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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Robust Measurements of n -Point Correlation Functions of Driven-Dissipative Quantum Systems on a Digital Quantum Computer

We propose and demonstrate a unified hierarchical method to measure n -point correlation functions that can be applied to driven, dissipative, or otherwise open or nonequilibrium quantum systems. In this method, the time evolution of the system is repeatedly interrupted by interacting an ancilla qubit with the system through a controlled operation, and measuring the ancilla immediately afterward. We discuss the robustness of this method as compared to other ancilla-based interferometric techniques (such as the Hadamard test), and highlight its advantages for near-term quantum simulations of open quantum systems. We implement the method on a quantum computer in order to measure single-particle Green’s functions of a driven-dissipative fermionic system. This Letter shows that dynamical correlation functions for driven-dissipative systems can be robustly measured with near-term quantum computers. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Multidimensional Generalized Functions in Aeroacoustics and Fluid Mechanics: Basic Concepts and Operations - Part 1

This paper is the first part of a three part tutorial on multidimensional generalized functions (GFs) and their applications in aeroacoustics and fluid mechanics. The subject is highly fascinating and essential in many areas of science and, in particular, wave propagation problems. In this tutorial, we strive to present rigorously and clearly the basic concepts and the tools that are needed to use GFs in applications effectively and with ease. We give many examples to help the readers in understanding the mathematical ideas presented here. The first part of the tutorial is on the basic concepts of GFs. Here we define GFs, their properties and some common operations on them. We define the important concept of generalized differentiation and then give some interesting elementary and advanced examples on Green's functions and wave propagation problems. Here, the analytic power of GFs in applications is demonstrated with ease and elegance. Part 2 of this tutorial is on the diverse applications of generalized derivatives (GDs). Part 3 is on generalized Fourier transformations and some more advanced topics. One goal of writing this tutorial is to convince readers that, because of their powerful operational properties, GFs are absolutely essential and useful in engineering and physics, particularly in aeroacoustics and fluid mechanics.

Farassat, Fereidoun↗
DOE OSTI2026

Single-Molecule Electron Transport in Peptoids

Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.

Charge transport↗
DOE OSTI2024

Journey to Time-Variable Moment Tensors through Inversion of Acoustic and Seismoacoustic Data

We explore the capability of acoustic and seismoacoustic datasets to directly resolve a complex, time-variable source consisting of a buried mechanism, represented as a moment tensor, and a spall mechanism, represented as a vertical force at the surface. Traditionally, each component of a resolved moment tensor assumes one underlying source time function, which likely fails to capture the full evolution of a dynamic source, such as an explosion followed by slip on near-source joints or development of spallation. Specifically, we expand previous work to resolve a time-variable moment tensor using single-modality and joint-modality inversion frameworks through analysis of infrasound and seismoacoustic data recorded as part of the Source Physics Experiment Phase II: Dry Alluvium Geology (DAG). We investigate the impact of including signals from seismic-to-air coupling that are local to each infrasound sensor in comparison to mainly atmosphere-propagating acoustic signals, which occur from coupling of the wavefield from the subsurface to the atmosphere directly above the source. Additionally, we assess the ability of our inversion algorithm to fit observed infrasound data using a variety of time-variable source mechanisms. First, we consider the buried moment tensor source alone, which assumes that the determined Green’s functions incorporate effects from spallation or that the impact from spallation is minimal. Second, we examine the estimated buried moment tensor and vertical surface spallation as terms that must both be resolved in the inversion. Third, we assess the ability for an estimated vertical surface spallation source to fit the acoustic data on its own. Finally, we compare results from the joint inversion of both seismic geophone and infrasound acoustic data for the buried-only source compared to buried and spallation sources. Our results are a preliminary investigation into the applications of the inversion technique to recorded datasets and show the technique has limited capabilities using acoustic data alone. Instead, this method shows promise for seismic and seismoacoustic datasets to resolve the time-variable mechanisms of a buried source.

47 OTHER INSTRUMENTATION↗
NASA NTRS1987

Radar scene generation for tactical decision aids

The Mueller matrix and polarization covariance matrix for polarimetric radar systems was studied. The clutter is modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. A general mixing formula was derived for discrete scatters immersed in a host medium. The results are applicable to general multiphase mixtures. The strong fluctuation theory was used to derive the backscattering cross sections, and was further extended to include higher order co-polarized and cross-polarized moments. A two-layer anisotropic random medium model was developed for the active and passive remote sensing of ice fields. A three-layer random medium model was adopted to study the volume scattering effects for the active and passive microwave remote sensing of snow-covered ice fields. The snow layer was simulated by an isotropic random medium and the ice layer by an anisotropic random medium. The vegetation canopy and snow-covered ice field were studied with a three-layer model, an isotropic random medium layer overlying an anisotropic random medium. The dyadic Green's function of the three-layer medium and the scattered electromagnetic intensities with Born approximation were calculated.

Kong, J. A.↗
DOE OSTI2026

Machine Learning Approach to Modeling of Neutral Particles Transport in Plasma

A propagator‐based approach is investigated for Monte‐Carlo (MC) modeling of neutral particle transport in fusion boundary plasmas. The propagator is based on a Green's function for the neutral kinetic equation, which depends on the plasma profiles. A neural network (NN)‐based model for the propagator provides a fast and accurate solution for the neutral distribution function in plasma. Preliminary results from a small 1D test problem look encouraging. The proposed approach, a propagator‐based NN model for neutral transport in plasma, has potential for generalization to higher dimensions and efficient coupling with plasma models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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 OSTI2026

Quantum calculations of the cavity shift in electron magnetic moment measurements

The measurement of the anomalous electron magnetic moment g – 2 through quantum transitions of a single trapped electron is the most stringent test of quantum field theory. These experiments are now so precise that they must account for the effects of the cavity containing the electron. Classical calculations of this “cavity shift” must subtract the electron’s divergent self-field, and thus require knowledge of the exact Green’s function for the cavity’s electromagnetic field. We perform the first fully quantum calculation of the cavity shift in a closed cavity, which instead involves subtracting linearly divergent cavity mode sums and integrals. Using contour integration methods, we find perfect agreement with existing classical results for both spherical and cylindrical cavities, justifying their current use. Moreover, our mode-based results can be naturally generalized to account for systematic effects, necessary to push future measurements to the next order of magnitude in precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Field redefinitions and infinite field anomalous dimensions

Field redefinitions are commonly used to reduce the number of operators in the Lagrangian by removing redundant operators and transforming to a minimal operator basis. We give a general argument that such field redefinitions, while leaving the S-matrix invariant and consequently finite, lead not only to infinite Green’s functions, but also to infinite field anomalous dimensions γ ϕ . These divergences cannot be removed by counterterms without reintroducing redundant operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quantum Fluctuations and Multifractally enhanced Superconductivity in Disordered Thin Films

The interplay between electron–electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. For this work, we develop the theory of quantum fluctuations within such multifractally enhanced superconducting states in thin films. In conditions of weak disorder, we employ the Finkel’stein nonlinear sigma model to derive an effective action for the superconducting order parameter and the quasiclassical Green’s function, meticulously accounting for the influence of quantum fluctuations. This effective action, applicable for interactions of any strength, reveals the critical role of well-known collective modes in a dirty superconductor, and its saddle-point analysis leads to modified Usadel and gap equations. These equations comprehensively incorporate the renormalizations stemming from the interplay between interactions and disorder, resulting in the non-trivial energy dependence of the gap function. Notably, our analysis establishes a direct relation between the self-consistent gap equation at the superconducting transition temperature and the known renormalization group equations for interaction parameters in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Competing conduction mechanisms in high performance carbon nanotube fibers

The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is an underappreciated incongruity in literature. With controlled aspect-ratio and doping-degree, over 61 unique cryogenic experiments including anisotropy and Hall measurements, CNT cable performance is explored at extreme temperatures (65 mK) and magnetic-fields (60 T). A semi-conducting-like conductivity response with temperature becomes temperature-independent approaching absolute-zero, uniquely demonstrating for the first time the necessity of heterogeneous fluctuation induced tunneling; complete de-doping leads to localized hopping, contrasting graphite's pure metallic-like response. High-field magneto-resistance (including novel +22 % longitudinal magneto-resistance near room-temperature) is analyzed with hopping and classical two-band models, both yielding a similar parameter useful for conductor development. Varying field-orientation angle uncovers significant two- and four-fold symmetries that are shown to be from Aharonov-Bohm-like corrections to the curvature-induced bandgap, a first for macroscale CNT fibers. Tight-binding calculations using Green's Function formalism model the largest, coherent transport to-date in commensurate CNT bundles in magnetic-field, revealing non-uniform transmission across bundle cross-sections with doping restoring uniformity; independent of doping, transport in bundle-junction-bundle systems are predominantly from CNTs adjacent to the other bundle—demonstrating that smaller bundles are more efficient for electronic transport. The final impact is predicting the ultimate conductivity of heterogeneous CNT cables using temperature and field-dependent transport, surpassing conductivity of traditional metals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Universal scaling of electron transmission for nearly ballistic and quantum dragon nanodevices

Here, we predict two different universal scaling regimes for the quantum transmission of metallic nanodevices following the addition of a small amount of uncorrelated disorder. A nanodevice is connected to two thin semi-infinite uniform leads, and the Non-Equilibrium Green’s Function (NEGF) methodology yields the electron transmission $\mathscr{T}(E)$ as a function of the injected electron energy $E$. Ballistic nanodevices have no disorder and have $\mathscr{T}(E)=1$for all $E$ that allow electron propagation in the leads. Quantum dragon nanodevices can have extremely strong properly correlated disorder, and still have $\mathscr{T}(E)=1$for all $E$. Additional uncorrelated site disorder leads to Fano resonances in $\mathscr{T}(E)$. Averaging over the uncorrelated disorder we predict using perturbation theory two universal scaling regimes for $\mathscr{T}_{ave}(E)$. The functional form of both universal scaling regimes depend on the device length and width, energy, and variance of the uncorrelated disorder. The second scaling regime, valid for small but somewhat larger uncorrelated disorder than the first scaling regime, also has the form dependent on the density of states of the system. These two scaling regimes are demonstrated to be valid via large scale computer calculations.

Ballistic transport↗
DOE OSTI2025

Experimental confirmation of first-principles thermal conductivity in Zirconium-doped ThO 2

The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear reactors. Here, this study examines the thermal conductivity of a zirconium-doped ThO 2 crystal, synthesized via the hydrothermal method using a spatial domain thermoreflectance technique. Zirconium is one of the soluble fission products in oxide fuels that can effectively scatter heat-carrying phonons in the crystalline lattice of fuel. Thus, thermal property measurements of zirconium-doped ThO 2 single crystals provide insights into the effects of substitutional zirconium doping, isolated from extrinsic factors such as grain boundary scattering. The experimental results are compared with first-principles calculations of the lattice thermal conductivity of ThO 2 , employing an iterative solution of the Peierls-Boltzmann transport equation. Additionally, the non-perturbative Green's function methodology is utilized to compute phonon-point defect scattering rates, accounting for local distortions around point defects, including mass difference changes, interatomic force constants, and structural relaxation. The congruence between the predicted results from first-principles calculations and the measured temperature-dependent thermal conductivity validates the computational methodology. Furthermore, the methodologies employed in this study enable systematic investigations of thermal conductivity reduction by fission products, potentially leading to the development of more accurate fuel performance codes.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS 2 using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorderaveraged Green’s function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from firstprinciples.

T-matrix↗
DOE OSTI2024

A Frequency Domain Methodology for Quantitative Evaluation of Diffuse Wavefield With Applications to Seismic Imaging

Abstract Ambient Noise Imaging (ANI) of subsurface structures relies on seismic interferometry of diffuse seismic wavefields. However, the lack of effective methods to quantify and identify highly diffuse waves hampers applications of ANI, particularly in evaluating seismic attenuation and monitoring structural changes with high temporal resolution. Conventional ANI approaches require data normalization, which effectively suppresses the non‐diffuse component with large amplitude but also results in significant loss of amplitude and phase information in the continuous seismic records. In this study, we propose a frequency domain method to quantitatively evaluate the degree of diffuseness of seismic wavefields by analyzing their statistical characteristics of modal amplitudes for stationarity and randomness. Tests on synthetic waveform and field nodal records show that the proposed method can effectively distinguish between diffuse and non‐diffuse waveforms for either single‐ or three‐component data. As an application, we identify a 60‐s‐long diffuse coda of a local M 2.2 earthquake recorded by a dense nodal array on the San Jacinto Fault Zone, and successfully extract high‐quality dispersion curve andQ‐value without performing data normalization. These results are consistent with those obtained by conventional methods that assess the correlation between coherency and the Green's function, and by modeling ballistic waves generated by road traffic. Our proposed method can advance the imaging of subsurface velocity and attenuation structures as well as monitoring temporal changes for scientific studies and engineering applications.

Geochemistry & Geophysics↗
DOE OSTI2024

Biocomposite thermoplastic polyurethanes containing evolved bacterial spores as living fillers to facilitate polymer disintegration

The field of hybrid engineered living materials seeks to pair living organisms with synthetic materials to generate biocomposite materials with augmented function since living systems can provide highly-programmable and complex behavior. Engineered living materials have typically been fabricated using techniques in benign aqueous environments, limiting their application. In this work, biocomposite fabrication is demonstrated in which spores from polymer-degrading bacteria are incorporated into a thermoplastic polyurethane using high-temperature melt extrusion. Bacteria are engineered using adaptive laboratory evolution to improve their heat tolerance to ensure nearly complete cell survivability during manufacturing at 135 °C. Furthermore, the overall tensile properties of spore-filled thermoplastic polyurethanes are substantially improved, resulting in a significant improvement in toughness. The biocomposites facilitate disintegration in compost in the absence of a microbe-rich environment. Finally, embedded spores demonstrate a rationally programmed function, expressing green fluorescent protein. This research provides a scalable method to fabricate advanced biocomposite materials in industrially-compatible processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Improving Spectral Resolution from Real-time Evolution for Correlated Systems

Abstract The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In this work, we propose a computationally cheap, linear autoregressive machine learning-based framework to extend short-time and short-distance results over a wider range. We use the proposed method to extend the lesser Green’s function for both the Hubbard model and the much more computationally challenging Hubbard-extended Holstein model. This technique significantly improves both the frequency and momentum resolution of the single-particle removal spectrum $${\mathcal{A}}(k,\omega )$$ A ( k , ω ) , allowing the observation of otherwise obscured spectral features due to electron-phonon coupling.

Tang, Ta↗