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DOE OSTI2024

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

Catalytic reaction networks of multiple elementary steps operating under dynamic conditions via a programmed input oscillation are difficult to interpret and optimize due to reaction system complexity. To understand these dynamic systems, individual elementary catalytic reactions oscillating between catalyst states were evaluated to identify their three fundamental characteristics that define their ability to promote reactions away from equilibrium. First, elementary catalytic reactions exhibit directionality to promote reactions forward or backward from equilibrium as determined by a ratchet directionality metric comprised of the input oscillation duty cycle and the reaction rate constants. Second, catalytic ratchets are defined by the catalyst state of strong or weak binding that permit reactants to proceed through the transition state. Third, elementary catalytic ratchets exhibit a cutoff frequency which defines the transition in applied frequency for which the catalytic ratchet functions to promote chemistry away from equilibrium. All three ratchet characteristics are calculated from chemical reaction parameters including rate constants derived from linear scaling parameters, reaction conditions, and catalyst state. The characteristics of the reaction network’s constituent elementary catalytic reactions provided an interpretation of complex reaction networks and a method of predicting the behavior of dynamic surface chemistry on oscillating catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm

Using genetic algorithms for an unbiased structure search and first-principles total-energy calculations, a stable manganese nitride, Mn3N, is discovered. Mn3N is a nonmagnetic metal and isostructural to superhard Re3N. Mn3N exhibits a large bulk modulus and incompressibility comparable to that of the ultra-incompressible OsB. We show that the large bulk modulus can be attributed to the strong covalent bonding in this system. Phonon calculations and analysis confirm the dynamical stability of the Mn3N compound. We also show that weak electron–phonon coupling leads to a small superconducting transition temperature for Mn3N.

Zhang, Chao (ORCID:0000000259572287)↗

DOE OSTI2023

Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Exploring 𝛽 decay and 𝛽-delayed neutron emission in exotic 46,47 Cl isotopes

In this paper, 𝛽 − and 𝛽-delayed neutron decays of 46,47 Cl are reported from an experiment carried out at the National Superconducting Cyclotron Laboratory using the Beta Counting System. The half-lives of both 46 Cl and 47 Cl were extracted. Based on the delayed 𝛾-ray transitions observed, the level structure of 𝑁=28 46 Ar was determined. Completely different sets of excited states above the first 2 + state in 46 Ar were populated in the 46 Cl 𝛽⁢0⁢𝑛 and 47 Cl 𝛽⁢1⁢𝑛 decay channels. Two new 𝛾-ray transitions in 47 Ar were identified from the very weak 47 Cl 𝛽⁢0⁢𝑛 decay. Furthermore, 46 Cl 𝛽⁢1⁢𝑛 and 47 Cl 𝛽⁢2⁢𝑛 were also observed to yield different population patterns for levels in 45 Ar, including states of different parities. Here, the experimental results allow us to address some of the open questions related to the delayed neutron emission process. For isotopes with large neutron excess and high 𝑄 𝛽 values, delayed neutron emission remains an important decay mode and can be utilized as a powerful spectroscopic tool. Experimental results were compared with shell-model calculations using the FSU and 𝑉 MU effective interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1993

Optical response of an ultrathin film and a large-angle grain-boundary in superconducting YBa2Cu3O(7-delta)

We have investigated the optical response of epitaxial ultrathin (3 nm) YBa2Cu3O(7-delta) film on an NdGaO3 substrate and thin (50 nm) film of YBa2Cu3O(7-delta) on a bicrystal SrTiO3 substrate. While the current-voltage characteristics of the ultrathin film indicate a Kosterlitz-Thouless transition (associated with vortex-antivortex unbinding) at a temperature T(KT), we do not observe any optical response at or below T(KT). An enhanced optical response with nonbolometric characteristics was observed from the grain-boundary as compared to the bolometric optical response of the epitaxial film at the resistive transition. These results indicate that the grain-boundary weak links play a significant role in the enhanced optical response near Tc.

Bhattacharya, S.↗

NASA NTRS1998

Annual Research Briefs, 1998

The topics contained in this progress report are direct numerical simulation of turbulent non-premixed combustion with realistic chemistry; LES of non-premixed turbulent reacting flows with conditional source term estimation; measurements of the three-dimensional scalar dissipation rate in gas-phase planar turbulent jets; direct simulation of a jet diffusion flame; on the use of interpolating wavelets in the direct numerical simulation of combustion; on the use of a dynamically adaptive wavelet collocation algorithm in DNS (direct numerical simulation) of non-premixed turbulent combustion; 2D simulations of Hall thrusters; computation of trailing-edge noise at low mach number using LES and acoustic analogy; weakly nonlinear modeling of the early stages of bypass transition; interactions between freestream turbulence and boundary layers; interfaces at the outer boundaries of turbulent motions; largest scales of turbulent wall flows; the instability of streaks in near-wall turbulence; an implementation of the v(sup 2) - f model with application to transonic flows; heat transfer predictions in cavities; a structure-based model with stropholysis effects; modeling a confined swirling coaxial jet; subgrid-scale models based on incremental unknowns for large eddy simulations; subgrid scale modeling taking the numerical error into consideration; towards a near-wall model for LES of a separated diffuser flow; on the feasibility of merging LES with RANS (Reynolds Averaging Numerical simulation) for the near-wall region of attached turbulent flows; large-eddy simulation of a separated boundary layer; numerical study of a channel flow with variable properties; on the construction of high order finite difference schemes on non-uniform meshes with good conservation properties; development of immersed boundary methods for complex geometries; and particle methods for micro and macroscale flow simulations.

Spinks, Debra↗

NASA NTRS1998

A Fresh Look at Coupled-Oscillator Spatial Power Combining

Quasi-optical oscillators were proposed a little more than ten years ago as a means of developing the power levels needed for applications at millimeter frequencies using large numbers of individual semiconductor devices each of which produces only a modest amount of power [J.W. Mink, IEEE Trans. MTT., vol. 34, p. 273, 19861. An operating system was demonstrated soon after [Z.B. Popovic et. al, Int. J. Infrared and Millimeter Waves, v. 9, p. 647, 1988] in the form of a so-called grid oscillator. This device constituted a rectangular array of oscillating devices that are mutually coupled so that they oscillator coherently. The interconnecting lines in one direction serve as radiators so that the oscillators radiate directly, and the radiated fields add. Subsequently, coupled oscillators using resonant transmission line lengths was demonstrated by Mortazawi and Itoh [IEEE Trans. MTT., vol. 38, p. 86,1990). In recent work, coupled-oscillator power combiners have received less attention, with amplifier/combiners receiving more attention. Specific weaknesses of spatial-combining oscillators have motivated this transition. Namely, the oscillators employ low-Q resonators (resulting in low signal quality) and no clear means of modulation has been identified until recently. In this presentation, we review coupled-oscillator combiners in broad terms, indicating the features that make particular systems viable. We indicate how these features can be reconciled to functional requirements for system applications. Comparisons are drawn between two approaches to obtain mutual coupling: One employs low-Q oscillator circuits at each site, with concomitantly high propensity for the oscillators to couple. The other approach employs moderate-Q oscillators at each site with the concomitant requirement to tune the oscillators so that they share a range of frequencies over which they can couple and lock. In either case, precise frequency control and modulation can be achieved through locking to an external frequency source that ensures high quality signals. A recent development in coupled-oscillator arrays provides a means for beam-steering the radiation field of coupled oscillators through de-tuning of the edge elements in the array. This detuning introduces a progressive phase shift across the oscillator array. This 0 suggests architectures that can replace the functionality of a phased array without the cost 0 incurred by phase shifters. A comprehensive theory of the phase interactions among devices in such arrays is under development [e.g., Pogorzelski, York, and Maccarini, 1998 AP-S International Symposium, Atlanta, GA. June, 19981.

Pearson, L.W.↗

NASA NTRS2018

Improved Detection of Low Stratus and Fog at Dawn from Dual Geostationary (COMS and FY-2D) Satellites

A novel method was proposed to detect low stratus and fog (LSF) at dawn during the summertime using near simultaneous observations from dual geostationary-orbit satellites (GEOs): the Korean Communication, Ocean and Meteorological Satellite (COMS; 128.2 degrees East) and the Chinese Feng-Yun-2D (FY-2D; 86.5 degrees East). The orbital positions of the GEOs provided a large difference (around 46.5 degrees) in the viewing zenith angle (VZA) in the study region (122-132 degrees East, 32.5-42.5 degrees North) and high contrast observations at dawn. Numerical simulations were carried out to derive the optical properties of the LSF and the radiative differences between the GEOs due to both the VZA and spectral response function (SRF). The conventional threshold method, which used the visible reflectance at 0.67 microns (R (sub 0.67)) and the brightness temperature difference between 3.7 microns and 11 microns (BTD (sub 3.7-11), had limitations in detecting LSF at dawn due to weak visible light and fast night-to-day transition. We utilized the observed stereo differences (delta R (sub 0.67), delta BTD (sub 3.7-11) between the two GEOs to improve LSF detection. The dual-satellite observations were verified with ground-based data from 45 stations in South Korea co-located with each GEO pixel. The delta R (sub 0.67) threshold value showed better accuracy (78 percent vs. 67 percent) than the conventional R (sub 0.67) threshold method. In addition, the delta BTD (sub 3.7-11) threshold was better (55 percent vs. 38 percent) than the BTD (sub 3.7-11) threshold. The dual-satellite method allowed more reliable LSF detection using the combination of delta R (sub 0.67) and R (sub 0.67), particularly for LSF without cumuliform or high clouds. Our method is applicable to multiple geostationary satellites for continuous LSF monitoring.

geostationary satellite↗

NASA NTRS2016

Transition Prediction in Hypersonic Boundary Layers Using Receptivity and Freestream Spectra

Boundary-layer transition in hypersonic flows over a straight cone can be predicted using measured freestream spectra, receptivity, and threshold values for the wall pressure fluctuations at the transition onset points. Simulations are performed for hypersonic boundary-layer flows over a 7-degree half-angle straight cone with varying bluntness at a freestream Mach number of 10. The steady and the unsteady flow fields are obtained by solving the two-dimensional Navier-Stokes equations in axisymmetric coordinates using a 5th-order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using a third-order total-variation-diminishing (TVD) Runge-Kutta scheme for time integration. The calculated N-factors at the transition onset location increase gradually with increasing unit Reynolds numbers for flow over a sharp cone and remain almost the same for flow over a blunt cone. The receptivity coefficient increases slightly with increasing unit Reynolds numbers. They are on the order of 4 for a sharp cone and are on the order of 1 for a blunt cone. The location of transition onset predicted from the simulation including the freestream spectrum, receptivity, and the linear and the weakly nonlinear evolutions yields a solution close to the measured onset location for the sharp cone. The simulations over-predict transition onset by about twenty percent for the blunt cone.

Balakumar, P.↗

NASA NTRS1972

Quantum beats in transitions from levels subject to optical cascades.

Discussion of the g values of weakly aligned O II and O III multiplet levels subject to strong optical cascades, obtained by means of a beam-foil quantum beat method. Within the measurement precision limits of nearly plus or minus 1%, the effects of the optical cascades on the measured g values are shown to be negligible.

Liu, C. J.↗

NASA NTRS1961

Boundary-Layer Transition on a Group of Blunt Nose Shapes at a Mach Number of 2.20

An investigation has been made to study boundary-layer transition on six axisymmetrical blunt bodies of revolution. Model shapes were selected with respect to the degree of favorable pressure gradient over the model surface. Tests were conducted at a Mach number of 2.20 and over a range of free-stream Reynolds number per foot of about 1.4 x 10(exp 6) to 6.5 x 10(exp 6). The tests were made at an angle of attack of 0 deg. with zero heat transfer. For the hemisphere, the flow remained essentially laminar over the model surface length for the entire pressure range of the tests. For a strong favorable pressure gradient followed by any weak favorable, neutral, or adverse gradient, the tendency was for transition to occur at or immediately behind the shoulder. A single strip of three-dimensional roughness in the region of strong favorable pressure gradient did not fix transition on the models at the roughness location except at the maximum test pressures, whereas a second roughness strip added in a region of neutral or adverse pressure gradient did fix transition. Experimental pressure coefficients agreed closely with modified Newtonian theory except in the shoulder region.

Jackson, Mary W.↗

DOE OSTI2025

Measurement of the parity-violating asymmetry in the 𝑁 → Δ transition at low 𝑄 2

Here, we report the measurement of the parity-violating asymmetry in the 𝑁 → Δ transition via the 𝑒 − + 𝑝 → 𝑒 − + Δ + reaction at two different kinematic points with low four-momentum transfer 𝑄 2 . Measurements were made with incident electron beam energies of 0.877 and 1.16 GeV, corresponding to 𝑄 2 values of 0.0111 and 0.0208 (GeV/c) 2 , respectively. These measurements put constraints on a low-energy constant in the weak Lagrangian, 𝑑 Δ , corresponding to a parity-violating electric-dipole transition matrix element. This matrix element has been shown to be large in the strangeness-changing channel, via weak hyperon decays such as Σ + → 𝑝⁢𝛾. The measurements reported here constrain 𝑑 Δ in the strangeness-conserving channel. The final asymmetries were −0.65±1.00⁢(stat.)±1.02⁢(syst.) ppm (parts per million) for 0.877 GeV and −3.59±0.82⁢(stat.)±1.33⁢(syst.) ppm for 1.16 GeV. With these results we deduce a small value for 𝑑 Δ , consistent with zero, in the strangeness-conserving channel, in contrast to the large value for 𝑑 Δ previously reported in the strangeness-changing channel.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Unraveling the Nature of Vibrational Dynamics in CsPbI 3 by Inelastic Neutron Scattering and Molecular Dynamics Simulations

Cesium lead iodide, CsPbI 3 , is an optoelectronic material of large interest for various technological applications; however, fundamental questions surrounding the vibrational dynamics of this material, especially regarding its role in structural phase transitions, remain to be elucidated. Here, in a combined variable temperature inelastic neutron scattering (INS) and machine-learning based molecular dynamics (MD) simulation study, we show that the stable phase at room temperature, i.e., the nonperovskite δ-phase, exhibits phonon modes with weak anharmonicity with only a weak temperature dependence from 10 K all the way up to the transition to the cubic perovskite α-phase at approximately 600 K. In contrast, the α-phase features anharmonic and damped vibrational dynamics, mainly associated with overdamped tilting motions of the PbI 6 octahedra. Crucially, these overdamped tilting modes, which relate to the tetragonal and orthorhombic distorted perovskite phases (β- and γ-phase, respectively) formed at lower temperatures, stay overdamped by more than 100 K above the respective phase transition. This suggests a flat energy landscape of octahedral tilting motions in α-CsPbI3 and with structural fluctuations on the picosecond time scale with tilting patterns that locally resemble the structure of the β- and γ-phases. The vibrational dynamics of α-CsPbI 3 are also characterized by pronounced anharmonic motions with large thermal displacements of the Cs + ions, but these modes remain underdamped at 600 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Symmetry Breaking and Error Correction in Open Quantum Systems

Symmetry-breaking transitions are a well-understood phenomenon of closed quantum systems in quantum optics, condensed matter, and high energy physics. However, symmetry breaking in open systems is less thoroughly understood, in part due to the richer steady-state and symmetry structure that such systems possess. For the prototypical open system—a Lindbladian—a unitary symmetry can be imposed in a “weak” or a “strong” way. We characterize the possible $\mathbb{Z}_n$ symmetry-breaking transitions for both cases. In the case of $\mathbb{Z}_2$, a weak-symmetry-broken phase guarantees at most a classical bit steady-state structure, while a strong-symmetry-broken phase admits a partially protected steady-state qubit. Viewing photonic cat qubits through the lens of strong-symmetry breaking, we show how to dynamically recover the logical information after any gap-preserving strong-symmetric error; such recovery becomes perfect exponentially quickly in the number of photons. Further, our study forges a connection between driven-dissipative phase transitions and error correction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2011

Suzaku Captures a Possible Eclipse in IGR J16207-5129 and Identifies a Weak-Flaring State in IGR J17391-3021

We present the results from analyses of Suzaku observations of the supergiant X-ray binaries IGR Jl6207-5129 and IGR Jl7391-3021. For IGR Jl6207-5129, we provide the first broadband (0.5-60 keV) spectrum from which we confirm a large intrinsic column density (N(sub H) = 16 X 10(exp 22)/square cm), and constrain the cutoff energy for the first time (E(sub c) 19 keV). We observed a prolonged (> 30 ks) attenuation of the X-ray flux which we tentatively attribute to an eclipse of the probable neutron star by its massive companion. For IGR Jl739J-3021, we witnessed a transition from quiescence to a low-activity phase punctuated by weak flares whose peak luminosities in the 0.5-10 keV band are only a factor of 5 times that of the pre-flare emission. The weak flaring is accompanied by an increase in the absorbing column which suggests the accretion of obscuring clumps of wind. Placing this observation in the context of the recent Swift monitoring campaign, we now recognize that these low-activity epochs constitute the most common emission phase for this system, and perhaps in other supergiant fast X-ray transients (SFXTs) as well.

Bodaghee, Arash↗

DOE OSTI2020

Single-Atom Alloy Catalysis

Single-Atom Alloys (SAAs) play an increasingly significant role in the field of single-site catalysis and are typically composed of catalytically active elements atomically dispersed in more inert, but more catalytically selective host metals. SAAs have been shown to catalyze a range of industrially important reactions in thermal, photo- and electro-catalysis studies. Due to the unique geometry of SAAs, the location of the transition state and the binding site of reaction intermediates are often decoupled, which can enable both facile dissociation of reactants and weak binding of intermediates, two key factors for efficient and selective catalysis. Often, this results in deviations from transition metal scaling relationships that limit conventional catalysts. SAAs also offer reduced susceptibility to CO poisoning, cost savings from reduced precious metal usage, opportunities for bifunctional mechanisms via spillover, and higher resistance to deactivation by coking that plagues many industrial catalysts. In this review, we begin by introducing SAAs and describe how model systems and real catalysts can be prepared and characterized. Finally, we then review all available SAA literature on a per reaction basis before concluding with a description of the general properties of this new class of heterogeneous catalysts and presenting opportunities for future research and development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Quantum Fluctuations and Multifractally enhanced Superconductivity in Disordered Thin Films

The interplay between electron–electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. For this work, we develop the theory of quantum fluctuations within such multifractally enhanced superconducting states in thin films. In conditions of weak disorder, we employ the Finkel’stein nonlinear sigma model to derive an effective action for the superconducting order parameter and the quasiclassical Green’s function, meticulously accounting for the influence of quantum fluctuations. This effective action, applicable for interactions of any strength, reveals the critical role of well-known collective modes in a dirty superconductor, and its saddle-point analysis leads to modified Usadel and gap equations. These equations comprehensively incorporate the renormalizations stemming from the interplay between interactions and disorder, resulting in the non-trivial energy dependence of the gap function. Notably, our analysis establishes a direct relation between the self-consistent gap equation at the superconducting transition temperature and the known renormalization group equations for interaction parameters in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Phonon lifetimes and mode softening in cubic Cs 2 AgBiBr 6

Metal halide perovskites (MHPs) have emerged as noteworthy candidates for photovoltaic applications in recent years. Their high power-conversion efficiency is largely attributed to the structure-function relationship, which is not well understood. In this study, we examine the low-frequency phonons of the double perovskite Cs 2 AgBiBr 6 using neutron inelastic scattering. We find that the acoustic phonon lifetimes decrease from 16 to 3 ps along Γ to X, which is indicative of significant anharmonicity that contributes to the ultralow thermal conductivity. Additionally, we observe a linear temperature dependence of the square of the zone-center soft optical phonon energy, which is consistent with a weakly first-order displacive cubic-tetragonal structural phase transition. These results provide a deeper understanding of the lattice dynamics and phase transitions in MHPs as well as the effects of anharmonicity by comparison with prototypical hybrid organic-inorganic MHPs, (CH 3 NH 3 ) PbX 3 (X = Br, I).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗