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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

The laboratory millimeter- and submillimeter-wave spectrum of the first two excited torsional states of (C-13)H3OH

The rotational-torsional spectrum of (C-13)H3OH is presented in both the symmetric and degenerate substates of the first two excited torsional states. Of the new transitions reported, 122 lines are from the v(t) = 1 torsional state and 110 lines are from the v(t) = 2 torsional state, and all are confined to the rotational quantum number J = 8 or less. The data are combined with previously reported millimeter and submillimeter data for the v(t) = 0 torsional state and 44 previously measured excited torsional state lines to form a global data set of 596 transitions, which is analyzed and fitted using an extended internal axis method. The fit results in an overall rms deviation of 1.98 MHz. The spectral constants generated by the fit are used to predict an additional 123 lines of (C-13)H3OH in the v(t) = 1,2 excited torsional states with frequencies up to 612 GHz and rotational quantum number J = 11 or less.

Anderson, Todd↗
DOE OSTI2022

Probing ethane phase changes in bead pack via high-field NMR spectroscopy

Phase equilibria analysis in two-phase systems requires discernment of the individual phases as well as the interfacial region. The phase behavior of fluids in constraint geometries have been studied through several techniques. High-Field Nuclear Magnetic Resonance (HF-NMR) can be used to detect fluid phases, i.e. gas, liquid, or supercritical fluid, in the bulk or under confinement. In solution-state HF-NMR, each phase exhibits a distinct chemical shift that correlates to the phase density. In turn, the emergence of multimodal in NMR spectra reveals the coexistence of multiple phases in fluid systems. Our results for ethane show that HF-NMR can enable tracking phase changes in the bulk, but also in macro-scale (10–100's μm in pore size) porous systems at various pressure and temperature conditions, even when the system us out of equilibrium. Finally, these results creates potential opportunities to investigate phase changes influenced by confinement in porous systems, though additional steps are necessary.

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

Solid-state NMR and theoretical studies illuminate lanthanum borohydride C–H borylation catalysts confined within a zeolite

Zeolite-supported single-site lanthanum borohydride catalyzes C–H borylation of hydrocarbons, while the related silica-supported complex is inactive under comparable conditions. The identical composition of support-La(BH 4 ) 2 (THF) 2 sites in the two materials implies that the support bestows underlying structural features onto La that are required for bond activation catalysis, yet the nature of these effects, which could include confinement effects and/or electronic modulation of the site itself, remains to be identified. We used solid-state nuclear magnetic resonance (SSNMR) spectroscopy and molecular dynamics simulations with machine-learning potentials (ML-MD) to analyze the electronic and steric effects imparted by the faujasite support on the precatalyst structure to correlate with catalytic activity. ML-MD simulations show that THF dissociates from La under the influence of confinement, leading to coordinatively unsaturated sites in the zeolite pores. Then, the La complex grafts on Brønsted acid sites (La BAS ) or isolated silanols (La SiO ) or remains physisorbed in the zeolite pores. Catalytic studies comparing compounds supported on faujasite zeolites containing or lacking BAS and/or silanols show that only the former complexes lead to active sites, ruling out confinement as the sole requirement for catalysis. The DFT calculations and ML-MD simulations also reveal that the surface-lanthanum coordination number is two (bidentate) for La BAS , with the metal center forming long, flexible bonds to two oxygen atoms bridging Si and Al, but only one oxygen atom (monodentate) for La SiO . The structure–activity relationship identifies confined, BAS-grafted species as active sites and provides important guidance for the design of enhanced atom-efficient catalysts.

Cui, Jinlei [Ames Laboratory, and Iowa State Univ.↗
DOE OSTI2025

Gauge invariance and color charge fluctuations

The nature of confinement is connected with color charge. Unfortunately, the color charge densities in QCD, the Noether charge densities associated with the global color invariance, are not invariant under local color rotations. This implies that the expectation values of the net color charge in any region of any physical state in QCD—states that satisfy the color Gauss law—are automatically zero for all components of color. In this Letter, it is shown that the expectation value of the square of the net color charge in a region—a measure of the color charge fluctuations—is necessarily nonzero when evaluated in physical states and the result, while depending on the scheme and scale by which the theory is regulated, is gauge invariant. This holds despite the formal lack of gauge invariance of the operator. Moreover, there is a particular combination of the color charge fluctuations for the vacuum and for a system describable by a nontrivial density matrix that is independent that has a well-defined continuum limit.

color confinement↗
DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

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

Bifurcation from L-mode to internal transport barrier triggered by a magnetic island in tokamak plasmas

Magnetic islands are believed to be responsible for triggering the internal transport barrier (ITB) around the rational surface and hence improves confinement in magnetic confinement fusion plasma, for more than two decades. Although some recent theoretical or modelling works support this hypothesis, the direct experimental demonstration on the ITB triggered by a magnetic island is still missing. Here, we report the first experimental observation that the increase in the magnetic island width triggers the bifurcation of the plasma transport state from a low confinement mode (L-mode) to an ITB mode in tokamak plasma. At medium island widths, the bifurcation appears with a dithering phase, i.e. plasma transitions from L-mode to ITB or vice versa quasi-periodically. As the island width further increases, the dithering ITB transitions into a steady ITB. The electron temperature gradient inside the ITB increases with island width. The trigger of the ITB and further enhancement of the ITB performance are also demonstrated by locking the island via applying a resonant magnetic perturbation field. The reduction of density fluctuations in the ITB region is observed and indicates turbulence suppression during ITB formation. These findings offer new insights for understanding ITB formation and robust ITB control.

internal transport barrier↗
DOE OSTI2021

Exciton-Phonon Coupling and Carrier Relaxation in PbS Quantum Dots: The Case of Carboxylate Ligands

Some ligand-nanocrystal combinations exhibit rapid cooling of highly excited electronic states while other nanocrystal/shell combinations do not appear to have this effect. There remains a need to identify the distinguishing properties of ligand-nanocrystal interactions that avoid such rapid relaxation processes to guide the design of colloidal quantum dots (QDs) that take advantage of multiple exciton generation or hot-carrier extraction processes. Here, we use mid-infrared transient absorption spectroscopy to investigate the influence that carboxylate ligands with distinct excited state surface chemistries has on exciton-phonon coupling and hot exciton relaxation in PbS quantum dot (QD) films. Our findings reveal that despite significant differences in the excited state surface chemistry of oleate (OA) and iodide/mercaptopropionic acid (I-/MPA) ligands, PbS QD films passivated with both ligand types exhibit identical electronic relaxation rates and exciton-phonon coupling strengths within experimental precision. The data suggest that the inorganic lattice is the principal source of exciton-phonon coupling that influences hot exciton relaxation, rather than the vibronic modes of carboxylate ligands. The size-dependent nature of the exciton-phonon coupling strength is consistent with the localization of charge on the QD surfaces, which enhances the mixing of electronic and nuclear coordinates particularly when the electronic states are more quantum confined in smaller nanocrystals.

14 SOLAR ENERGY↗
DOE OSTI2021

Spatial coherence of room-temperature monolayer WSe 2 exciton-polaritons in a trap

The emergence of spatial and temporal coherence of light emitted from solid-state systems is a fundamental phenomenon intrinsically aligned with the control of light-matter coupling. It is canonical for laser oscillation, emerges in the superradiance of collective emitters, and has been investigated in bosonic condensates of thermalized light, as well as exciton-polaritons. Our room temperature experiments show the strong light-matter coupling between microcavity photons and excitons in atomically thin WSe 2 . We evidence the density-dependent expansion of spatial and temporal coherence of the emitted light from the spatially confined system ground-state, which is accompanied by a threshold-like response of the emitted light intensity. Additionally, valley-physics is manifested in the presence of an external magnetic field, which allows us to manipulate K and K’ polaritons via the valley-Zeeman-effect. Our findings validate the potential of atomically thin crystals as versatile components of coherent light-sources, and in valleytronic applications at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Stable heat and particle flux detachment with efficient particle exhaust in the island divertor of Wendelstein 7-X

The island divertor concept is an innovative and promising idea to handle heat and particle exhaust in stellarators. At the Wendelstein 7-X (W7-X) stellarator, this divertor concept plays a central role in the device mission to demonstrate reactor relevant plasma confinement for steady-state time scales of up to 30 minutes in the high-performance campaign (OP2) starting in 2022. During the recently concluded first campaign with the inertially cooled island divertor, a large step in the experimental qualification of this divertor concept has been made. In discharges heated with electron cylotron resonance heating of 5-6 MW, central densities in the range of 0.7-1.2 × 10 20 m -3 have been reached in combination with full divertor heat flux detachment. Also, significant neutral gas pressures and neutral compression ratios were shown for the first time in combination with reduced divertor particle flux. The divertor heat loads drop by an order of magnitude from >5 MW m -2 to below 0.5 MW m-2 with increasing density, and substantial compression of neutrals reaching neutral pressure in the sub-divertor volume of >6.0 × 10 -4 mbar was seen. These elevated neutral pressure levels can be obtained and maintained with an up to 80% reduction of the particle fluxes onto the divertor target tiles. This discharge scenario was held stably detached for up to 28 seconds, which is equivalent to several hundred energy confinement times τ E and longer than the time scales for current relaxation. No impurity accumulation was seen at constant Z eff ≈ 1.5 and the stored energy stayed constant at levels of W dia >600 kJ. The level of neutral pressure and compression reached in this scenario extrapolates well to the steady-state particle exhaust requirements for high-performance steady-state operation in OP2, in which the fully actively cooled high-heat-flux divertor will be available. Finally, an overview of this recently discovered divertor regime is given and the status of the physics understanding based on modeling of these regimes with the EMC3-EIRENE code is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Cavity-altered superconductivity

Is it feasible to alter the ground-state properties of a material by engineering its electromagnetic environment? Inspired by theoretical predictions, experimental realizations of such cavity-controlled properties without optical excitation are beginning to emerge. Here we devised and implemented a new platform to realize cavity-altered materials. Single crystals of hyperbolic van der Waals (vdW) compounds provide a resonant electromagnetic environment with enhanced density of photonic states and prominent mode confinement. We interfaced hexagonal boron nitride (hBN) with the molecular superconductor κ-(BEDT-TTF) 2 Cu[N(CN) 2 ]Br (κ-ET). The frequencies of infrared hyperbolic modes (HMs) of hBN match the infrared-active carbon–carbon (C=C) stretching molecular resonance of κ-ET implicated in superconductivity. Nano-optical data supported by first-principles molecular Langevin dynamics simulations confirm the presence of resonant coupling between the hBN hyperbolic cavity modes and the C=C stretching mode in κ-ET. Meissner-effect measurements using magnetic force microscopy (MFM) demonstrate a strong suppression of superfluid density near the hBN/κ-ET interface. Non-resonant control heterostructures, including RuCl 3 /κ-ET and hBN/Bi 2 Sr 2 CaCu 2 O 8+x (BSCCO), do not show the pronounced superfluid suppression. These observations suggest that hBN/κ-ET realizes a cavity-altered superconducting ground state. Our work highlights the potential of dark cavities devoid of external photons for engineering electronic ground-state properties of complex quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling the Atomic Mechanism of the Crystalline Phase‐Dependent Structural Features and Special Spectral Design of α‐, β‐, and Ɛ‐Ga₂O₃

Atomic‐scale phase transformations profoundly influence the functional properties of Ga₂O₃ polymorphs. By combining irradiation experiments with microstructure characterization and theoretical approaches, phase‐specific energy‐dissipation pathways in α‐, β‐, and ε‐Ga₂O₃ are uncovered and strategies for targeted property design are outlined. Competing antiphase boundaries (APBs) and twin domain boundaries (TDBs) promote irreversible α→ε interconversion through domain fragmentation. In β‐Ga₂O₃, defect‐induced stress gradients drive two distinct local transformations: surface Ga‐aggregated β→δ that stabilizes transient states, and latent‐track‐confined β→κ phase transition with recoverable distortions via cation reordering. Under electronic excitation, β‐Ga₂O₃ forms nanohillocks via robust GaO₆ octahedra (high density/strong Ga─O bonds), while α/ε‐Ga₂O₃ generates nanopores from tetrahedral Ga looseness (low bonding energy), highlighting phase‐dependent surface dynamics shaped by atomic packing and bonding anisotropy. Defect‐regulated recombination suppresses visible photoluminescence in α/β‐Ga₂O₃, whereas in ε‐Ga₂O₃ bandgap narrowing of ΔE: 0.30 eV is observed, enhancing emission. Linking phase‐dependent defect‐carrier interactions and metastable‐phase engineering in Ga₂O₃ enables property optimization for power‐electronics and optoelectronics devices.

electronic state configuration↗
DOE OSTI2025

High-Rate Sputter Deposition of Ultrathick Boron Carbide Coatings on Rolling Spherical Substrates

Amorphous boron carbide (B 4 C) is a promising next-generation ablator material for inertial confinement fusion. However, the deposition of ultrathick B4C coatings with submicron-scale density uniformity on spherical substrates, as required for ablator shell fabrication, remains challenging. Here, in this study, we use direct current magnetron sputtering to deposit B 4 C onto 2-mm-diameter Si spheres rolling in a dish-shaped substrate holder. High deposition rates of ∼3 μm/h are achieved. Ultrathick films have a columnar microstructure, with the column width determined by the density of nodular defects. Nodular defect nucleation is dominated by the pickup of particulates from the holder during substrate rolling. We demonstrate the fabrication of a hollow B 4 C spherical shell with a wall thickness of 80 μm. Also demonstrated is the laser machining of holes in the B 4 C coating, which is necessary for both the chemical removal of the Si template and the attachment of a fusion fuel fill tube.

Inertial confinement fusion targets↗
DOE OSTI2021

Comparison of divertor behavior and plasma confinement between argon and neon seeding in EAST

The exhaust of excessively high heat and particle fluxes on the divertor target is crucial for EAST long-pulse operation. In the recent EAST experiments, stable partial energy detachment around the upper outer strike point with H 98,y2 ~ 1 was achieved with either Ne or Ar seeding from the upper outer divetor target in the upper single null configuration with ITER-like tungsten divertor. With either Ar or Ne seeding, the electron temperature around the upper outer strike point (T et,UOSP ) was maintained at around 5 eV, the peak temperature of divertor target surface around the upper outer strike point (T div,UO ) decreased significantly, and material sputtering was well suppressed. Here, it was observed that there was less Ar seeding needed for partial energy detachment onset than Ne seeding, which shows that Ar is more efficient in the cooling of T et on the upper outer divertor than Ne. However, there was no detachment on the upper inner divertor with T et around strike point (T et,UISP ) remaining >10 eV with either Ar or Ne seeding from the upper outer divertor. Accompanied with the disappearance of double peak phenomenon of ion flux density on the upper inner divertor target (j s,UI ), the peak T div,UI around the strike point increased to around 300 °C. Although the heat flux on the upper inner divertor target (q t,UI ) is still in the acceptable level, either Ar or Ne seeding only from the upper outer divertor target is not enough to protect the upper inner divertor target from sputtering under current EAST conditions. On the other hand, Ar seeding always causes confinement degradation in the partial energy detachment state. It was observed that there is a slight confinement improvement (~10%) with Ne seeding, which may be due to density peaking, dilution effects and stabilization of the ion temperature gradient mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

Effects of retardation in relativistic equations with confining interaction

A method has been developed for solving two body relativistic bound state equations in momentum space with a confining interaction. A total of six different three dimensional reductions of the Bethe-Salpeter equations are studied with particular emphasis placed on the competing roles of relativistic kinematics and retardation. The results indicate that these two effects counteract each other and this sheds some light on why nonrelativistic models of meson spectroscopy have been quite successful.

Maung, Khin Maung↗
DOE OSTI2021

Dynamic fingerprint of fractionalized excitations in single-crystalline Cu3Zn(OH)6FBr

Abstract Beyond the absence of long-range magnetic orders, the most prominent feature of the elusive quantum spin liquid (QSL) state is the existence of fractionalized spin excitations, i.e., spinons. When the system orders, the spin-wave excitation appears as the bound state of the spinon-antispinon pair. Although scarcely reported, a direct comparison between similar compounds illustrates the evolution from spinon to magnon. Here, we perform the Raman scattering on single crystals of two quantum kagome antiferromagnets, of which one is the kagome QSL candidate Cu 3 Zn(OH) 6 FBr, and another is an antiferromagnetically ordered compound EuCu 3 (OH) 6 Cl 3 . In Cu 3 Zn(OH) 6 FBr, we identify a unique one spinon-antispinon pair component in the E 2g magnetic Raman continuum, providing strong evidence for deconfined spinon excitations. In contrast, a sharp magnon peak emerges from the one-pair spinon continuum in the E g magnetic Raman response once EuCu 3 (OH) 6 Cl 3 undergoes the antiferromagnetic order transition. From the comparative Raman studies, we can regard the magnon mode as the spinon-antispinon bound state, and the spinon confinement drives the magnetic ordering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Linear complexions enable unprecedented ductility retention in neutron irradiated ferritic steel

Herein, the operando formation of Si-enriched linear complexions during neutron irradiation enables Grade 91 ferritic steel to overcome the strength–ductility tradeoff, one of the most critical life-limiting challenges facing nuclear structural alloys. Linear complexions are a distinct yet confined chemical and structural state at a dislocation, which are rarely reported in engineering alloys. Ferritic steels are amongst the most ubiquitous engineering alloys for current and future nuclear components, but they are susceptible to irradiation hardening and embrittlement. Here, exceptional ductility retention exceeding 90% of pre-irradiation levels is obtained in Grade 91 synthesized using powder metallurgy with hot isostatic pressing (PM-HIP). Powder processing artifacts promote a high density of screw dislocation arrays, on which β-FeSi 2 linear complexions form due to Si segregation during irradiation. Screw dislocation dipoles undergo pinning and unpinning on linear complexions, resulting in extended yielding and significant ductility retention post-irradiation. These findings represent a significant advancement toward design of alloys and manufacturing processes that can autonomously self-regulate their microstructural resilience in-operando during irradiation, enabling exceptional ductility rather than embrittlement.

Chatterjee, Arya [University of Illinois, Urbana, ↗
DOE OSTI2024

Exceptional electronic transport and quantum oscillations in thin bismuth crystals grown inside van der Waals materials

Confining materials to two-dimensional forms changes the behaviour of the electrons and enables the creation of new devices. However, most materials are challenging to produce as uniform, thin crystals. Here we present a synthesis approach where thin crystals are grown in a nanoscale mould defined by atomically flat van der Waals (vdW) materials. Here, by heating and compressing bismuth in a vdW mould made of hexagonal boron nitride, we grow ultraflat bismuth crystals less than 10 nm thick. Due to quantum confinement, the bismuth bulk states are gapped, isolating intrinsic Rashba surface states for transport studies. The vdW-moulded bismuth shows exceptional electronic transport, enabling the observation of Shubnikov–de Haas quantum oscillations originating from the (111) surface state Landau levels. By measuring the gate-dependent magnetoresistance, we observe multi-carrier quantum oscillations and Landau level splitting, with features originating from both the top and bottom surfaces. Our vdW mould growth technique establishes a platform for electronic studies and control of bismuth’s Rashba surface states and topological boundary modes1,2,3. Beyond bismuth, the vdW-moulding approach provides a low-cost way to synthesize ultrathin crystals and directly integrate them into a vdW heterostructure.

36 MATERIALS SCIENCE↗