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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Locking water molecules via ternary O–H⋯O intramolecular hydrogen bonds in perhydroxylated closo -dodecaborate

A multitude of applications related to perhydroxylated closo-dodecaborate B 12 (OH) 12 2− in the condensed phase are inseparable from the fundamental mechanisms underlying the high water orientation selectivity based on the base B 12 (OH) 12 2− . Herein, we directly compare the structural evolution of water clusters, ranging from monomer to hexamer, oriented by functional groups in the bases B 12 H 12 2− , B 12 H 11 OH 2− and B 12 (OH) 12 2− using multiple theoretical methods. A significant revelation is made regarding B 12 (OH) 12 2− : each additional water molecule is locked into the intramolecular hydrogen bond B–O–H ternary ring in an embedded form. This new pattern of water cluster growth suggests that B–(H–O)⋯H–O interactions prevail over the competition from water–hydrogen bonds (O⋯H–O), distinguishing it from the behavior observed in B 12 H 12 2− and B 12 H 11 OH 2− bases, in which competition arises from a mixed competing model involving dihydrogen bonds (B–H⋯H–O), conventional hydrogen bonds (B–(H–O)⋯H–O) and water hydrogen bonds (O⋯H–O). Through aqueous solvation and ab initio molecular dynamics analysis, we further demonstrate the largest water clusters in the first hydrated shell with exceptional thermodynamic stability around B 12 (OH) 12 2− . These findings provide a solid scientific foundation for the design of boron cluster chemistry incorporating hydroxyl-group-modified borate salts with potential implications for various applications.

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

Spin-Triplet Pairing State Evidenced by Half-Quantum Flux in a Noncentrosymmetric Superconductor

Building future fault-tolerant quantum computers may rely on a basic but so far elusive building-block-type of materials, superconductors with spin-triplet pairing, which were considered to be very rare. Now physicists demonstrate that they can be found in materials with low symmetry, different from most common crystalline materials. The new finding focuses on a particular type of crystals, the structure of which does not have inversion symmetry. For more than a decade, this material class (noncentrosymmetric superconductor) has been inferred to be a potential rich mine of spin-triplet superconductors. It is conceived that the spin-triplet pairing is promised by the broken inversion symmetry, however key experimental evidences remain lacking. Xu et al. applied a newly developed method to examine a prototype noncentrosymmetric superconductor, α-BiPd. Their experiment reveals the presence of the highly unusual half-integer quantization of magnetic flux in polycrystalline rings of α-BiPd, which is a smoking-gun evidence for spin-triplet pairing. This new finding ignites hopes that spin-triplet pairing may be a common presence among the dozens of known noncentrosymmetric superconductors as theoretically expected, which can now be unambiguously identified by the unique phenomenon of half-quantum magnetic flux.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Fractional magnetoresistance oscillations in spin-triplet superconducting rings

Abstract Half-quantum vortices in spin-triplet superconductors are predicted to host Majorana zero modes and may provide a viable platform for topological quantum computation. Recent works also suggested that, in thin mesoscopic rings, the superconducting pairing symmetry can be probed via Little-Parks-like magnetoresistance oscillations of periodicity Φ 0 = h /2 e that persist below the critical temperature. Here we use the London limit of Ginzburg-Landau theory to study these magnetoresistance oscillations resulting from thermal vortex tunneling in spin-triplet superconducting rings. For a range of temperatures in the presence of disorder, we find magnetoresistance oscillations with an emergent fractional periodicity Φ 0 / n , where the integer n ≥ 3 is entirely determined by the ratio of the spin and charge superfluid densities. These fractional oscillations can unambiguously confirm the spin-triplet nature of superconductivity and directly reveal the tunneling of half-quantum vortices in real-world candidate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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

The Structure of Boron Monoxide

Boron monoxide (BO), prepared by the thermal condensation of tetrahydroxydiboron, was first reported in 1955; however, its structure could not be determined. With the recent attention on boron-based two-dimensional materials, such as borophene and hexagonal boron nitride, there is renewed interest in BO. A large number of stable BO structures have been computationally identified, but none are supported by experiments. The consensus is that the material likely forms a boroxine-based two-dimensional material. Herein, we apply advanced 11 B NMR experiments to determine the relative orientations of B(B)O 2 centers in BO. We find that the material is composed of D 2h -symmetric O 2 B–BO 2 units that organize to form larger B 4 O 2 rings. Further, powder diffraction experiments additionally reveal that these units organize to form two-dimensional layers with a random stacking pattern. This observation is in agreement with earlier density functional theory (DFT) studies that showed B 4 O 2 -based structures to be the most stable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes

Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations of these electrolytes offer the opportunity to uncover microscopic mechanistic details that could be used to design and tune the properties of candidate electrolyte technologies. However, accurately modeling the proton transfer reactions and transport properties that give rise to high charge conductivites in these electrolytes proves computationally challenging because of the need to perform lengthy condensed phase simulations, treating both the electronic and nuclear degrees of freedom quantum mechanically. In this paper, we demonstrate that such a modeling task can be efficiently achieved with the use of density functional theory (DFT)-trained machine learning potentials (MLP) to accelerate path integral molecular dynamics (PIMD) simulations. We highlight the practical utility of this approach by using it to benchmark how closely PIMD simulations employing different DFT exchange–correlation functionals reproduce the composition-dependent densities, diffusion coefficients, and electrical conductivities of mixtures consisting of imidazole and levulinic acid. Even with the speedup afforded by our MLPs, PIMD simulations remain quite expensive. Furthermore, in order to render PIMD more computationally tractable, we introduce and benchmark the accuracy of a ring polymer contraction approach that leverages a computationally efficient short-range MLP to accelerate our PIMD simulations by an additional factor of four.

Chemical bonding↗
DOE OSTI2023

A j eff = 1/2 Kitaev material on the triangular lattice: the case of NaRuO 2

Motivated by recent reports of a quantum-disordered ground state in the triangular lattice compound NaRuO 2 , we derive a j eff = 1/2 magnetic model for this system by means of first-principles calculations. The pseudospin Hamiltonian is dominated by bond-dependent off-diagonal Γ interactions, complemented by a ferromagnetic Heisenberg exchange and a notably antiferromagnetic Kitaev term. In addition to bilinear interactions, we find a sizable four-spin ring exchange contribution with a strongly anisotropic character, which has been so far overlooked when modeling Kitaev materials. The analysis of the magnetic model, based on the minimization of the classical energy and exact diagonalization of the quantum Hamiltonian, points toward the existence of a rather robust easy-plane ferromagnetic order, which cannot be easily destabilized by physically relevant perturbations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Rheological dynamics and structural characteristics of supramolecular assemblies of β-cyclodextrin and sulfonic surfactants

Cyclodextrins are highly functional compounds with a hydrophobic cavity capable of forming supramolecular inclusion complexes with various classes of molecules including surfactants. The resultant rich nanostructures and their dynamics are an interesting research problem in the area of soft condensed matter and related applications. In this paper, we report novel dynamical supramolecular assemblies based on the complexation of β-cyclodextrin with 3 different sulfonic surfactants, which are sodium hexadecylsulfate, sodium dodecylbenzenesulfonate, and myristyl sulfobetaine. It was observed that a β-cyclodextrin : surfactant/2 : 1 molar ratio was ideal for inducing axial growth and imparting large viscosities in the suspensions. Such complexation processes were accompanied by intriguing nanostructural phase behaviors and rheological properties that were very sensitive to the molecular architecture of sulfonic surfactants. The presence of an amino group in the head group of the surfactant allowed for large viscosities that reached 2.4 × 10 4 Pa s which exhibited gel-like behavior. In contrast, smaller viscosity values with a lower consistency index were observed when a bulky aromatic ring was present instead. DIC microscopy was used to visually probe the microstructure of the systems with respect to sulfonate molecular architecture. Additionally, surface tension measurements, and FTIR and NMR spectroscopies were used to gain insights into the nature of interactions that lead to the complexation and nanostructural characteristics. Finally, mechanics correlating the supramolecular morphologies to the rheological properties were proposed.

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

Quantum control of exciton wave functions in 2D semiconductors

Excitons—bound electron-hole pairs—play a central role in light-matter interaction phenomena and are crucial for wide-ranging applications from light harvesting and generation to quantum information processing. A long-standing challenge in solid-state optics has been to achieve precise and scalable control over excitonic motion. We present a technique using nanostructured gate electrodes to create tailored potential landscapes for excitons in 2D semiconductors, enabling in situ wave function shaping at the nanoscale. Our approach forms electrostatic traps for excitons in various geometries, such as quantum dots, rings, and arrays thereof. We show independent spectral tuning of spatially separated quantum dots, achieving degeneracy despite material disorder. Owing to the strong light-matter coupling of excitons in 2D semiconductors, we observe unambiguous signatures of confined exciton wave functions in optical reflection and photoluminescence measurements. This work unlocks possibilities for engineering exciton dynamics and interactions at the nanometer scale, with implications for optoelectronic devices, topological photonics, and quantum nonlinear optics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Er : Li Nb O 3 with High Optical Coherence Enabling Optical Thickness Control

Integrated photonics capable of incorporating rare-earth ions with high optical coherence is desirable for realizing efficient quantum transducers, compact quantum memories, and hybrid quantum systems. Here we describe a photonic platform based on the SmartCut erbium-doped lithium niobate thin film, and explore its stable optical transitions at telecom wavelength in a dilution refrigerator. Optical coherence time of up to 180μs, rivaling the value of bulk crystals, is achieved in optical ridge waveguides and ring resonators. With this integrated platform, we demonstrate tunable light-ion interaction and flexible control of optical thickness by exploiting long waveguides, whose lengths are in principle variable. This unique ability to obtain high optical density using low-concentration ions further leads to the observation of multiecho pulse trains in centimeter-long waveguides. Our results establish a promising photonic platform for quantum information processing with rare-earth ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Controlled hydrogenation of a biomass-derived platform chemical formed by aldol-condensation of 5-hydroxymethyl furfural (HMF) and acetone over Ru, Pd, and Cu catalysts

Her we report that we studied the hydrogenation at temperatures from 313–393 K of a biomass-derived platform molecule, 5-hydroxymethyl furfural (HMF)-acetone-HMF (HAH) over Pd, Ru, and Cu based catalysts. HAH was selectively hydrogenated to produce partially-hydrogenated monomers (PHAH) over Cu and Ru catalysts and to fully-hydrogenated HAH monomers (FHAH) over the Ru catalyst. Pd based catalysts yielded a mixture of partially and fully hydrogenated monomers. Lumped reaction kinetics models were employed to quantify the kinetic behavior for hydrogenation over Ru, Cu, and Pd catalysts. The 5-step pathway exhibited over Pd and Ru catalysts consists of both series and parallel reaction steps, where HAH is both converted to fully hydrogenated products sequentially via series reactions of partially hydrogenated intermediates, as well as converted directly in parallel reactions to form the fully hydrogenated products. In contrast, the 3-step pathway over the Cu catalyst consists only of the consecutive reaction steps, where the final product was formed via series reactions of intermediate products. Additionally, reaction over the Cu catalyst did not hydrogenate the furan rings of the HAH molecule and yielded a different final product than those hydrogenation over Pd and Ru catalysts. Batch conditions are determined for each hydrogenated product that give the highest yields in both batch and plug flow reactors.

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

Charge- 4 e and Charge- 6 e Flux Quantization and Higher Charge Superconductivity in Kagome Superconductor Ring Devices

The flux quantization is a key indication of electron pairing in superconductors. For example, the well-known h / 2 e flux quantization is considered strong evidence for the existence of charge- 2 e , two-electron Cooper pairs. Here we report evidence for multicharge flux quantization in mesoscopic ring devices fabricated using the transition-metal kagome superconductor CsV 3 Sb 5 . We perform systematic magnetotransport measurements and observe unprecedented quantization of magnetic flux in units of h / 4 e and h / 6 e in magnetoresistance oscillations. Specifically, at low temperatures, magnetoresistance oscillations with period h / 2 e are detected, as expected from the flux quantization for charge- 2 e superconductivity. We find that the h / 2 e oscillations are suppressed and replaced by resistance oscillations with h / 4 e periodicity when the temperature is increased. Increasing the temperature further suppresses the h / 4 e oscillations, and robust resistance oscillations with h / 6 e periodicity emerge as evidence for charge- 6 e flux quantization. Our observations provide the first experimental evidence for the existence of multicharge flux quanta and emergent quantum matter exhibiting higher-charge superconductivity in the strongly fluctuating region above the charge- 2 e Cooper pair condensate, revealing new insights into the intertwined and vestigial electronic order in kagome superconductors. Published by the American Physical Society 2024

Physics↗
DOE OSTI2020

Partial antiferromagnetic helical order in single-crystal Fe 3 PO 4 O 3

Magnetic frustration in Fe 3 PO 4 O 3 produces an unusual magnetic state below T N =163 K, where incommensurate antiferromagnetic order is restricted to nanosized needle-like domains, as inferred from neutron powder diffraction. In this paper, we show using single-crystal neutron diffraction that Fe 3 PO 4 O 3 does not exhibit a preferred ordering wave vector direction in the ab plane despite having a well-defined ordering wave vector length. This results in the observation of continuous rings of scattering rather than satellite Bragg peaks. The lack of a preferred incommensurate ordering wave vector direction can be understood in terms of an antiferromagnetic Heisenberg model with nearest-neighbor (J 1 ) and second-neighbor (J 2 ) interactions, which produce a quasidegenerate manifold of ordering wave vectors. This state appears to be similar to the partially ordered phase of MnSi, but in Fe 3 PO 4 O 3 arises in a frustrated antiferromagnet rather than a chiral ferromagnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Many-Body Dynamical Localization in a Kicked Lieb-Liniger Gas

The kicked rotor system is a textbook example of how classical and quantum dynamics can drastically differ. The energy of a classical particle confined to a ring and kicked periodically will increase linearly in time whereas in the quantum version the energy saturates after a finite number of kicks. The quantum system undergoes Anderson localization in angular-momentum space. Conventional wisdom says that in a many-particle system with short-range interactions the localization will be destroyed due to the coupling of widely separated momentum states. Here we provide evidence that for an interacting one-dimensional Bose gas, the Lieb-Liniger model, the dynamical localization can persist at least for an unexpectedly long time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Bound States in the Continuum on a Silicon Chip with Dynamic Tuning

Expanding bound states in the continuum (BIC) beyond photonic crystal systems may enable broader applications benefiting from the unique properties of BIC states. We use photonic integrated circuit to realize a Fabry-Pérot BIC on a silicon chip. The devices consist of cascaded ring resonators with tunable resonance frequencies and phase delays. As a result, the BIC state is dynamically tuned with electrical I/O. We analyze the mechanism of the formation of BIC states in this waveguide system and point out the fundamental differences between the BIC states and electromagnetically induced transparency states in integrated photonics. The high transmission protected by the BIC state enables versatile optical filters, which are capable of independent control over switching, peak position, and quality factor. We also demonstrate the scalability of this platform. As a result, this integrated silicon photonic platform brings opportunities for practical BIC applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Tests and Field Mapping of RODM01 Septum Magnet

RODM01 is a septum magnet located in the extraction region of LANSCE Proton Storage Ring. Tests and field mapping of RODM01 Set #2 were performed on 02/04/2020 by members of AOT-MDE, AOT-RFE and AOT-AE Groups. Setups of test and mapping are presented. Magnetic field measurements was performed using Hall probe. Results of measurements are almost identical to that of RODM01 Set #1 performed in July 2018. Trim coil current of magnet selected to be as - 9.28 A.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Quantum Hamiltonian for the surface charge density on a ring torus and radiative decay of plasmons

Photon scattering and the ensuing excitation of surface plasmons in single rings, single composite rings, and many-ring systems was recently shown to provide dispersion and field distributions [K. V. Garapati et al., J. Phys. Commun. 2, 015031 (2018)] of potential for specific applications in particle and molecular trapping [R. Alaee et al., Appl. Phys. Lett. 109, 141102 (2016); M. Salhi et al., Phys. Rev. A 92, 033416 (2015)], in addition to metamaterials and sensing. Furthermore, following photon or electron interactions with metallic nanorings, both radiative and nonradiative decay channels are important in the consideration of the nanoparticle as a photon or phonon source, and in related applications. In this work, we quantize the electronic normal modes of the ring torus and obtain the radiative decay of plasmons. Due to a geometry-related complexity, we employ a perturbation approach to obtain analytical expressions for the radiative decay channel for a vacuum bounded single solid nanoring. In quantizing the fields, the frequency spectrum of the charge density normal modes of the nanoring is obtained and shown to agree with the exact quasistatic plasmon dispersion relations. Higher-order corrections beyond the presented zero- and first-order calculations may be obtained following the presented results. The results are of potential interest in quantum sensing such as entangling photons and plasmons, or plasmons and trapped molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum magnetism on small-world networks

While classical spin systems in random networks have been intensively studied, much less is known about quantum magnets in random graphs. In this work, we investigate interacting quantum spins on small-world networks, building on mean-field theory and extensive quantum Monte Carlo simulations. Starting from one-dimensional (1D) rings, we consider two situations: All-to-all interacting and long-range interactions randomly added. The effective infinite dimension of the lattice leads to a magnetic ordering at finite temperature Tc with mean-field criticality. Nevertheless, in contrast to the classical case, we find two distinct power-law behaviors for Tc versus the average strength of the extra couplings. This is controlled by a competition between a characteristic length scale of the random graph and the thermal correlation length of the underlying 1D system, thus challenging mean-field theories. We also investigate the fate of a gapped 1D spin chain against the small-world effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗