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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mechanistic origins of methyl-driven Overhauser DNP

The Overhauser effect in the dynamic nuclear polarization (DNP) of non-conducting solids has drawn much attention due to the potential for efficient high-field DNP as well as a general interest in the underlying principles that enable the Overhauser effect in small molecules. We recently reported the observation of 1 H and 2 H Overhauser effects in H 3 C- or D 3 C-functionalized Blatter radical analogs, which we presumed to be caused by methyl rotation. In this work, we look at the mechanism for methyl-driven Overhauser DNP in greater detail, considering methyl librations and tunneling in addition to classical rotation. Here, we predict the temperature dependence of these mechanisms using density functional theory and spin dynamics simulations. Comparisons with results from ultralow-temperature magic angle spinning-DNP experiments revealed that cross-relaxation at temperatures above 60 K originates from both libration and rotation, while librations dominate at lower temperatures. Due to the zero-point vibrational nature of these motions, they are not quenched by very low temperatures, and methyl-driven Overhauser DNP is expected to increase in efficiency down to 0 K, predominantly due to increases in nuclear relaxation times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Magnetic field frustration of the metal-insulator transition in V 2 O 3

Despite decades of efforts, the origin of metal-insulator transitions (MITs) in strongly correlated materials remains one of the main long-standing problems in condensed-matter physics. An archetypal example is V 2 O 3 , which undergoes simultaneous electronic, structural, and magnetic phase transitions. This remarkable feature highlights the many degrees of freedom at play in this material. In this work, acting solely on the magnetic degree of freedom, we reveal an anomalous feature in the electronic transport of V 2 O 3 : On cooling, the magnetoresistance changes from positive to negative values well above the MIT temperature, and shows divergent behavior at the transition. In this work, the effects are attributed to the magnetic field quenching antiferromagnetic fluctuations above the Néel temperature $T_N$, and preventing long-range antiferromagnetic ordering below $T_N$. In both cases, suppressing the antiferromagnetic ordering prevents the opening of the incipient electronic gap. This interpretation is supported by Hubbard model calculations which fully reproduce the experimental behavior. Our study sheds light on this classic problem providing a clear and physical interpretation of the nature of the metal-insulator transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Deformed Fredkin model for the ν = 5 / 2 Moore-Read state on thin cylinders

We propose a frustration-free model for the Moore-Read quantum Hall state on sufficiently thin cylinders with circumferences ≲ 7 magnetic lengths. While the Moore-Read Hamiltonian involves complicated long-range interactions between triplets of electrons in a Landau level, our effective model is a simpler one-dimensional chain of qubits with deformed Fredkin gates. We show that the ground state of the Fredkin model has high overlap with the Moore-Read wave function and accurately reproduces the latter's entanglement properties. Moreover, we demonstrate that the model captures the dynamical response of the Moore-Read state to a geometric quench, induced by suddenly changing the anisotropy of the system. We elucidate the underlying mechanism of the quench dynamics and show that it coincides with the linearized bimetric field theory. The minimal model introduced here can be directly implemented as a first step towards quantum simulation of the Moore-Read state, as we demonstrate by deriving an efficient circuit approximation to the ground state and implementing it on an IBM quantum processor. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Logarithmic profile of temperature in sheared and unstably stratified atmospheric boundary layers

The impact of buoyancy on the mean velocity, temperature, and scalar concentration profiles in the lower atmosphere is typically investigated within the framework of Monin-Obukhov similarity theory (MOST). MOST is the theoretical foundation for parametrizing surface-atmosphere exchanges in nearly all weather, climate, and hydrological models.According to MOST, the classic logarithmic profiles of mean velocity and temperature break down as the buoyancy effects become important. However, recent studies on turbulent Rayleigh-Bénard convection and natural convection along vertical walls suggest that the mean temperature in the near-surface region still follows a logarithmic profile.Motivated by these new results, we study the mean potential temperature profile in sheared and unstably stratified atmospheric boundary layers using direct numerical simulations and field observations. We find that the mean potential temperature profile remains logarithmic across a wide range of stability parameters, which characterizes the relative importance of buoyancy versus shear effects. Compared to MOST, our results suggest that the buoyancy force does not modify the logarithmic nature of the mean potential temperature profile, but instead modulates its slope, which is no longer universal and differs from 1/κ,whereκisthe von Kármán constant. Furthermore, this study provides another perspective on scalar turbulence in the atmospheric boundary layer

58 GEOSCIENCES↗
DOE OSTI2023

The inflated Chern-Simons number in spectator chromo-natural inflation

The chromo-natural inflation (CNI) scenario predicts a potentially detectable chiral gravitational wave signal, generated by a Chern-Simons coupling between a rolling scalar axion field and an SU(2) gauge field with an isotropy-preserving classical background during inflation. However, the generation of this signal requires a very large integer Chern-Simons level, which can be challenging to explain or embed in a UV-complete model. We show that this challenge persists in the phenomenologically viable spectator field CNI (S-CNI) model. Furthermore, we show that a clockwork scenario giving rise to a large integer as a product of small integers can never produce a Chern-Simons level large enough to have successful S-CNI phenomenology. We briefly discuss other constraints on the model, both in effective field theory based on partial-wave unitarity bounds and in quantum gravity based on the Weak Gravity Conjecture, which may be relevant for further explorations of alternative UV completions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Electro-optical measurement of intense electric field on a high energy pulsed power accelerator

We describe a direct electro-optical approach to measuring a strong 118 MV/m narrow pulse width (~ 33 ns) electric field in the magnetically insulated transmission line (MITL) of a pulsed power accelerator. To date, this is the highest direct external electric field measured electro-optically in a pulsed power accelerator, and it is between two to three orders of magnitude higher than values reported in comparable high energy scientific experiments. The MITL electric field is one of the most important operating parameters in an accelerator and is critical to understanding the properties of the radiation output. However, accurately measuring these high fields using conventional pulsed power diagnostics is difficult due to the strength of interfering particles and fields. Our approach uses a free-space laser beam with a dielectric crystal sensor that is highly immune to electromagnetic interference and does not require an external calibration. Here we focus on device theory, operating parameters, laboratory and pulsed power accelerator experiments as well as challenges that were overcome in the measurement environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evolution of 1 / f Flux Noise in Superconducting Qubits with Weak Magnetic Fields

The microscopic description of 1/f magnetic flux noise in superconducting circuits has remained an open question for several decades despite extensive experimental and theoretical investigation. Recent progress in superconducting devices for quantum information has highlighted the need to mitigate sources of qubit decoherence, driving a renewed interest in understanding the underlying noise mechanism(s). Though a consensus has emerged attributing flux noise to surface spins, their identity and interaction mechanisms remain unclear, prompting further study. Here, we apply weak in-plane magnetic fields to a capacitively shunted flux qubit (where the Zeeman splitting of surface spins lies below the device temperature) and study the flux-noise-limited qubit dephasing, revealing previously unexplored trends that may shed light on the dynamics behind the emergent 1/f noise. Notably, we observe an enhancement (suppression) of the spin-echo (Ramsey) pure-dephasing time in fields up to B = 100 G. With direct noise spectroscopy, we further observe a transition from a 1/f to approximately Lorentzian frequency dependence below 10 Hz and a reduction of the noise above 1 MHz with increasing magnetic field. Here, we suggest that these trends are qualitatively consistent with an increase of spin cluster sizes with magnetic field. These results should help to inform a complete microscopic theory of 1/f flux noise in superconducting circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A cosmic microscope for the preheating era

Light fields with spatially varying backgrounds can modulate cosmic preheating, and imprint the nonlinear effects of preheating dynamics at tiny scales on large scale fluctuations. This provides us a unique probe into the preheating era which we dub the “cosmic microscope”. We identify a distinctive effect of preheating on scalar perturbations that turns the Gaussian primordial fluctuations of a light scalar field into square waves, like a diode. The effect manifests itself as local non-Gaussianity. We present a model, “modulated partial preheating”, where this nonlinear effect is consistent with current observations and can be reached by near future cosmic probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

First-principles molten salt phase diagrams through thermodynamic integration

Precise prediction of phase diagrams in molecular dynamics simulations is challenging due to the simultaneous need for long time and large length scales and accurate interatomic potentials. Here, we show that thermodynamic integration from low-cost force fields to neural network potentials trained using density-functional theory (DFT) enables rapid first-principles prediction of the solid–liquid phase boundary in the model salt NaCl. We use this technique to compare the accuracy of several DFT exchange–correlation functionals for predicting the NaCl phase boundary and find that the inclusion of dispersion interactions is critical to obtain good agreement with experiment. Importantly, our approach introduces a method to predict solid–liquid phase boundaries for any material at an ab initio level of accuracy, with the majority of the computational cost at the level of classical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nature of the nonequilibrium phase transition in the non-Markovian driven Dicke model

The Dicke model famously exhibits a phase transition to a superradiant phase with a macroscopic population of photons and is realized in multiple settings in open quantum systems. In this paper, we study a variant of the Dicke model where the cavity mode is lossy due to the coupling to a Markovian environment while the atomic mode is coupled to a colored bath. We analytically investigate this model by inspecting its low-frequency behavior via the Schwinger-Keldysh field theory and carefully examine the nature of the corresponding superradiant phase transition. Integrating out the fast modes, we can identify a simple effective theory allowing us to derive analytical expressions for various critical exponents including the dynamical exponent. We find excellent agreement with previous numerical results when the non-Markovian bath is at zero temperature; however, contrary to these studies, our low-frequency approach reveals that the same exponents govern the critical behavior when the colored bath is at finite temperature unless the chemical potential is zero. Furthermore, we show that the superradiant phase transition is classical in nature, while it is genuinely nonequilibrium. In this work, we derive a fractional Langevin equation and conjecture the associated fractional Fokker-Planck equation that captures the system's long-time memory as well as its nonequilibrium behavior. Finally, we consider finite-size effects at the phase transition and identify the finite-size scaling exponents, unlocking a rich behavior in both statics and dynamics of the photonic and atomic observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. I. Axial gauge

Here, tools necessary for quantum simulations of 1+1 dimensional quantum chromodynamics are developed. When formulated in axial gauge and with two flavors of quarks, this system requires 12 qubits per spatial site with the gauge fields included via nonlocal interactions. Classical computations and D-wave’s quantum annealer advantage are used to determine the hadronic spectrum, enabling a decomposition of the masses and a study of quark entanglement. Color “edge” states confined within a screening length of the end of the lattice are found. IBM’s seven-qubit quantum computers, ibmq_jakarta and ibm_perth, are used to compute dynamics from the trivial vacuum in one-flavor QCD with one spatial site. More generally, the Hamiltonian and quantum circuits for time evolution of 1+1 dimensional SU(N c ) gauge theory with Nf flavors of quarks are developed, and the resource requirements for large-scale quantum simulations are estimated.

1+1 dimensions↗
DOE OSTI2022

Thermalization and hydrodynamics of two-dimensional quantum field theories

We consider 2d QFTs as relevant deformations of CFTs in the thermodynamic limit. Using causality and KPZ universality, we place a lower bound on the timescale characterizing the onset of hydrodynamics. The bound is determined parametrically in terms of the temperature and the scale associated with the relevant deformation. This bound is typically much stronger than \frac{1}{T} 1 T , the expected quantum equilibration time. Subluminality of sound further allows us to define a thermodynamic C C -function, and constrain the sign of the T\bar T T T ‾ term in EFTs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

Large-scale simulations with complex electron interactions remain one of the greatest challenges for atomistic modelling. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study technologically relevant phenomena. Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li x MnO 2 , the finite temperature phase diagram for Li x FePO 4 and Li diffusion in garnet conductors. We highlight the significance of charge information for capturing appropriate chemistry and provide insights into ionic systems with additional electronic degrees of freedom that cannot be observed by previous MLIPs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Generalized symmetries of the graviton

We find the set of generalized symmetries associated with the free graviton theory in four dimensions. These are generated by gauge invariant topological operators that violate Haag duality in ring-like regions. As expected from general QFT grounds, we find a set of “electric” and a dual set of “magnetic” topological operators and compute their algebra. To do so, we describe the theory using phase space gauge-invariant electric and magnetic dual variables constructed out of the curvature tensor. Electric and magnetic fields satisfy a set of constraints equivalent to the ones of a stress tensor of a 3d CFT. The constraints give place to a group $\mathbb{R}^{20}$ of topological operators that are charged under space-time symmetries. Finally, we discuss similarities and differences between linearized gravity and tensor gauge theories that have been introduced recently in the context of fractonic systems in condensed matter physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Inference of gravitational field superposition from quantum measurements

Experiments are beginning to probe the interaction of quantum particles with gravitational fields beyond the uniform-field regime. In nonrelativistic quantum mechanics, the gravitational field in such experiments can be written as a superposition state. We empirically demonstrate that semiclassical theories of gravity can avoid gravitational superposition states only by decoupling the gravitational field energy from the quantum particle’s time evolution. Furthermore, such theories must specify a preferred quantum reference frame in which the equations of motion are valid. To the extent that these properties are theoretically implausible, recent experiments provide indirect evidence that gravity has quantum features. Proposed experiments with superposed gravitational sources would provide even stronger evidence that gravity is nonclassical.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Excitonic density wave and spin-valley superfluid in bilayer transition metal dichalcogenide

Artificial moiré superlattices in 2 d van der Waals heterostructures are a new venue for realizing and controlling correlated electronic phenomena. Recently, twisted bilayer WSe 2 emerged as a new robust moiré system hosting a correlated insulator at moiré half-filling over a range of twist angle. In this work, we present a theory of this insulating state as an excitonic density wave due to intervalley electron–hole pairing. We show that exciton condensation is strongly enhanced by a van Hove singularity near the Fermi level. Our theory explains the remarkable sensitivity of the insulating gap to the vertical electric field. In contrast, the gap is weakly reduced by a perpendicular magnetic field, with quadratic dependence at low field. The different responses to electric and magnetic field can be understood in terms of pair-breaking versus non-pair-breaking effects in a BCS analog of the system. We further predict superfluid spin transport in this electrical insulator, which can be detected by optical spin injection and spatial-temporal imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

What can be measured asymptotically?

We consider asymptotic observables in quantum field theories in which the S-matrix makes sense. We argue that in addition to scattering amplitudes, a whole compendium of inclusive observables exists where the time-ordering is relaxed. These include expectation values of electromagnetic or gravitational radiation fields as well as out-of-time-order amplitudes. We explain how to calculate them in two ways: by relating them to amplitudes and products of amplitudes, and by using a generalization of the LSZ reduction formula. As an application, we discuss one-loop master integrals contributing to gravitational radiation in the post-Minkowski expansion, emphasizing the role of classical cut contributions and highlighting the different infrared physics of in-in observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Optimal choice of multiple line-of-sight measurements determining plasma hotspot velocity at the National Ignition Facility

The measurement of plasma hotspot velocity provides an important diagnostic of implosion performance for inertial confinement fusion experiments at the National Ignition Facility. The shift of the fusion product neutron mean kinetic energy as measured along multiple line-of-sight time-of-flight spectrometers provides velocity vector components from which the hotspot velocity is inferred. Multiple measurements improve the hotspot velocity inference; however, practical considerations of available space, operational overhead, and instrumentation costs limit the number of possible line-of-sight measurements. Here, we propose a solution to this classical “experiment design” problem that optimizes the precision of the velocity inference for a limited number of measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗