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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ferrimagnetic 120 ° magnetic structure in Cu 2 OSO 4

We report magnetic properties of a 3d 9 (Cu 2+ ) magnetic insulator Cu 2 OSO 4 measured on both powder and single crystal. The magnetic atoms of this compound form layers whose geometry can be described either as a system of chains coupled through dimers or as a kagome lattice where every third spin is replaced by a dimer. Specific heat and DC susceptibility show a magnetic transition at 20 K, which is also confirmed by neutron scattering. Magnetic entropy extracted from the specific heat data is consistent with an S=1/2 degree of freedom per Cu 2+ , and so is the effective moment extracted from DC susceptibility. The ground state has been identified by means of neutron diffraction on both powder and single crystal and corresponds to an ~120° spin structure in which ferromagnetic intradimer alignment results in a net ferrimagnetic moment. No evidence is found for a change in lattice symmetry down to 2 K. Finally, our results suggest that Cu 2 OSO 4 represents a type of model lattice with frustrated interactions where interplay between magnetic order, thermal and quantum fluctuations can be explored.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Direct probing of strong magnon–photon coupling in a planar geometry

We demonstrate direct probing of strong magnon–photon coupling using Brillouin light scattering (BLS) spectroscopy in a planar geometry. The magnonic hybrid system comprises a split-ring resonator loaded with epitaxial yttrium iron garnet thin films of 200 nm and 2.46 μm thickness. Here, the BLS measurements are combined with microwave spectroscopy measurements where both biasing magnetic field and microwave excitation frequency are varied. The cooperativity for the 200 nm-thick YIG films is 1.1, and larger cooperativity of 29.1 is found for the 2.46 μm-thick YIG film. We show that BLS is advantageous for probing the magnonic character of magnon–photon polaritons, while microwave absorption is more sensitive to the photonic character of the hybrid excitation. A miniaturized, planar device design is imperative for the potential integration of magnonic hybrid systems in future coherent information technologies, and our results are a first stepping stone in this regard. Furthermore, successfully detecting the magnonic hybrid excitation by BLS is an essential step for the up-conversion of quantum signals from the microwave to the optical regime in hybrid quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding

We launched a combined negative ion photoelectron spectroscopy and multiscale theoretical investigation on the geometric and electronic structures of a series of acetonitrile-solvated dodecaborate clusters, i.e., B 12 H 12 2- ·nCH 3 CN (n = 1–4). The electron binding energies of B 12 H 12 2- ·nCH 3 CN are observed to increase with cluster size, suggesting their enhanced electronic stability. B3LYP-D3(BJ)/ma-def2-TZVP geometry optimizations indicate each acetonitrile molecule binds to B 12 H 12 2- via a threefold dihydrogen bond (DHB) B3–H3 ⋮⋮⋮ H3C–CN unit, in which three adjacent nucleophilic H atoms in B 12 H 12 2- interact with the three methyl hydrogens of acetonitrile. The structural evolution from n = 1 to 4 can be rationalized by the surface charge redistributions through the restrained electrostatic potential analysis. Notably, a super-tetrahedral cluster of B 12 H 12 2- solvated by four acetonitrile molecules with 12 DHBs is observed. The post-Hartree–Fock domain-based local pair natural orbital- coupled cluster singles, doubles, and perturbative triples [DLPNO-CCSD(T)] calculated vertical detachment energies agree well with the experimental measurements, confirming the identified isomers as the most stable ones. Furthermore, the nature and strength of the intermolecular interactions between B 12 H 12 2- and CH 3 CN are revealed by the quantum theory of atoms-in-molecules and the energy decomposition analysis. Ab initio molecular dynamics simulations are conducted at various temperatures to reveal the great kinetic and thermodynamic stabilities of the selected B 12 H 12 2- ·CH 3 CN cluster. The binding motif in B 12 H 12 2- ·CH 3 CN is largely retained for the whole halogenated series B 12 X 12 2- ·CH 3 CN (X = F–I). This study provides a molecular-level understanding of structural evolution for acetonitrile-solvated dodecaborate clusters and a fresh view by examining acetonitrile as a real hydrogen bond (HB) donor to form strong HB interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Precise 2D electric field density simulations for superconducting quantum devices

Dielectric loss due to two-level systems is a limiting factor for superconducting qubit relaxation times. These losses arise mostly from nanometer-scale interfacial defect regions in superconducting devices with planar dimensions of microns to millimeters, thus making it resource intensive to accurately simulate the electric field density in these regions with traditional electromagnetic solvers. In this work, we demonstrate a fast boundary integral equation solver that allows precise simulation of electric field density in these thin regions, showing a speedup of around two orders of magnitude over traditional solvers, with relative errors around $10^{-7}$ for a ten-minute solution runtime. By computing participation ratios through Green's first identity without squaring the electric field, our approach is less susceptible to the field singularities near conductor corners. We apply this solver to a basic untrenched coplanar waveguide cross-section, showing that the common assumption of participation ratio linearity with dielectric constant holds well for some interfaces and not others; in particular, while the metal-air (MA) top and corner follow this linear relationship strongly, the MA sidewall does not. We then compare isotropic and anisotropic etching, showing that the MA sidewall and the metal-air-substrate triple junction are the most strongly affected. We are currently leveraging this solver to explore geometries that will uniquely isolate the participation ratios of the different dielectrics. Finally, we are working to combine this solver framework with a full 3D microwave solver to accurately calculate participation ratios for the thin dielectrics that are known sources of loss in superconducting qubits.

Gimbutas, Z. [NIST, Boulder] (ORCID:00000003320982↗
DOE OSTI2021

Impacts of random filling on spin squeezing via Rydberg dressing in optical clocks

Here, we analyze spin squeezing via Rydberg dressing in optical lattice clocks with random fractional filling. We compare the achievable clock stability in different lattice geometries, including unity-filled tweezer clock arrays and fractionally filled lattice clocks with varying dimensionality. We provide practical considerations and useful tools in the form of approximate analytical expressions and fitting functions to aid in the experimental implementation of Rydberg-dressed spin squeezing. We demonstrate that spin squeezing via Rydberg dressing in one-, two-, and three-dimensional optical lattices can provide significant improvements in stability in the presence of random fractional filling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH 3 (A) leading to the NH(X 3 Σ – , a 1 Δ) + H 2 channel

Here we simulate the photodissociation of NH 3 originating from its first excited singlet state S 1 into the NH 2 + H (radical) and NH + H 2 (molecular) channels. The states considered are the ground singlet state S 0 , the first excited singlet state S 1 and the lowest-lying triplet state T 1 , which permit for the first time a uniform treatment of the internal conversion and intersystem crossing. The simulations are based on a diabatic potential energy matrix (DPEM) of S 0 , S 1 coupled by a conical intersection seam, as well as a potential energy surface (PES) for T 1 coupled by spin-orbit coupling (SOC) to the two singlet states. The DPEM and PES are fitted to ab initio electronic structure data (ESD) including energies, energy gradients, and derivative couplings. The DPEM also defines an adiabatic to diabatic state (AtD) transformation, which is used to transform the singular adiabatic SOC into a smooth function of the nuclear coordinates in the diabatic representation, allowing the diabatic SOC to be fit to an analytical functional form. ESD and SOC data obtained from these surfaces can serve as input for either quantum or semi-classical characterization of the nonadiabatic dynamics. Using the SHARC suite of programs, nonadiabatic simulations based on over 40 000 semi-classical trajectories assess the convergence of our results. The production of NH + H 2 is not direct, but is only achieved through a quasi-statistical dissociation mechanism after internal conversion to the ground electronic state. This leads to a much lower yield comparing with the main NH 2 + H channel. The NH(X 3 Σ_) radical produced through the intersystem crossing from S 0 to T 1 is rare (~0.2%) compared to NH(a 1 Δ) due to the process being spin forbidden.

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

The coupled SYK model at finite temperature

Sachdev-Ye-Kitaev (SYK) model, which describes N randomly interacting Majorana fermions in 0+1 dimension, is found to be an solvable UV-complete toy model for holographic duality in nearly AdS 2 dilaton gravity. Ref. [1] proposed a modified model by coupling two identical SYK models, which at low-energy limit is dual to a global AdS 2 geometry. This geometry is an “eternal wormhole" because the two boundaries are causally connected. Increasing the temperature drives a Hawking-Page like transition from the eternal wormhole geometry to two disconnected black holes with coupled matter field. To gain more understanding of the coupled SYK model, in this work, we study the finite temperature spectral function of this system by numerical solving the Schwinger-Dyson equation in real-time. We find in the low-temperature phase the system is well described by weakly interacting fermions with renormalized single-particle gap, while in the high temperature phase the system is strongly interacting and the single-particle peaks merge. We also study the q dependence of the spectral function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Coarse-grained fixed-point tensor networks and holographic reflected entropy in 3D gravity

We use the framework of fixed-point BCFT tensor networks to present a microscopic CFT derivation of the correspondence between reflected entropy (RE) and entanglement wedge cross section (EW) in AdS 3 /CFT 2 , for both bipartite and multipartite settings. These fixed-point tensor networks, obtained by triangulating Euclidean CFT path integrals, allow us to explicitly construct the canonical purification via cutting-and-gluing CFT path integrals. Employing modular flow in the large-c limit, we demonstrate that these intrinsic CFT manipulations reproduce bulk geometric prescriptions, without assuming the AdS/CFT dictionary. The emergence of bulk geometry is traced to coarse-graining over heavy states in the large-c limit. Universal coarse-grained BCFT data for compact 2D CFTs, through the relation to Liouville theory with ZZ boundary conditions, yields hyperbolic geometry on the Cauchy slice. The corresponding averaged replica partition functions reproduce all candidate EWs, arising from different averaging patterns, with the dominant one providing the correct RE and EW. In this way, many heuristic tensor-network intuitions in toy models are made precise and established directly from intrinsic CFT data.

AdS-CFT correspondence↗
DOE OSTI2021

Interfacial and Confinement-Mediated Organization of Gas Hydrates, Water, Organic Fluids, and Nanoparticles for the Utilization of Subsurface Energy and Geological Resources

Harnessing the subsurface geologic environments in an efficient and environmentally sustainable manner is challenged by uncertainties associated with predicting the fate of fluids and sustaining porosity and permeability in subsurface geologic environments. Some of these uncertainties arise from confined and interfacially induced structures of fluids in subsurface geologic environments. The formation of gas hydrates, phase transitions of confined fluids, assembly and deposition of heavy hydrocarbons, and the agglomeration and fate of nanoparticles in confined environments are summarized in this review. Nanoscale confinement contributes to anisotropic structures and dynamics of fluids, which is the basis for anomalous phase transition thermodynamics, reactivity, transport, and geomechanical behavior. In this review, we discuss the structures of confined fluids and deviation in observed properties from bulk fluids. The factors influencing the structures of confined fluids can be generally divided into two groups: (a) pore characteristics including pore size, pore surface chemistry, and pore geometry and (b) confined fluid/solid characteristics such as molecular structure, concentrations, charges, pore filling, and presence of additives. Scientific advancements and knowledge gaps in our understanding of the structures of confined fluids and the associated differences in observed properties compared to bulk fluids are discussed. Here, the phenomena discussed in this review are of particular relevance to our efforts in harnessing the subsurface environments for a low carbon future by increasing the utilization of geothermal energy, using CO 2 as a working fluid, and storing CO 2 in subsurface geologic environments.

42 ENGINEERING↗
DOE OSTI2022

High gradient off-axis coupled C-band Cu and CuAg accelerating structures

Here, we report the high gradient testing results of two single-cell off-axis coupled standing wave accelerating structures. Two brazed standing wave off-axis coupled structures with the same geometry were tested: one made of pure copper (Cu) and one made of a copper–silver (CuAg) alloy with a silver concentration of 0.08%. A peak surface electric field of 450 MV/m was achieved in the CuAg structure for a klystron input power of 14.5 MW and a 1 μs pulse length, which was 25% higher than the peak surface electric field achieved in the Cu structure. The superb high gradient performance was achieved because of the two major optimizations in the cavity's geometry: (1) the shunt impedance of the cavity was maximized for a peak surface electric field to accelerating gradient ratio of ~2 for a fully relativistic particle, and (2) the peak magnetic field enhancement due to the input coupler was minimized to limit pulse heating. These tests allow us to conclude that C-band accelerating structures can operate at peak fields similar to those at higher frequencies while providing a larger beam iris for improved beam transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Boundary-induced classical generalized Gibbs ensemble with angular momentum

We investigate how confinement geometry leads to the emergence of a Generalized Gibbs Ensemble (GGE) in classical systems. Unlike the standard Gibbs ensemble, the GGE includes additional conserved quantities, such as angular momentum, that arise from boundary-induced symmetries. Using analytical arguments based on the maximum entropy principle, we show that circular boundaries preserve angular momentum and drive the system toward a chiral, non-ergodic GGE that violates time-reversal symmetry. This ensemble differs fundamentally from the Gibbs case, producing near-boundary condensation and revealing how geometry alone can alter thermal equilibration. To quantify these effects, we introduce an order parameter measuring deviations from Gibbs behavior and demonstrate that conventional Monte Carlo methods must incorporate angular momentum conservation under such conditions. Our study highlights how geometric constraints shape non-equilibrium statistical ensembles and lead to subtle departures from the Bohr-van Leeuwen theorem. These predictions are validated through detailed simulations of confined classical hard-disk gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Chaos and complementarity in de Sitter space

We consider small perturbations to a static three-dimensional de Sitter geometry. For early enough perturbations that satisfy the null energy condition, the result is a shockwave geometry that leads to a time advance in the trajectory of geodesics crossing it. This brings the opposite poles of de Sitter space into causal contact with each other, much like a traversable wormhole in Anti-de Sitter space. In this background, we compute out-of-time-order correlators (OTOCs) to asses the chaotic nature of the de Sitter horizon and find that it is maximally chaotic: one of the OTOCs we study decays exponentially with a Lyapunov exponent that saturates the chaos bound. We discuss the consequences of our results for de Sitter complementarity and inflation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure

The reaction mechanism of biomass decomposition by xylanases remains the subject of debate. Here, to clarify the mechanism, we investigated the glycosylation step of GH11 xylanase, an enzyme that catalyzes the hydrolysis of lignocellulosic hemicellulose (xylan). Making use of a recent neutron crystal structure, which revealed the protonation states of relevant residues, we used ab initio quantum mechanics/molecular mechanics (QM/MM) calculations to determine the detailed reaction mechanism of the glycosylation step. In particular, our focus is on the controversial question of whether or not an oxocarbenium ion intermediate is formed on the reaction pathway. The calculations support the validity of a basic retaining mechanism within a double-displacement scheme. The estimated free energy barrier of this reaction is ~18 kcal/mol with QM/MM-CCSD(T)/6-31(+)G**//MP2/6-31+G**/AMBER calculations, and the rate-determining step of the glycosylation is scission of the glycosidic bond after proton transfer from the acidic Glu177. The estimated lifetime of the oxocarbenium ion intermediate (on the order of tens of ps) and the secondary kinetic isotope effect suggest that there is no accumulation of this intermediate on the reaction path, although the intermediate can be transiently formed. In the enzyme–substrate (ES) complex, the carbohydrate structure of the xylose residue at the -1 subsite has a rather distorted (skewed) geometry, and this xylose unit at the active site has an apparent half-chair conformation when the oxocarbenium ion intermediate is formed. The major catalytic role of the protein environment is to orient residues that take part in the initial proton transfer. Because of a fine alignment of catalytic residues, the enzyme can accelerate the glycosylation reaction without paying a reorganization energy penalty.

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

Quantifying unitary flow efficiency and entanglement for many-body localization

Holography tells us that there should be a mapping between a boundary Hamiltonian and bulk degrees of freedom. We probe the bulk geometry of the Wegner Wilson Flow (WWF) in the context of many-body localization by addressing efficiency and bulk entanglement growth measures through approximating upper bounds on the boundary entanglement entropy. Here, we connect these upper bounds to the Fubini-Study metric and clarify how a central quantity, the information fluctuation complexity, distinguishes bulk unitary rotation from entanglement production. We also give a short new proof of the small incremental entangling theorem in the absence of ancillas, achieving a dimension independent, universal factor of c = 2.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A polarization-switch effect of silicon crystals under multiple-beam diffraction geometry

On the basis of rigorous dynamical-theory calculations, a complete X-ray polarization-switch effect of silicon crystals at the exact multiple-beam diffraction condition is demonstrated in this paper. The underlying physical mechanism of this unique phenomenon can be revealed using a simple multiple-wave propagation and interference model. The constructive and destructive interference of the multiple detoured-diffraction beams along the direction of the primary diffracted beam directly leads to the complete polarization switch. This phenomenon can be realized using both synchrotron and laboratory X-ray sources at many discrete wavelengths, and used to design a novel crystal-based polarizer to achieve a 90° polarization rotation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Extreme confinement of hydrogen gas within fullerenelike nanoporous carbon

Nanoporous carbons and carbon nanostructures can store hydrogen at cryogenic temperatures but lack the volumetric and gravimetric capacity to be industrially significant. Recent inelastic neutron scattering experiments suggest a highly dense phase of hydrogen at temperatures well above the melting point of solid hydrogen. However, it remains unclear how pore geometry and intermolecular interactions enable these dense phases to exist, with dispersion (van der Waals) or electrostatic/induction suggested to be the key effects in slit and curved pores but their relative contributions have yet to be quantified. In this paper, we perform benchmark electronic structure calculations allowing the interactions between planar and curved aromatic molecules with hydrogen to be accurately determined. Dispersion was found to dominate over electrostatic and inductive effects with some many-body charge transfer (Dobson type-A) effects needed to capture the most highly curved structures. Density functional methods that include type-A many-body effects were found to accurately describe the intermolecular interactions at a fraction of the cost of coupled-cluster simulations and these approaches were used to calculate the energies inside large carbon bowl and slit pores. The interaction energies inside the bowl pores were found to depend on the orientation of the hydrogen molecule. This rotational barrier, modeled as a quantum hindered rotor, could reproduce the peak splitting observed in inelastic neutron scattering experiments, with weak splitting arising from bowl-like fullerene pores and strong splitting from highly confining nanotubelike pores. Increasing the fraction of such curved pores in nanoporous carbons may therefore offer a pathway to enhance their hydrogen-storage capacity. Moreover, the preferential adsorption of ortho hydrogen on nanotubelike pores could enable the storage of high-density hydrogen without the need to remove heat produced during the ortho-para hydrogen conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological magnons and topological electronic properties in metallic Kagome magnets

The primary goal of this project is to study metallic Kagome magnets that potentially host topological electronic properties and topological magnetic excitations, aiming to understand the effect of lattice geometry on topological character of magnons and electronic bands and to study the interplay between magnetism and topological electronic properties. Through this DOE-funded research program, we have unraveled novel electronic and thermoelectric properties of RMn 6 Sn 6 (R = Y, Tb, and Er) and Fe 3 Ge Kagome magnets, including anomalous Hall effect and anomalous Nernst effect, which are associated with the Berry curvature contribution from the massive Dirac gaps in the 3D momentum space. In addition, we have also revealed topological Hall effect and topological Nernst effect, and we ascribed these phenomena to the Berry curvature associated with the magnetic field-induced non-zero scalar spin chirality. These features highlight the synergic effects of the Berry phases in both momentum space and real space of Kagome magnets, which render them excellent candidates for room-temperature electronic and thermoelectric applications based on transverse transport. In addition, through this program we have also study novel thermal transport properties of quantum materials by probing the thermal Hall effect, which can provide crucial insights into nontrivial topological character and chirality of quasiparticles like magnons and magnon-polarons. This report provides an overview of some project activities related to these accomplishments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Enhanced intersystem crossing of boron dipyrromethene by TEMPO radical

Radical enhanced intersystem crossing (EISC) of organic chromophores is an important approach to generate a long-lived triplet state for various electronic and optoelectronic applications. However, structural factors and design rules to promote EISC are not entirely clear. In this work, we report a series of boron dipyrromethene (BODIPY) derivatives covalently linked with a 2,2,6,6-tetramethyl-1-piperidinyloxyl (TEMPO) radical with varying distances and topologies. We show that the incorporation of the TEMPO radical to BODIPY results in strong fluorescence quenching by up to 85% as a result of EISC and enhanced internal conversion. In BDP-2AR [2-(4-methyleneamino-TEMPO) BODIPY], a dyad with the shortest BODIPY–TEMPO through-bond distance, we observe the fastest EISC rate (τ isc = 1.4 ns) and the longest triplet excited state lifetime (τ T = 32 μs) compared to other distance and geometry variations. Contrary to previous reports and a general presumption, the BODIPY–TEMPO through-bond distance in this system does not play a significant role on the triplet formation rate and yield. Finally, density functional theory suggests a folding of the TEMPO radical to form a sandwich-like structure with a BODIPY ring that leads to a decrease in the through-space distance, providing a new and an interesting insight for the radical enhanced intersystem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗