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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

N -representability violations in truncated equation-of-motion coupled-cluster methods

One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability (i.e., whether they are derivable from a physical N-electron state). We identify EOM-CCSD stationary states whose 1RDMs violate either ensemble-state N-representability conditions or pure-state conditions known as generalized Pauli constraints. As such, these 1RDMs do not correspond to any physical N-electron state. Unphysical states are also encountered in the course of time-dependent EOM-CC simulations; when an external field drives transitions between a pair of stationary states with pure-state N-representable 1RDMs, the 1RDM of the time-dependent state can violate ensemble-state conditions. Furthermore, these observations point to potential challenges in interpreting the results of time-dependent EOM-CCSD simulations.

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

Comparison of excitation temperature of a laser-produced plasma by combining emission and absorption spectroscopy

Measurement of the temporal evolution of laser-produced plasma temperature is very important for many of its applications, and several plasma diagnostic tools are routinely used by researchers. However, it is very challenging to measure the properties of the plasma at the early and late times of its evolution using a single diagnostic tool. In this study, we combined emission and laser absorption spectroscopy to compare the excitation temperatures of a laser-produced uranium plasma system. Several U I transitions in the near-infrared spectral range (775–800 nm) were considered, and the Boltzmann plot method was used to measure the excitation temperatures using both emission and absorption spectroscopy. Emission spectroscopy provided early-time temperature measurements of the plasma up to times 2–20 µs, while absorption spectroscopy provided temperature measurements at late times of plasma evolution (for times 5–80 µs). The emission and absorbance of U I transitions were found to follow the Boltzmann distribution, indicating the plasma is likely in the state of local thermodynamic equilibrium even at late times of its lifetime. The emission and absorption-based time-resolved excitation temperatures demonstrated good agreement at earlier times (≤15 µs) in the overlapped temporal region, while a deviation in the measured values was seen at times (≥15 µs), and potential reasons for such a disagreement are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

VERITAS : A density-functional theory-based multiband kinetic model for understanding x-ray spectroscopy of dense plasmas

X-ray spectroscopy has long been a powerful diagnostic tool for hot, dilute plasmas, providing insights into plasma conditions by measuring line shifts and broadenings of atomic transitions. The technique critically depends on the accuracy of atomic physics models used to interpret spectroscopic measurements for inferring plasma properties such as free-electron density and temperature. Over the past decades, the atomic and plasma physics communities have developed robust atomic physics models to account for various processes in hot, dilute classical plasmas. While these models have been successful in that regime, their applicability becomes uncertain when interpreting x-ray spectroscopy experiments of above-solid-density plasmas. Given that finite-temperature density-functional theory (DFT) offers a more accurate description of dense plasma environments, we present the development of a DFT-based multi-band kinetic model, VERITAS, designed to improve the interpretation of x-ray spectroscopic measurements in high-density plasmas produced by laser-driven spherical implosions. This work details the VERITAS model and its application to both time-integrated and time-resolved x-ray spectra from implosion experiments on OMEGA. The advantages and limitations of the VERITAS model will also be discussed, along with potential directions for advancing x-ray spectroscopy of dense and superdense plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Doping engineering: Next step toward room temperature performance of terahertz quantum cascade lasers

We hereby offer a comprehensive analysis of various factors that could potentially enable terahertz quantum cascade lasers (THz QCLs) to achieve room temperature performance. We thoroughly examine and integrate the latest findings from recent studies in the field. Our work goes beyond a mere analysis; it represents a nuanced and comprehensive exploration of the intricate factors influencing the performance of THz QCLs. Through a comprehensive and holistic approach, we propose novel insights that significantly contribute to advancing strategies for improving the temperature performance of THz QCLs. This all-encompassing perspective allows us not only to present a synthesis of existing knowledge but also to offer a fresh and nuanced strategy to improve the temperature performance of THz QCLs. We draw new conclusions from prior works, demonstrating that the key to enhancing THz QCL temperature performance involves not only optimizing interface quality but also strategically managing doping density, its spatial distribution, and profile. This is based on our results from different structures, such as two experimentally demonstrated devices: the spit-well resonant-phonon and the two-well injector direct-phonon schemes for THz QCLs, which allow efficient isolation of the laser levels from excited and continuum states. In these schemes, the doping profile has a setback that lessens the overlap of the doped region with the active laser states. Our work stands as a valuable resource for researchers seeking to gain a deeper understanding of the evolving landscape of THz technology. Furthermore, we present a novel strategy for future endeavors, providing an enhanced framework for continued exploration in this dynamic field. This strategy should pave the way to potentially reach higher temperatures than the latest records reached for T max of THz QCLs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

The QBO–MJO Connection: A Possible Role for the SST and ENSO

We examine the hypothesis that the observed connection between the stratospheric quasi-biennial oscillation (QBO) and the strength of the Madden–Julian oscillation (MJO) is modulated by the sea surface temperature (SST)—for example, by El Niño–Southern Oscillation (ENSO). A composite analysis shows that, globally, La Niña SSTs are remarkably similar to those that occur during the easterly phase of the QBO. A maximum covariance analysis suggests that MJO power and SST are strongly linked on both the ENSO time scale and the QBO time scale. We analyze simulations with a modified configuration of version 2 of the Community Earth System Model, with a high top and fine vertical resolution. The model is able to simulate ENSO, the QBO, and the MJO. The ocean-coupled version of the model simulates the QBO, ENSO, and MJO, but does not simulate the observed QBO–MJO connection. When driven with prescribed observed SST anomalies based on composites for QBO east and QBO west (QBOE and QBOW), however, the same atmospheric model produces a modest enhancement of MJO power during QBOE relative to QBOW, as observed. We explore the possibility that the SST anomalies are forced by the QBO itself. Indeed, composite Hovmöller diagrams based on observations show the propagation of QBO zonal wind anomalies all the way from the upper stratosphere to the surface. Also, subsurface ocean temperature composites reveal a similarity between the western Pacific and Indian Ocean subsurface signal between La Niña and QBOE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Rapid CO2 changes cause oscillations in photosynthesis that implicate PSI acceptor-side limitations

Abstract Oscillations in CO2 assimilation rate and associated fluorescence parameters have been observed alongside the triose phosphate utilization (TPU) limitation of photosynthesis for nearly 50 years. However, the mechanics of these oscillations are poorly understood. Here we utilize the recently developed dynamic assimilation techniques (DATs) for measuring the rate of CO2 assimilation to increase our understanding of what physiological condition is required to cause oscillations. We found that TPU-limiting conditions alone were insufficient, and that plants must enter TPU limitation quickly to cause oscillations. We found that ramps of CO2 caused oscillations proportional in strength to the speed of the ramp, and that ramps induce oscillations with worse outcomes than oscillations induced by step change of CO2 concentration. An initial overshoot is caused by a temporary excess of available phosphate. During the overshoot, the plant outperforms steady-state TPU and ribulose 1,5-bisphosphate regeneration limitations of photosynthesis, but cannot exceed the rubisco limitation. We performed additional optical measurements which support the role of PSI reduction and oscillations in availability of NADP+ and ATP in supporting oscillations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Design of Hopfield Networks Based on Superconducting Coupled Oscillators

The global energy shortage has driven the development of many energy-efficient computational platforms beyond Moore's law, among which brain-inspired neuromorphic computing is one of the promising solutions. Associative memory and pattern recognition are important computations solved by brain-inspired Hopfield networks. Classical Hopfield networks store memories via fixed point attractors of their dynamics. In oscillatory Hopfield networks, these attractors are replaced by periodic orbits. Here, we design an oscillatory Hopfield network based on coupled superconducting oscillators. We first employ a mathematical phase reduction approach to map networks of coupled superconducting rapid single flux quantum (RSFQ) ring oscillators to coupled Kuramoto phase-oscillator networks. We use this theory to numerically optimize the hardware's mutual inductances in order to directly match the phase-reduced superconducting oscillators to a model of phase-oscillator-based Hopfield networks. The resulting network can store multiple oscillatory phase-locked memory patterns and recover the patterns based on the initial phase conditions. As different pattern recognition tasks, or learning, require tunable connectivity strengths between the oscillatory nodes, we further employ a coupler circuit that enables tuning the coupling strength between two oscillators by applying an external flux. We demonstrate the functionality of our design through numerical simulations of a small example network with oscillators operating at 86 GHz and recognizing patterns within 10 ns. Our approach enables the learning and retrieval of dynamical memory patterns with a wide range of applications where rhythmic dynamic output is beneficial.

Cheng, Ran↗
DOE OSTI2023

Modeling Solids in Nuclear Astrophysics with Smoothed Particle Hydrodynamics

Abstract Smoothed particle hydrodynamics (SPH) is a frequently applied tool in computational astrophysics to solve the fluid dynamics equations governing the systems under study. For some problems, for example when involving asteroids and asteroid impacts, the additional inclusion of material strength is necessary in order to accurately describe the dynamics. In compact stars, that is white dwarfs and neutron stars, solid components are also present. Neutron stars have a solid crust, which is the strongest material known in nature. However, their dynamical evolution, when modeled via SPH or other computational fluid dynamics codes, is usually described as a purely fluid dynamics problem. Here, we present the first 3D simulations of neutron star crustal toroidal oscillations including material strength with the Los Alamos National Laboratory SPH code FleCSPH. In the first half of the paper, we present the numerical implementation of solid material modeling together with standard tests. The second half is on the simulation of crustal oscillations in the fundamental toroidal mode. Here, we dedicate a large fraction of the paper to approaches that can suppress numerical noise in the solid. If not minimized, the latter can dominate the crustal motion in the simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Injection locking and coupling dynamics in superconducting nanowire-based cryogenic oscillators

Oscillators designed to function at cryogenic temperatures play a critical role in superconducting electronics and quantum computing by providing stable, low-noise signals with minimal energy loss. Here, in this work, we present a comprehensive numerical study of injection locking and mutual coupling dynamics in superconducting nanowire (ScNW)-based cryogenic oscillators. Using the design space of a standalone ScNW-based oscillator, we investigate two critical mechanisms that govern frequency synchronization and signal coordination in cryogenic computing architectures: (1) injection locking induced by an external AC signal with a frequency near the oscillator's natural frequency, and (2) the mutual coupling dynamics between two ScNW oscillators under varying coupling strengths. We identify key design parameters—such as shunt resistance, nanowire inductance, and coupling strength—that govern the locking range. Additionally, we examine how the amplitude of the injected signal affects the amplitude of the locked oscillation, offering valuable insights for power-aware oscillator synchronization. Furthermore, we analyze mutual synchronization between coupled ScNW oscillators using capacitive and resistive coupling elements. Our results reveal that the phase difference between oscillators can be controlled by tuning the coupling strength, enabling programmable phase-encoded information processing. These findings could enable building ScNW-based oscillatory neural networks, synchronized cryogenic logic blocks, and on-chip cryogenic resonator arrays.

Artificial neural networks↗
DOE OSTI2021

Fluctuation–dissipation relation for a quantum Brownian oscillator in a parametrically squeezed thermal field

In this paper we study the nonequilibrium evolution of a quantum Brownian oscillator, modeling the internal degree of freedom of a harmonic atom or an Unruh–DeWitt detector, coupled to a nonequilibrium and nonstationary quantum field bath and inquire whether a fluctuation–dissipation relation (FDR) can exist after/if it approaches equilibration. This is a nontrivial issue because a squeezed field bath cannot reach equilibration and yet, as this work shows, the system oscillator indeed can, which is a necessary condition for FDRs. We discuss three different settings: (A) The bath field essentially remains in a squeezed thermal state throughout, whose squeeze parameter is a mode- and time-independent constant. This situation is often encountered in quantum optics and quantum thermodynamics. (B) The bath field is initially in a thermal state, but is subjected to a parametric process leading to mode- and time-dependent squeezing. This scenario is encountered in cosmology and dynamical Casimir effects. The squeezing in the bath in both types of processes will affect the oscillator’s nonequilibrium evolution. We show that at late times it approaches equilibration and this stationarity condition warrants the existence of a FDR. The trait of squeezing is marked by the oscillator’s effective equilibrium temperature, and the proportionality factor in the FDR is only related to the stationary component of the noise kernel of the bath field. Setting (C) is more subtle: A finite system–bath coupling strength can set the oscillator in a squeezed state even though the bath field is stationary and does not engage in any parametric process. The squeezing of the system in this case is in general time-dependent but becomes constant when the internal dynamics is fully relaxed. We begin with comments on the broad range of physical processes involving squeezed thermal baths and end with some remarks on the significance of FDRs in capturing the essence of quantum backreaction in nonequilibrium and stochastic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A New Type of Weak Grid IBR Oscillations

This letter presents the discovery of a new type oscillations associated with inverter-based resources (IBRs) in weak grids. While typical weak grid oscillations become worse when the grid strength decreases and the power exporting level increases, this new type of oscillations appear when the grid becomes weaker and the power exporting level decreases. Electromagnetic transient (EMT) simulation results are presented, along with eigenvalue loci for a varying power. The notable signatures of such oscillations are also remarked. In further analysis, a feedback system consisting of two blocks is derived with one block associated with the phase-locked-loop (PLL) and the other associated with the rest of the system. Here, this feedback system quantitatively demonstrates why insufficient damping in the PLL may be an issue for stability. Open-loop analysis shows that a larger phase lag in angle tracking in the low-frequency range due to high power exporting level at the weak grid condition is beneficial to the open-loop poles introduced by the PLL. And this is the reason why such oscillations may appear when power is ramping down.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Conformational Dynamics of Bacteriochlorophyll c in Chlorosomes from the bchQ Mutant of Chlorobaculum tepidum

In contrast to the common viewpoint that bacteriochlorophyll (BChl) motion is largely absent within the chlorosome assembly, physics-based modeling points to a crucial role of the nanoscale librational motion of the macrocycle for the transfer of excitons. To elucidate this motion experimentally, compositional uniformity and high sensitivity are required. We focused on uniformly 13 C labeled chlorosome preparations from the bchQ mutant Chlorobaculum tepidum with significantly enhanced structural homogeneity. The librational motion is characterized using Rotational Echo DOuble Resonance (REDOR), and in addition, the impact of temperature on specific functionalities within BChl molecules is studied with 1-dimensional and 2-dimensional dipolar and scalar-based MAS NMR measurements. Results show the gradual freezing of the tails and side chains of the BChls with decreasing temperature. However, the librational motion analyzed by measuring the 5C–H dipolar coupling strength obtained from REDOR data sets persists at different temperatures. REDOR simulations show a close match to the experimental dephasing frequency of oscillation for a dipolar coupling strength of 17.5 ± 0.5 kHz which is considerably less than the dipolar coupling strength of 22.7 kHz in the rigid limit. Following a two-site jump model, we arrive at an estimate for BChl libration sampling at an angle of θ = 48 ± 4°, corroborating that the macrocycle indeed experiences significant librational motion on a time scale that is short compared to the NMR measurement time. This finding is in full quantitative support of the dominant rotational motion exhibited by the BChl macrocycle estimated from early MD simulations.

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

Floquet-driven indirect exchange interaction mediated by topological insulator surface states

Light drives offer a potential tool for the dynamical control of magnetic interactions in matter. We theoretically investigate the indirect exchange coupling between two parallel chains of magnetic impurities on the surface of a topological insulator, driven by a time-periodic circularly polarized light field in the high-frequency, off-resonant regime. We derive a closed-form analytic expression for the spin susceptibility of the photon-dressed topological insulator surface states and obtain the irradiation dependence of the Ising, Heisenberg, and Dzyaloshinskii-Moriya exchange couplings between the impurity chains. Our results show a two-pronged modification of these exchange couplings by periodic drives. First, the Ruderman-Kittel-Kasuya-Yosida (RKKY) oscillation period of the exchange couplings can be extended by enhancing the driving strength. Second, increasing driving strength enhances the envelope of RKKY oscillations of the Ising type while suppressing those of the Heisenberg type and Dzyaloshinskii-Moriya type. Furthermore, our work provides useful insights for realizing Floquet engineering of collinear and noncollinear indirect exchange interactions in topological insulating systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Customizable adaptive regularization techniques for B-spline modeling

B-spline models are a powerful way to represent scientific data sets with a functional approximation. However, these models can suffer from spurious oscillations when the data to be approximated are not uniformly distributed. Model regularization (i.e., smoothing) has traditionally been used to minimize these oscillations; unfortunately, it is sometimes impossible to sufficiently remove unwanted artifacts without smoothing away key features of the data set. In this article, we present a method of model regularization that preserves significant features of a data set while minimizing artificial oscillations. Our method varies the strength of a smoothing parameter throughout the domain automatically, removing artifacts in poorly-constrained regions while leaving other regions unchanged. Further, the proposed method selectively incorporates regularization terms based on first and second derivatives to maintain model accuracy while minimizing numerical artifacts. The behavior of our method is validated on a collection of two- and three-dimensional data sets produced by scientific simulations. In addition, a key tuning parameter is highlighted and the effects of this parameter are presented in detail. This paper is an extension of our previous conference paper at the 2022 International Conference on Computational Science (ICCS) (Lenz et al., 2022).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Cosmological constraints on light but massive relics

Many scenarios of physics beyond the standard model predict new light, weakly coupled degrees of freedom, populated in the early universe and remaining as cosmic relics today. Due to their high abundances, these relics can significantly affect the evolution of the universe. For instance, massless relics produce a shift ΔN eff to the cosmic expectation of the effective number of active neutrinos. Massive relics, on the other hand, additionally become part of the cosmological dark matter in the later universe, though their light nature allows them to freely stream out of potential wells. This produces novel signatures in the large-scale structure (LSS) of the universe, suppressing matter fluctuations at small scales. Here, we present the first general search for such light (but massive) relics (LiMRs) with cosmic microwave background (CMB) and LSS data, scanning the 2D parameter space of their masses m X and temperatures $T^{(0)}_{X}$ today. In the conservative minimum-temperature ($T^{(0)}_{X}$ = 0.91 K) scenario, we rule out Weyl (and higher-spin) fermions -- such as the gravitino -- with m X ≥ 2.26 eV at 95% C.L., and set analogous limits of m X ≤ 11.2,1.06,1.56 eV for scalar, vector, and Dirac-fermion relics. This is the first search for LiMRs with joint CMB, weak-lensing, and full-shape galaxy data; we demonstrate that weak-lensing data is critical for breaking parameter degeneracies, while full-shape information presents a significant boost in constraining power relative to analyses with only baryon acoustic oscillation parameters. Under the combined strength of these datasets, our constraints are the tightest and most comprehensive to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantum Geometric Oscillations in Two-Dimensional Flat-Band Solids

Two-dimensional van der Waals heterostructures can be engineered into artificial superlattices that host flat bands with significant Berry curvature and provide a favorable environment for the emergence of novel electron dynamics. In particular, the Berry curvature can induce an oscillating trajectory of an electron wave packet transverse to an applied static electric field. Though analogous to Bloch oscillations, this novel oscillatory behavior is driven entirely by quantum geometry in momentum space instead of band dispersion. While the current from Bloch oscillations can be localized by increasing field strength, the current from the geometric orbits saturates to a nonzero plateau in the strong-field limit. Finally, in nonmagnetic materials, the geometric oscillations are even under inversion of the applied field, whereas the Bloch oscillations are odd, a property that can be used to distinguish these two coexisting effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗