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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

J -Resolved Molecular Fingerprinting by Parahydrogen Hyperpolarized Low-Field NMR

A J-resolved spectroscopy that depends on homonuclear scalar coupling in the strong-coupling regime and heteronuclear coupling in the weak regime expands complex peak patterns to a second axis. Hyperpolarization by Signal Amplification by Reversible Exchange (SABRE) enables the spectroscopy at a low magnetic field of 0.82 mT. Overlapping peaks of molecules such as 3-fluoropyridine and 3,5-difluoropyridine are resolved. Density matrix simulations of the 1 H and 19 F spins indicate a strong dependence on the signs and values of the J-coupling constants, including the homonuclear couplings that are not directly observable. The best matching peak positions and intensities predict coupling constants, including couplings between chemically equivalent nuclear spins, ranging in magnitude from 0.4 to 9.0 Hz for the two molecules. Simulations of other spin systems show unique patterns for molecules containing 1 H and 19 F or 13 C. The dependence of the J-resolved peak patterns on all coupling constants in a spin system presents a new modality for portable and inexpensive identification of molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Holographic Kolmogorov-Sinai entropy and the quantum Lyapunov spectrum

In classical chaotic systems the entropy, averaged over initial phase space distributions, follows a universal behavior. While approaching thermal equilibrium it passes through a stage where it grows linearly, while the growth rate, the Kolmogorov-Sinai entropy (rate), is given by the sum over all positive Lyapunov exponents. A natural question is whether a similar relation is valid for quantum systems. We argue that the Maldacena-Shenker-Stanford bound on quantum Lyapunov exponents implies that the upper bound on the growth rate of the entropy, averaged over states in Hilbert space that evolve towards a thermal state with temperature T, should be given by πT times the thermal state’s von Neumann entropy. Strongly coupled, large N theories with black hole duals should saturate the bound. To test this we study a large number of isotropization processes of random, spatially homogeneous, far from equilibrium initial states in large N, $\mathcal{N}$ = 4 Super Yang Mills theory at strong coupling and compute the ensemble averaged growth rate of the dual black hole’s apparent horizon area. We find both an analogous behavior as in classical chaotic systems and numerical evidence that the conjectured bound on averaged entropy growth is saturated granted that the Lyapunov exponents are degenerate and given by λ i = ±2πT. This fits to the behavior of classical systems with plus/minus symmetric Lyapunov spectra, a symmetry which implies the validity of Liouville’s theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Implications of the electron-phonon coupling in CuPb 9 ( PO 4 ) 6 O for superconductivity: An ab initio study

Here we report ab initio calculations of the electronic and vibrational properties in CuPb 9 (PO 4 ) 6 O, including the electron-phonon coupling strength via strong-coupling Migdal-Eliashberg theory. We verify the presence of appealing flat electronic bands near the Fermi level, a strong hybridization between the Cu 3d and O 2p states, and soft low-energy phonons, which can suggest high-temperature superconducting behavior. However, the electron-phonon coupling strength appears insufficient to overcome the Coulomb repulsion between an electron pair and thus does not support high-temperature superconductivity in CuPb 9 (PO 4 ) 6 O via the conventional electron-phonon Migdal-Eliashberg mechanism. Even neglecting Coulomb repulsion of the electron pair we find this electron-phonon coupling suggests a superconducting transition temperature of less than 2 K.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Counterion Control and the Spectral Signatures of Polarons, Coupled Polarons, and Bipolarons in Doped P3HT Films

When an electron is removed from a conjugated polymer, such as poly(3-hexylthiophene-2,5-diyl) (P3HT), the remaining hole and associated change in the polymer backbone structure from aromatic to quinoidal are referred to as a polaron. Bipolarons are created by removing the unpaired electron from an already-oxidized polymer segment. In electrochemically-doped P3HT films, polarons, and bipolarons are readily observed, but in chemically-doped P3HT films, bipolarons rarely form. This is explained by studying the effects of counterion position on the formation of polarons, strongly coupled polarons, and bipolarons using both spectroscopic and X-ray diffraction experiments and time-dependent density functional theory calculations. The counterion positions control whether two polarons spin-pair to form a bipolaron or whether they strongly couple without spin-pairing are found. When two counterions lie close to the same polymer segment, bipolarons can form, with an absorption spectrum that is blueshifted from that of a single polaron. Otherwise, polarons at high concentrations do not spin-pair, but instead J-couple, leading to a redshifted absorption spectrum. The counterion location needed for bipolaron formation is accompanied by a loss of polymer crystallinity. Finally, these results explain the observed formation order of single polarons, coupled single polarons, and singlet bipolarons in electrochemically- and chemically-doped conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Lepton-pair production at hadron colliders at N 3 LO in QCD

We compute for the first time the complete corrections at N 3 LO in the strong coupling constant to the inclusive neutral-current Drell-Yan process including contributions from both photon and Z-boson exchange. Our main result is the computation of the QCD corrections to the inclusive production cross section of an axial-vector boson to third order in the strong coupling in a variant of QCD with five massless quark flavours. Since the axial anomaly does not cancel for an odd number of flavours, we also consistently include non-decoupling effects in the top-quark mass through three loops. We perform a phenomenological study of our results, and we present for the first time predictions for the inclusive Drell-Yan process at the LHC at this order in QCD perturbation theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Violation of energy conditions and entropy production in holographic Bjorken flow

Here we demonstrate that a Bjorken expanding strongly coupled $\mathscr{N}$ = 4 supersymmetric Yang-Mills plasma can display dynamically driven violations of the dominant and also the weak energy condition during hydrodynamization. In addition, we find that a period of vanishing entropy production in far-from-equilibrium stages induces later violations of the dominant energy condition in the strongly coupled plasma. Such violations cannot occur in a classical description of hydrodynamization and suggest that the inclusion of quantum effects in transport can lead to new phenomena in these regimes, even for systems without anomalies or spin.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Ground-state order in magic-angle graphene at filling ν = - 3 : A full-scale density matrix renormalization group study

Here we investigate twisted bilayer graphene (TBG) at filling ν = -3 in the presence of realistic heterostrain. Strain amplifies the band dispersion and drives the system beyond the strong-coupling regime of previous theoretical studies. We use DMRG to conduct an unbiased, large-scale numerical calculations that include all spin and valley degrees of freedom, up to bond dimension χ = 24576. We establish a global phase diagram that unifies a number of theoretical and experimental results. Near zero strain we find an intervalley-coherent quantized anomalous Hall (QAH-IVC) state, a competitive strong-coupling order that evaded past numerical studies. A tiny strain around 0.05% drives a transition into an incommensurate Kekulé spiral (IKS) phase, supporting the mean-field prediction in [Kwan, Phys. Rev. X 11, 041063 (2021)2160-330810.1103/PhysRevX.11.041063]. Even higher strains above 0.2% favor a flavor-symmetric metallic order, which may explain metals found at ν = -3 in many experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Design and implementation of a J -coupled spectrometer for multidimensional structure and relaxation detection at low magnetic fields

In recent years, it has been realized that low and ultra-low field (mT-nT magnetic field range) nuclear magnetic resonance (NMR) spectroscopy can be used for molecular structural analysis. However, spectra are often hindered by lengthy acquisition times or require large sample volumes and high concentrations. Here, we report a low field (50 µT) instrument that employs a linear actuator to shuttle samples between a 1 T prepolarization field and a solenoid detector in a laboratory setting. The current experimental setup is benchmarked using water and 13 C-methanol with a single scan detection limit of 2x10 20 spins (3 μL, 55 M H 2 O) and detection of 2.9x10 19 (200 μL, 617 mM 13 C-methanol) spins with signal averaging. The system has a dynamic range of >3 orders of magnitude. Investigations of room-temperature relaxation dynamics of 13Cmethanol show that sample dilution can be used in lieu of sample heating to acquire spectra with linewidths comparable to high-temperature spectra. These results indicate that the T 1 and T 2 mechanisms are governed by both the proton exchange rate and the dissolved oxygen in the sample. Finally, a 2D correlation spectroscopy (COSY) experiment is reported, performed in the strong coupling regime that resolves the multiple resonances associated with the heteronuclear Jcoupling. The spectrum was collected using 10 times less sample and in less than half the time from previous reports in the strong coupling limit.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Integrability and Symmetries of Classical Geometries

This research project had two major objectives: advancement in constructing quantum theory of gravity and analytical understanding of strongly--coupled systems. The project contributed to advancing quantum theory of gravity by studying dynamics of black holes. A comprehensive analysis of excitations of rotating black holes in arbitrary dimensions has been performed, all solutions of Maxwell's equations as well as their generalizations to arbitrary p-forms in such backgrounds have been constructed, and a significant progress towards extension of these results to gravitational waves has been made. The project also advanced theoretical understanding of strongly-coupled theories by analyzing properties of exactly-solvable (integrable) models. A new method for solving dynamical equations for various fields in a large class of backgrounds without isometries has been developed, and this technique was used to extract spectra of supergravity modes in several integrable string theories. The analytical structure of large classes of integrable string theories has also been analyzed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Classical and quantum simulations of 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory at finite temperature and density

Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics with fundamental implications for condensed matter physics. Here, we simulate such systems using minimally entangled typical thermal state (METTS) approaches, which combine classical random sampling with imaginary-time evolution, implementable on either classical or quantum computers, to estimate thermal averages of observables. We study 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory coupled to spinless fermionic matter, which maps onto a local quantum spin chain. We benchmark both a classical matrix-product-state implementation of METTS and a recently proposed adaptive variational approach for near-term quantum devices, focusing on the equation of state and measures of fermion confinement. Of particular importance is the choice of basis for METTS sampling, which impacts both the sampling overhead and quantum circuit complexity. Our work sets the stage for future studies of strongly coupled gauge theories using classical and quantum hardware.

Chen, I-Chi [Iowa State Univ., Ames, IA (United St↗
DOE OSTI2025

Theoretical description of atomtronic Josephson junctions in an optical lattice

Experimental realizations of “atomtronic” Josephson junctions have recently been created in annular traps in relative rotation with respect to potential barriers that generate the weak links. If these devices are additionally subjected to an optical lattice potential, then they can incorporate strong-coupling Mott physics within the design, which can modify the behavior and can allow for interesting new configurations of barriers and of superfluid flow patterns. We examine theoretically the behavior of a Bose superfluid in an optical lattice in the presence of an annular trap and a barrier across the annular region which acts as a Josephson junction. As the superfluid is rotated, circulating super-currents appear. Beyond a threshold superfluid velocity, phase slips develop, which generate vortices. We use a finite temperature strong-coupling expansion about the mean-field solution of the Bose Hubbard model to calculate various properties of such devices. Additionally, we discuss some of the rich behavior that can result when there are Mott regions within the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases.

Topotactic transformations involve structural changes between related crystal structures due to a loss or gain of material while retaining a crystallographic relationship. The perovskite oxide La0.7Sr0.3CoO3 (LSCO) is an ideal system for investigating phase transformations due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to the oxygen stoichiometry. While the transition between cobaltite perovskite and brownmillerite (BM) phases has been widely reported, further reduction beyond the BM phase lacks systematic studies. In this paper, we study the evolution of the physical properties of LSCO thin films upon exposure to highly reducing environments. We observe the rarely reported crystalline Ruddlesden-Popper phase, which involves the loss of both oxygen anions and cobalt cations upon annealing where the cobalt is found as isolated Co ions or Co nanoparticles. First-principles calculations confirm that the concurrent loss of oxygen and cobalt ions is thermodynamically possible through an intermediary BM phase. The strong correlation of the magnetic and electronic properties to the crystal structure highlights the potential of utilizing ion migration as a basis for emerging applications such as neuromorphic computing.

Chiu, I-Ting↗
DOE OSTI2020

Moiré superconductivity

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about 10 –4 electrons per unit cell), these systems realize strong-coupling superconductivity, with the transition temperature being a large fraction of the Fermi energy $(T_C ~ 0.1_{ϵ_{F}})$. In this work, we propose a qualitative explanation for this remarkable phenomenon, highlighting similarities and qualitative differences with the conventional uniform high-density superconductivity. Most importantly, we find that periodic superimposed potential generically enhances local interactions relative to nonlocal (for instance, Coulomb) interactions. In addition, the density of states is enhanced as well, exponentially in modulation strength for low lying bands in some cases. Combination of these two effects makes moiré systems natural intermediate or strong-coupled superconductors, with potential for very high transition temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hybridized magnonic materials for THz frequency applications

The capability of magnons to hybridize and strongly couple with diverse excitations offers a promising avenue for realizing and controlling emergent properties that hold significant potential for applications in devices, circuits, and information processing. In this Letter, we present recent theoretical and experimental developments in magnon-based hybrid systems, focusing on the combination of magnon excitation in an antiferromagnet with other excitations, namely, plasmons in a topological insulator, phonons in a 2D antiferromagnetic (2D AFM), and photons. Here, the existence of THz frequency magnons, plasmons, and phonons makes magnon-based hybrid systems particularly appealing for high-operating-speed devices. In this context, we explore several directions to advance magnon hybrid systems, including strong coupling between a surface plasmon and magnon polariton in a topological insulator /AFM bilayer, a giant spin Nernst effect induced by magnon–phonon coupling in 2D AFMs, and control of magnon–photon coupling using spin torque.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pairing instability on a Luttinger surface: A non-Fermi liquid to superconductor transition and its Sachdev-Ye-Kitaev dual

Superconductivity results from an instability of the Fermi surface—contour of poles of the single-particle propagator—to an infinitesimally small attraction between electrons. Here, we instead discuss the analogous problem on a model Luttinger surface, or contour of zeros of the Green function. At zero temperature ($β → \infty$) and a critical interaction strength ($u_{c∞}$) characterized by the residue of self-energy pole, we find that the pair susceptibility diverges leading to a superconducting instability. We evaluate the pair fluctuation partition function and find that the spectral density in the normal state has an interaction-driven, power-law $\frac{1}{\sqrt{ω}}$ type, van-Hove singularity (vHS), indicating non-Fermi liquid (NFL) physics. Crucially, in the strong coupling limit ($βu \gg 1$), the leading-order fluctuation free-energy terms in the normal state of this NFL-SC transition resembles the equivalent [$\textit{O}(1)$] terms of the Sachdev-Ye-Kitaev (SYK) model. This free-energy contribution takes a simple form $–βF = βu_{c∞} – γ \text{ln}(βu_{c∞}$), where $\gamma$ is a constant equal to $\frac{1}{2}$. Weak impurity scattering ($τ \gg β^{–1}$) leaves the low-energy spectral density unaffected but leads to an interaction-driven enhancement of superconductivity. Our results in this work shed light on the role played by order-parameter fluctuations in providing the key missing link between Mott physics and strongly coupled toy models exhibiting gravity duals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Drag force to all orders in gradients

We study the energy loss of a heavy quark slowly moving through an evolving strongly coupled plasma. We use the linearized fluid/gravity correspondence to describe small perturbations of the medium flow with general spacetime dependence. This all order linearized hydrodynamics results in a drag force exerted on a heavy quark even when it is at rest with the fluid element. We show how the general contribution to the drag force can be derived order by order in the medium velocity gradients and provide explicit results valid up to the third order. We then obtain an approximate semi-analytic result for the drag force to all orders in the gradient expansion but linearized in the medium velocity. Thus, the effects of a class of hydrodynamic gradients on the drag force are re-summed, giving further insight into the dissipative properties of strongly coupled plasmas. The all order result allows us to study the drag force in the non-hydrodynamic regime of linear medium perturbations that vary rapidly in space and time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Simulating plasma wave propagation on a superconducting quantum chip

Quantum computers may one day enable the efficient simulation of strongly coupled plasmas that lie beyond the reach of classical computation in regimes where quantum effects are important and the scale separation is large. Here, in this article, we take a first step toward efficient simulation of quantum plasmas by demonstrating linear plasma wave propagation on a superconducting quantum chip. Using high-fidelity and highly expressive device-native gates, combined with an error-mitigation technique, we simulate the scattering of laser pulses from inhomogeneous plasmas. Our approach is made feasible by the identification of a suitable local spin model whose excitations mimic plasma waves, and whose circuit implementation requires a lower gate count than other proposed approaches that would require a future fault-tolerant quantum computer. This work opens avenues to study more complicated phenomena that cannot be simulated efficiently on classical computers, such as nonlinear quantum dynamics when strongly coupled plasmas are driven out of equilibrium.

general physics↗
DOE OSTI2023

Nucleon Resonance Electroexcitation Amplitudes and Emergent Hadron Mass

Understanding the strong interaction dynamics that govern the emergence of hadron mass (EHM) represents a challenging open problem in the Standard Model. In this paper we describe new opportunities for gaining insight into EHM from results on nucleon resonance (N*) electroexcitation amplitudes (i.e., γvpN* electrocouplings) in the mass range up to 1.8 GeV for virtual photon four-momentum squared (i.e., photon virtualities Q2) up to 7.5 GeV2 available from exclusive meson electroproduction data acquired during the 6-GeV era of experiments at Jefferson Laboratory (JLab). These results, combined with achievements in the use of continuum Schwinger function methods (CSMs), offer new opportunities for charting the momentum dependence of the dressed quark mass from results on the Q2-evolution of the γvpN* electrocouplings. This mass function is one of the three pillars of EHM and its behavior expresses influences of the other two, viz. the running gluon mass and momentum-dependent effective charge. A successful description of the Δ(1232)3/2+ and N(1440)1/2+ electrocouplings has been achieved using CSMs with, in both cases, common momentum-dependent mass functions for the dressed quarks, for the gluons, and the same momentum-dependent strong coupling. The properties of these functions have been inferred from nonperturbative studies of QCD and confirmed, e.g., in the description of nucleon and pion elastic electromagnetic form factors. Parameter-free CSM predictions for the electrocouplings of the Δ(1600)3/2+ became available in 2019. The experimental results obtained in the first half of 2022 have confirmed the CSM predictions. We also discuss prospects for these studies during the 12-GeV era at JLab using the CLAS12 detector, with experiments that are currently in progress, and canvass the physics motivation for continued studies in this area with a possible increase of the JLab electron beam energy up to 22 GeV. Such an upgrade would finally enable mapping of the dressed quark mass over the full range of distances (i.e., quark momenta) where the dominant part of hadron mass and N* structure emerge in the transition from the strongly coupled to perturbative QCD regimes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗