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

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Frequency Shift and $Q$ of Disordered Superconducting RF Cavities

Niobium superconducting radio-frequency (SRF) cavities for high-energy accelerator applications have been greatly improved in terms of the quality factor $Q$ by techniques such as Nitrogen doping. However, the mechanisms leading to improvement in $Q$ are still not fully understood. Quite recently the SRF group at Fermilab measured anomalies in the frequency shift of N-doped SRF Niobium cavities near the transition temperature. Here we report our theoretical analysis of these results based on the microscopic theory of superconductivity that incorporates anisotropy of the superconducting gap and inhomogeneous disorder in the screening region of the SRF cavities. We are able to account for frequency shift anomalies very close to $T_c$ on the order of fractions of 1 kHz. Our results for the frequency shift and Q are in good agreement with the experimental data reported for all four N-doped Nb SRF cavities by Bafia et al. We also compare our theory with an earlier report on a Nb sample measured at 60 GHz. In addition, we show that the quality factor calculated theoretically has a peak of upper convexity with the largest $Q$ at intermediate levels of disorder. For strong disorder, i.e. the dirty limit, pair breaking in the presence of disorder and screening currents limits the $Q$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Drought Shifts Sorghum Root Metabolite and Microbiome Profiles and Enriches for Pipecolic Acid

Plant-associated microbial communities shift in composition as a result of environmental perturbations, such as drought. It has been shown that Actinobacteria are enriched in plant roots and rhizospheres during drought stress. However, the correlations between microbiome dynamics and plant response to drought are poorly understood. Here we apply a combination of bacterial community composition analysis and plant metabolite profiling in Sorghum bicolor roots, rhizospheres, and soil during drought and drought recovery to investigate potential contributions of host metabolism to shifts in bacterial composition. Our results provide a detailed view of metabolic shifts across the plant root during drought and show that the response to rewatering differs between root and soil; additionally, we identify drought-responsive metabolites that are highly correlated with the observed changes in Actinobacteria abundance. Furthermore, we find that pipecolic acid is a drought-enriched metabolite in sorghum roots, and that exogenous application of pipecolic acid inhibits root growth. Finally, we show that this activity functions independent of the systemic acquired resistance pathway and has the potential to impact Actinobacterial taxa within the root microbiome.

165 RRNA↗
DOE OSTI2025

First-principles computations of the Stark shift of a defect-bound exciton: The case of the T center in silicon

The T center in silicon has recently drawn a lot of attention for its potential in quantum information science. The sensitivity of the zero-phonon line (ZPL) to electrical field was recently investigated by a combination of different experimental methods but there are still few first principles studies on the Stark shift of the T center. Dealing with the defect-bound exciton nature of the excited state is particularly challenging using density functional theory because of the large spatial delocalization associated with the wavefunction. Here, in this work, we tackle this issue by performing a convergence study over the supercell size. We obtain an exciton binding energy of 28.5 meV, in good agreement with experimental results. We then calculate the Stark shift through the dipole moment change of the ZPL transition of the T center using the modern theory of polarization formalism and find a modest linear coefficient of Δ⁢𝜇=0.79⁢D along X and Δ⁢𝜇=0.03⁢𝐷 along Y. We discuss our results in light of the recent experimental measurements of the Stark shift. Our analysis suggests that bound-exciton defects could be particularly sensitive to local field effect as a result of their large spatial extent.

color centers↗
DOE OSTI2020

First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift

Recently, first-principles calculations based on density functional theory have been widely used to predict the temperature-dependent infrared spectrum of polar materials, but the calculations are usually limited to the harmonic frequency (0 K) and three-phonon scattering damping for the zone-center infrared-active optical phonon modes, and fail to predict the high-temperature infrared optical properties of materials such as sapphire (α–Al 2 O 3 ), GaAs, TiO 2 , etc., due to the neglect of high-order phonon scattering damping and phonon frequency shift. In this work, we implemented first-principles calculations to predict the temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift. The temperature-dependent phonon damping by including three- and four-phonon scattering as well as the phonon frequency shift by including cubic and quartic anharmonicity and the thermal expansion effect are calculated based on anharmonic lattice dynamics method. The infrared dielectric function of α–Al 2 O 3 is parameterized, and then the temperature-dependent infrared optical reflectance is determined. We find that our predictions agree better with the experimental data than the previous density functional theory-based methods. Lastly, this work will help to effectively predict the thermal radiative properties of polar materials at elevated temperature, which is generally difficult to measure, and will enable predictive design of new materials for radiative applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Shift photovoltaic current and magnetically induced bulk photocurrent in piezoelectric sillenite crystals

Recently, it has been shown how shift and ballistic currents in piezoelectric sillenite crystals Bi 12 GeO 20 and Bi 12 SiO 20 can be separated experimentally under the assumption that the shift component of the circular current is small. However, it has been claimed that the shift and ballistic currents cannot be quantified by this method, due to the magnetophotovoltaic effect caused either by the change of the crystal's spatial symmetry in the magnetic field or by the breaking of time-reversal symmetry. Presently, we report observations of photovoltaic currents in Bi 12 SiO 20 , excited by linearly and circularly polarized light under weak external magnetic field, as well as measurements of the corresponding photo-Hall signals. Further, we demonstrate that the magnetophotovoltaic current constitutes a significant fraction of the measured current in the Hall direction for Bi 12 SiO 20 under specific experimental conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Mirror symmetry breaking and lateral stacking shifts in twisted trilayer graphene

Here, we construct a continuum model of twisted trilayer graphene using ab initio density-functional-theory calculations, and we apply it to address twisted trilayer electronic structure. Our model accounts for moiré variation in site energies, hopping between outside layers, and hopping within layers. We focus on the role of a mirror symmetry present in ABA graphene trilayers with a middle layer twist. The mirror symmetry is lost intentionally when a displacement field is applied between layers, and unintentionally when the top layer is shifted laterally relative to the bottom layer. We calculate two band-structure characteristics that are directly relevant to transport measurements, namely the Drude weight and the weak-field Hall conductivity. We relate them via the Hall density to assess the influence of the accidental lateral stacking shifts currently present in all experimental devices on electronic properties. Finally, we comment on the role of the possible importance of accidental lateral stacking shifts for superconductivity in twisted trilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in “stripes.” The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a “π phase shift.” Many of the spin-charge patterns, including the π phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. Here, we introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear π phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Lattice determination of 𝐼=0 and 2 𝜋⁢𝜋 scattering phase shifts with a physical pion mass

Phase shifts for 𝑠-wave 𝜋⁢𝜋 scattering in both the 𝐼 =0 and 𝐼 =2 channels are determined from a lattice QCD calculation performed on 741 gauge configurations obeying G-parity boundary conditions with a physical pion mass and lattice size of 32 3 ×64. These results support our recent 2021 study of direct 𝐶⁢𝑃 violation in 𝐾 → 𝜋⁢𝜋 decay, improving our earlier 2015 calculation. The phase shifts are determined for both stationary and moving 𝜋⁢𝜋 systems, at three (𝐼 = 0) and four (𝐼 = 2) different total momenta. We implement several 𝜋⁢𝜋 interpolating operators including a scalar bilinear “𝜎” operator and paired single-pion bilinear operators with the constituent pions carrying various relative momenta. Several techniques, including correlated fitting and a bootstrap determination of p-values have been used to refine the results and a comparison with the generalized eigenvalue problem method is given. A detailed systematic error analysis is performed which allows phase shift results to be presented at a fixed energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Precision measurements of EFT parameters and BAO peak shifts for the Lyman- α forest

We present precision measurements of the bias parameters of the one-loop power spectrum model of the Lyman- α (Ly- α ) forest, derived within the effective field theory (EFT) of large-scale structure. We fit our model to the three-dimensional flux power spectrum measured from the ACCEL 2 hydrodynamic simulations. The EFT model fits the data with an accuracy of below 2% up to k = 2 h Mpc − 1 . Further, we analytically derive how nonlinearities in the three-dimensional clustering of the Ly- α forest introduce biases in measurements of the baryon acoustic oscillations (BAOs) scaling parameters in radial and transverse directions. From our EFT parameter measurements, we obtain a theoretical error budget of Δ α ∥ = − 0.2 % ( Δ α ⊥ = − 0.3 % ) for the radial (transverse) parameters at redshift z = 2.0 . This corresponds to a shift of − 0.3 % (0.1%) for the isotropic (anisotropic) distance measurements. We provide an estimate for the shift of the BAO peak for Ly- α -quasar cross-correlation measurements assuming analytical and simulation-based scaling relations for the nonlinear quasar bias parameters resulting in a shift of − 0.2 % ( − 0.1 % ) for the radial (transverse) dilation parameters, respectively. This analysis emphasizes the robustness of Ly- α forest BAO measurements to the theory modeling. We provide informative priors and an error budget for measuring the BAO feature—a key science driver of the currently observing Dark Energy Spectroscopic Instrument (DESI). Our work paves the way for full-shape cosmological analyses of Ly- α forest data from DESI and upcoming surveys such as the Prime Focus Spectrograph, WEAVE-QSO, and 4MOST. Published by the American Physical Society 2025

de Belsunce, Roger (ORCID:0000000336604028)↗
DOE OSTI2021

Stacked Low-Inertia Converter or Solid-State Transformer: Modeling and Model Predictive Priority-Shifting Control for Voltage Balance

This paper presents control challenges of stacked low-inertia converter (SLIC) or cascaded reduced dc-link solid-state transformer (SST) and proposes a novel model predictive priority-shifting (MPPS) control with implicit modulator and a discrete-time large-signal model for voltage balancing and dc-link regulation. Low-inertia converters, featuring small electrolytic capacitor-less dc links, dramatically reduce cost, size, and weight compared to conventional solutions. However, without a large dc-link buffer, the input and output are tightly coupled, leading to significant control challenges. The control becomes even more challenging with these converters stacked input-series output-parallel (ISOP) for medium-voltage (MV) grid, which causes coupling between the modules besides the coupling within each module. This paper analyzes the multi-objective, multi-degree of freedom control problem, using the modular soft-switching solid-state transformer (M-S4T) as an example of the SLIC. First, distribution of control efforts under controller saturation is critical because multiple control objectives can be conflicting, especially when the module voltages are unbalanced and are being restored. The MPPS can shift the priorities to address this issue. Second, due to the low inertia and high dc-link ripple, classic space vector pulse-width modulation (SVPWM), average model with small-ripple assumption, and control design based on small-signal model cannot accurately modulate, model, and control the nonlinear reduced dc link. Therefore, a discrete-time large-signal model of the M-S4T is established to derive the predictive control in the MPPS. The MPPS and the PI control are compared in MV simulations to show the issue of applying the PI to the SLIC and the effectiveness of the MPPS for voltage balancing and dc-link regulation in a deadbeat manner. Finally, the proposed control is tested on a 5 kV ISOP SiC SST prototype to verify priority shifting to address controller saturation issue and fast and robust voltage balancing.

14 SOLAR ENERGY↗
DOE OSTI2024

Uncertainty-Aware, Structure-Preserving Machine Learning Approach for Domain Shift Detection From Nonlinear Dynamic Responses of Structural Systems

Complex structural systems deployed for aerospace, civil, or mechanical applications must operate reliably under varying operational conditions. Structural health monitoring (SHM) systems help ensure the reliability of these systems by providing continuous monitoring of the state of the structure. SHM relies on synthesizing measured data with a predictive model to make informed decisions about structural states. However, these models—which may be thought of as a form of a digital twin—need to be updated continuously as structural changes (e.g., due to damage) arise. We propose an uncertainty-aware machine learning model that enforces distance preservation of the original input state space and then encodes a distance-aware mechanism via a Gaussian process (GP) kernel. The proposed approach leverages the spectral-normalized neural GP algorithm to combine the flexibility of neural networks with the advantages of GP, subjected to structure-preserving constraints, to produce an uncertainty-aware model. This model is used to detect domain shift due to structural changes that cannot be observed directly because they may be spatially isolated (e.g., inside a joint or localized damage). This work leverages detection theory to detect domain shift systematically given statistical features of the prediction variance produced by the model. The proposed approach is demonstrated on a nonlinear structure being subjected to damage conditions. In conclusion, it is shown that the proposed approach is able to rely on distances of the transformed input state space to predict increased variance in shifted domains while being robust to normative changes.

Algorithms↗
DOE OSTI2026

Toward the origins of binding energy shifts and “satellites” formation during plasma-XPS measurements

In-plasma x-ray photoelectron spectroscopy (plasma-XPS) emerges as a powerful platform for real-time, in situ chemical analysis under conditions relevant to semiconductor processing and other plasma-enabled technologies. This study investigates the origins of binding energy (BE) shifts and the formation of “satellite” peaks observed during plasma-XPS measurements across conductive, dielectric, and gas-phase systems. Using a standard laboratory-based ambient pressure XPS apparatus coupled with an alternating current (AC)-driven capacitively coupled plasma source, we demonstrate that metastable surface species, such as transient Au oxides, can be detected during plasma exposure, revealing chemical states that are hardly accessible using conventional ultrahigh vacuum (UHV) XPS. In dielectric samples (e.g., undoped diamond, sapphire), we observe pressure- and plasma-type-dependent BE shifts of more than 50 eV, attributed to x-ray-induced and plasma-mediated surface charging. These shifts are mitigated at higher pressures/plasmas or in electronegative plasmas (e.g., O 2 ), the latter due to enhanced charge compensation mechanisms involving slow negative ions. For gas-phase species, AC-plasma excitation leads to spectral broadening and the emergence of “satellite” peaks with energy separations of a few electron volts, linked to oscillating local plasma potentials in the probing volume. Furthermore, these findings highlight the complex and important interplay between plasma parameters, surface charging, and local electric fields in shaping XPS spectra. Overall, plasma-XPS emerges as a critical metrological tool for probing transient surface chemistry, with implications for semiconductor processing, material synthesis, and plasma diagnostics.

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

Strain shift measured from stress-controlled oscillatory shear: Evidence for a continuous yielding transition and new techniques to determine recovery rheology measures

Understanding the yielding of complex fluids is an important rheological challenge that affects our ability to engineer and process materials for a wide variety of applications. Common theoretical understandings of yield stress fluids follow the Oldroyd–Prager formalism in which the material behavior below the yield stress is treated as solidlike, and above the yield stress as liquidlike, with an instantaneous transition between the two states. This formalism was built on a quasi-static approach to the yield stress, while most applications, ranging from material processing to end user applications, involve a transient approach to yielding over a finite timescale. Using stress-controlled oscillatory shear experiments, we show that yield stress fluids flow below their yield stresses. This is quantified through measuring the strain shift, which is the value about which the strain oscillates during a stress-controlled test and is a function of only the unrecoverable strain. Measurements of the strain shift are, therefore, measurements of flow having taken place. These experimental results are compared to the Herschel–Bulkley form of the Saramito model, which utilizes the Oldroyd–Prager formalism, and the recently published Kamani–Donley–Rogers (KDR) model, in which one constitutive equation represents the entire range of material responses. Scaling relationships are derived, which allow us to show why yield stress fluids will flow across all stresses, above and below their yield stress. Finally, derivations are presented that show strain shift can be used to determine average metrics previously attainable only through recovery rheology, and these are experimentally verified.

Mechanics↗
DOE OSTI2022

The Complete α 8 m Contributions to the 1s Lamb Shift in Hydrogen

Precision studies of simple atoms, such as hydrogen, play an essential role in tests of bound-state QED and determining fundamental constants, such as the Rydberg constant and the proton charge radius. One of the QED predictions is for the Lamb shift of hydrogenic energy levels and, in particular, of the ground state. Here, the value of the 1s Lamb shift in hydrogen and deuterium is required for an accurate determination of the Rydberg constant and the proton charge radius utilizing data from high-resolution spectroscopy of hydrogen and deuterium atoms, as well as for precision tests of bound-state QED. The dominant QED contribution to the uncertainty is due to the α 8 m external-field contributions. We discuss here our recent results on the two- and three-loop contributions, which essentially reduce the theoretical uncertainty. Combined with recent calculations of Laporta on the slope of the Dirac form factor in the three-loop level, our results allow for completion of calculations of α 8 m contributions to the Lamb shift of the ground state in the hydrogen atom.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Transcription of hepatitis B surface antigen shifts from cccDNA to integrated HBV DNA during treatment

The cornerstone of functional cure for chronic hepatitis B (CHB) is hepatitis B surface antigen (HBsAg) loss from blood. HBsAg is encoded by covalently closed circular DNA (cccDNA) and HBV DNA integrated into the host genome (iDNA). Nucleos(t)ide analogs (NUCs), the mainstay of CHB treatment, rarely lead to HBsAg loss, which we hypothesized was due to continued iDNA transcription despite decreased cccDNA transcription. To test this, we applied a multiplex droplet digital PCR that identifies the dominant source of HBsAg mRNAs to 3,436 single cells from paired liver biopsies obtained from 10 people with CHB and HIV receiving NUCs. With increased NUC duration, cells producing HBsAg mRNAs shifted their transcription from chiefly cccDNA to chiefly iDNA. This shift was due to both a reduction in the number of cccDNA-containing cells and diminished cccDNA-derived transcription per cell; furthermore, it correlated with reduced detection of proteins deriving from cccDNA but not iDNA. Despite this shift in the primary source of HBsAg, rare cells remained with detectable cccDNA-derived transcription, suggesting a source for maintaining the replication cycle. Functional cure must address both iDNA and residual cccDNA transcription. Further research is required to understand the significance of HBsAg when chiefly derived from iDNA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Role of Tropical Variability in Driving Decadal Shifts in the Southern Hemisphere Summertime Eddy-Driven Jet

The Southern Hemisphere summertime eddy-driven jet and storm tracks have shifted poleward over the recent few decades. In previous studies, explanations have mainly stressed the influence of external forcing in driving this trend. Here we examine the role of internal tropical SST variability in controlling the austral summer jet’s poleward migration, with a focus on interdecadal time scales. The role of external forcing and internal variability are isolated by using a hierarchy of Community Earth System Model version 1 (CESM1) simulations, including the pre-industrial control, large ensemble, and pacemaker runs. Model simulations suggest that in the early twenty-first century, both external forcing and internal tropical Pacific SST variability are important in driving a positive southern annular mode (SAM) phase and a poleward migration of the eddy-driven jet. Tropical Pacific SST variability, associated with the negative phase of the interdecadal Pacific oscillation (IPO), acts to shift the jet poleward over the southern Indian and southwestern Pacific Oceans and intensify the jet in the southeastern Pacific basin, while external forcing drives a significant poleward jet shift in the South Atlantic basin. In response to both external forcing and decadal Pacific SST variability, the transient eddy momentum flux convergence belt in the middle latitudes experiences a poleward migration due to the enhanced meridional temperature gradient, leading to a zonally symmetric southward migration of the eddy-driven jet. This mechanism distinguishes the influence of the IPO on the midlatitude circulation from the dynamical impact of ENSO, with the latter mainly promoting the subtropical wave-breaking critical latitude poleward and pushing the midlatitude jet to higher latitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Quantifying shifts in natural selection on codon usage between protein regions: a population genetics approach

Codon usage bias (CUB), the non-uniform usage of synonymous codons, occurs across all domains of life. Adaptive CUB is hypothesized to result from various selective pressures, including selection for efficient ribosome elongation, accurate translation, mRNA secondary structure, and/or protein folding. Given the critical link between protein folding and protein function, numerous studies have analyzed the relationship between codon usage and protein structure. The results from these studies have often been contradictory, likely reflecting the differing methods used for measuring codon usage and the failure to appropriately control for confounding factors, such as differences in amino acid usage between protein structures and changes in the frequency of different structures with gene expression. Here we take an explicit population genetics approach to quantify codon-specific shifts in natural selection related to protein structure in S. cerevisiae and E. coli. Unlike other metrics of codon usage, our approach explicitly separates the effects of natural selection, scaled by gene expression, and mutation bias while naturally accounting for a region’s amino acid usage. Bayesian model comparisons suggest selection on codon usage varies only slightly between helix, sheet, and coil secondary structures and, similarly, between structured and intrinsically-disordered regions. Similarly, in contrast to previous findings, we find selection on codon usage only varies slightly at the termini of helices in E. coli. Using simulated data, we show this previous work indicating “non-optimal” codons are enriched at the beginning of helices in S. cerevisiae was due to failure to control for various confounding factors (e.g. amino acid biases, gene expression, etc.), and rather than selection to modulate cotranslational folding. Our results reveal a weak relationship between codon usage and protein structure, indicating that differences in selection on codon usage between structures are slight. In addition to the magnitude of differences in selection between protein structures being slight, the observed shifts appear to be idiosyncratic and largely codon-specific rather than systematic reversals in the nature of selection. Overall, our work demonstrates the statistical power and benefits of studying selective shifts on codon usage or other genomic features from an explicitly evolutionary approach. Limitations of this approach and future potential research avenues are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Implementing an electronic sideband offset lock for isotope shift spectroscopy in radium

We demonstrate laser frequency stabilization with at least 6 GHz of offset tunability using an in-phase/quadrature (IQ) modulator to generate electronic sidebands (ESB) on a titanium sapphire laser at 714 nm and we apply this technique to perform isotope shift spectroscopy of 226 Ra and 225 Ra. By locking the laser to a single resonance of a high finesse optical cavity and adjusting the lock offset, we determine the frequency difference between the magneto-optical trap (MOT) transitions in the two isotopes to be 2630.0 ± 0.3 MHz, a factor of 29 more precise than the previously available data. Using the known value of the hyperfine splitting of the 3 P 1 level, we calculate the isotope shift for the 1 S 0 to 3 P 1 transition to be 2267.0 ± 2.2 MHz, a factor of 8 more precise than the best available value. Our technique could be applied to countless other atomic systems to provide unprecedented precision in isotope shift spectroscopy and other relative frequency comparisons.

47 OTHER INSTRUMENTATION↗