measurements. The measured values meet or exceed the specifications for the DUNE far detector, in several cases by large margins. ProtoDUNE-SP's successful operation starting in 2018 and its production of large samples of high-quality data demonstrate the effectiveness of the single-phase far detector design.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

JGI-Trichoderma v1.0

There is a series of Python and bash scripts to parse genomics datasets used to evaluate the coevolution of gene families and the feature importance of gene families using an SVM classifier. - Cover analysis: takes a list of single-copy genes in a set of genomes, aligns and builds the gene trees to determine if two gene families have a signature of covariation with one another. It parses the files to run phykit cover script described here: https://jlsteenwyk.com/PhyKIT/usage/index.html - SVM-classifier: This Python script is an SVM-based genomic classifier designed for biological data analysis. It combines machine learning with feature selection to identify important genomic markers and classify biological samples. Core Functionality: The script uses Support Vector Machines from scikit-learn to classify genomic data, incorporating SelectKBest for automated feature selection and leave-one-out cross-validation for performance assessment. It operates in multiple modes: feature ranking, optimal combination discovery, and sample prediction. Primary Applications: Genomic sample classification and biomarker discovery Feature importance analysis in high-dimensional biological datasets Prediction of sample categories based on genomic profiles Research applications requiring robust classification of biological data Key Advantages: High-dimensional handling: SVMs excel with genomic data's typical high feature-to-sample ratios Integrated feature selection: Reduces noise and computational overhead while identifying key markers Probability estimation: Provides confidence scores essential for biological interpretation Validation robustness: Leave-one-out cross-validation ensures reliable performance metrics Operational flexibility: Multiple analysis modes support different research phases from exploration to prediction

Stecca Steindorff, Andrei [Lawrence Berkeley Natio↗

DOE OSTI2020

Analytic fits to atom-in-jellium shear modulus predictions

Fits to AJ shear modulus calculations from ρ0 to the limit of the corresponding AJ EOS table (usually 1000 ρ0), adjusted to reproduce STP shear modulus where possible. Fitting minimized the fractional difference, so low-pressure points would be reproduced accurately despite the wide-ranging tabulation. AJ calculations were at T=0. Isochoric variation G(T) has been small for all cases spot-tested so far, and may have either sign. The fitted equation usually matches the AJ data to within a few percent. Between numerical noise in the AJ calculation and probably-physical structure not captured by the equation, the deviation could be up to 20% in some places in most models, and 30% in a few. AJ does not capture structural phase transitions or phases stabilized by directional bonds, where the shear modulus may vary by a greater amount. Where possible, STP ρ,G were used as parameters, and low pressure AJ points were de-weighted or removed if necessary. Otherwise, such as where AJ fails to capture solid phases with a significantly different shear modulus, the AJ data were fitted as far down in pressure as possible, G0 was also fitted if necessary, and ρ0 was also adjusted if needed to keep G0>0. The resulting models are not intended for use at low pressure, though some are probably adequate for practical purposes

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structure of the Ecuadorian Upper Plate From a Joint Seismic‐Gravity Inversion

The Ecuadorian portion of the South American subduction zone presents an interesting case study in the structure and complex evolution of an upper plate. There are outstanding questions about its tectonic history, composition, and magmatic processes. While previous studies have employed ambient noise tomography to image the Ecuadorian upper plate, surface wave inversions alone often lack sensitivity at relevant shallow depths. This limitation can be overcome with an independent, complementary data set, such as gravity. We have jointly inverted Rayleigh wave phase velocities and Bouguer gravity anomalies to provide a more detailed seismic velocity model of the Ecuadorian upper plate. Our joint inversion has yielded several key improvements from previous models. First, we observe much shallower slow velocities beneath major basins (the Manabí, Progreso, and Gulf of Guayaquil), better aligning with expected basin structure. Second, we identify a high-velocity block beneath the entire forearc, corresponding to the Piñon Terrane, with velocities suggesting the presence of ultramafic material. Third, we highlight a new narrow swath of slow velocities beneath the Ecuadorian Andes, which closely follows the active volcanoes along the Eastern Cordillera. The extent of these slow velocities coincides with the termination of active arc volcanism and the predicted location of the subducted Carnegie Ridge. The predicted compositions for the mid to lower crust in the region preclude a purely compositional explanation for these velocities, suggesting that some level of partial melt is necessary.

Birkey, Andrew [Univ. of Delaware, Newark, DE (Uni↗

DOE OSTI2022

Vulnerability of a VOC-Based Inverter Due to Noise Injection and Its Mitigation

Even though virtual oscillator control (VOC)-based inverters do not communicate with each other, they need to make local measurements for control. The impact of tampering with these measured or sensed signals on the performance of a VOC-based inverter and synchronization of multiple such inverters is an important but open-ended issue. As such, this letter explores the impact of intentional side-channel noise intrusion (SNI) on the synchronization of VOC-based communication-free self-synchronizing inverters (CFSIs). Two different scenarios are investigated via experimental and analytical studies using a half-bridge neutral point clamped (NPC) single-phase CFSI. Furthermore, they address the impact of SNI on the ability of a CFSI to ensure a stable 60-Hz limit cycle and on the parallel operation of two such CFSIs to ensure synchronism to a common 60-Hz load frequency.

42 ENGINEERING↗

DOE OSTI2025

Enhanced MPM framework with multipatch isogeometric analysis for geotechnical applications

Achieving stable stress solutions at large strains using the Material Point Method (MPM) is challenging due to the accumulation of errors associated with geometry discretization, cell-crossing noise, and volumetric locking. Several simplified attempts exist in the literature to mitigate these errors, including higher-order frameworks. However, the stability of the MPM solution in such frameworks has been limited to simple geometries and the single-phase formulation (i.e., neglecting pore fluid). Although never explored, multipatch isogeometric analysis offers desirable qualities to simulate complex geometries while mitigating errors in the MPM. The degree of required high-order spatial integration has also never been investigated to infer a minimum limit for the stability of the stress solution in MPM. This paper presents a general-purpose numerical framework for simulating stable stresses in porous media, capturing both near incompressibility and multiphase interactions. First, the numerical framework is presented considering Non-Uniform Rational B-splines (NURBS) to perform isogeometric analysis (IGA) in MPM. Additionally, a volumetric strain smoothing algorithm is used to alleviate errors associated with volumetric locking. Second, the manifestation of cell-crossing errors is assessed via a series of problems with orders ranging from linear to cubic interpolation functions. Third, the use of NURBS is investigated and verified for problems with circular geometries. Finally, multipatch analysis is deployed to simulate plane strain and 3D penetration in soils, considering nearly incompressible elastoplastic (total stress) analysis and fully-coupled hydro-mechanical (effective stress) analysis. The stability of the solution is also analyzed for different constitutive models. From the results, it can be concluded that the framework using cubic interpolation functions with strain smoothing is the most convenient, presenting stable stress solutions for a broad range of multiphase geotechnical applications.

58 GEOSCIENCES↗

DOE OSTI2026

Counting topological interface modes using simplicial characteristic classes

A computational approach for predicting the number of topological interface modes (TIMs) in hermitian systems using the spectral flow—monopole correspondence is presented. The number of TIMs is determined by calculating the Chern number of a complex line bundle of local polarisation vectors over a phase space sphere surrounding a Weyl point. The Chern number is computed by constructing the simplicial first Chern class of a discrete vector bundle on a simplicial mesh. This approach is gauge invariant, derivative free, structure preserving, and robust to noise. The algorithm is shown to reproduce the expected number of TIMs for the case of equatorial fluid waves and the topological Langmuir cyclotron wave. The possibility of using this algorithm to analyse experimental measurements of bulk wave polarisations and predict the associated number of TIMs is explored in a synthetic example.

discrete vector bundles↗

DOE OSTI2024

EPCAPE-PT-LANL Measurements: Photoacoustic Extinctometer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Photoacoustic Extinctiometer at 870 nm (Droplet Measurement Technology) Header: - AbsorptionNoise_870nm[1/Mm]: Noise level associated with the absorption measurement at 870 nm, expressed in inverse megameters (Mm⁻¹). - Absorption_870nm[1/Mm]: Absorption coefficient of aerosols measured at 870 nm, expressed in inverse megameters (Mm⁻¹). - Extinction_870nm[1/Mm]: Extinction coefficient of aerosols measured at 870 nm, expressing the sum of scattering and absorption by aerosols, in inverse megameters (Mm⁻¹). - Scattering_870nm[1/Mm]: Scattering coefficient of aerosols measured at 870 nm, expressed in inverse megameters (Mm⁻¹). - BackgroundAbsorption_870nm[1/Mm]: Background absorption measurement at 870 nm, used to correct the primary absorption data, expressed in inverse megameters (Mm⁻¹). - BackgroundScattering_870nm[1/Mm]: Background scattering measurement at 870 nm, used to correct the primary scattering data, expressed in inverse megameters (Mm⁻¹). - Temperature[C]: The ambient temperature at the time of the measurement, expressed in degrees Celsius. - RelativeHumidity[%]: The relative humidity at the time of the measurement, expressed as a percentage. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Many-Body Physics in the NISQ Era: Quantum Programming a Discrete Time Crystal

Recent progress in the realm of noisy intermediate-scale quantum (NISQ) devices represents an exciting opportunity for many-body physics by introducing new laboratory platforms with unprecedented control and measurement capabilities. We explore the implications of NISQ platforms for many-body physics in a practical sense: we ask which physical phenomena, in the domain of quantum statistical mechanics, they may realize more readily than traditional experimental platforms. While a universal quantum computer can simulate any system, the eponymous noise inherent to NISQ devices practically favors certain simulation tasks over others in the near term. As a particularly well-suited target, we identify discrete time crystals (DTCs), novel nonequilibrium states of matter that break time translation symmetry. These can only be realized in the intrinsically out-of-equilibrium setting of periodically driven quantum systems stabilized by disorder-induced many-body localization. While promising precursors of the DTC have been observed across a variety of experimental platforms—ranging from trapped ions to nitrogen-vacancy centers to NMR crystals—none have all the necessary ingredients for realizing a fully fledged incarnation of this phase, and for detecting its signature long-range spatiotemporal order. We show that a new generation of quantum simulators can be programmed to realize the DTC phase and to experimentally detect its dynamical properties, a task requiring extensive capabilities for programmability, initialization, and readout. Specifically, the architecture of Google’s Sycamore processor is a remarkably close match for the task at hand. We also discuss the effects of environmental decoherence, and how they can be distinguished from ‘internal’ decoherence coming from closed-system thermalization dynamics. Already with existing technology and noise levels, we find that DTC spatiotemporal order would be observable over hundreds of periods, with parametric improvements to come as the hardware advances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Vortical interactions in turbulent thermoacoustic systems

This study examines the dynamics of vortical interactions and their implications for mitigating thermoacoustic instability in a turbulent combustor. The regions of intense vortical interactions are identified as vortical communities in the network space of weighted directed vortical networks constructed from two-dimensional experimental velocity data. One can expect vortical interactions in the combustor to be strongest near the moment of vortex shedding, as the shed vortices gradually weaken due to dissipation while convecting downstream. However, we show that, during the state of thermoacoustic instability, there is a non-trivial consistent phase lag of approximately 52° between the shedding of the coherent structures from the backward-facing step and the time instant when the vortical interactions attain their local maximum value. We explain this phase lag by investigating the correlation between acoustic pressure fluctuations, spatio-temporal dynamics of coherent structures and vortical interactions in the reaction field of the combustor. We also show the aperiodic variation of vortical interactions during the states of combustion noise and aperiodic epochs of intermittency. Furthermore, the spatio-temporal evolution of pairs of vortical communities with the maximum inter-community interactions provides insight into explaining the critical regions detected in the reaction field during the states of intermittency and thermoacoustic instability, also identified in previous studies. As a result, we further show that the most efficient suppression of thermoacoustic instability via air microjet injection is achieved when steady air jets are introduced to disrupt the maximum inter-community interactions present during the state of thermoacoustic instability.

Sahay, Ankit [Indian Institute of Technology Madra↗