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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Impact of Nanoparticle Size and Surface Chemistry on Peptoid Self-Assembly

Self-assembled organic nanomaterials can be generated by bottom-up assembly pathways where the structure is controlled by the organic sequence and altered using pH, temperature, and solvation. In contrast, self-assembled structures based on inorganic nanoparticles typically rely on physical packing and drying effects to achieve uniform superlattices. By combining these two chemistries to access inorganic–organic nanostructures, we aim to understand the key factors that govern the assembly pathway and structural outcomes in hybrid systems. In this work, we outline two assembly regimes between quantum dots (QDs) and reversibly binding peptoids. These regimes can be accessed by changing the solubility and size of the hybrid (peptoid-QD) monomer unit. The hybrid monomers are prepared via ligand exchange and assembled, and the resulting assemblies are studied using ex-situ transmission electron microscopy as a function of assembly time. In aqueous conditions, QDs were found to stabilize certain morphologies of peptoid intermediates and generate a final product consisting of multilayers of small peptoid sheets linked by QDs. The QDs were also seen to facilitate or inhibit assembly in organic solvents based on the relative hydrophobicity of the surface ligands, which ultimately dictated the solubility of the hybrid monomer unit. Increasing the size of the QDs led to large hybrid sheets with regions of highly ordered square-packed QDs. A second, smaller QD species can also be integrated to create binary hybrid lattices. Furthermore, these results create a set of design principles for controlling the structure and structural evolution of hybrid peptoid-QD assemblies and contribute to the predictive synthesis of complex hybrid matter.

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

The Ghent Hybrid model in NuWro: a new neutrino single-pion production model in the GeV regime

Neutrino-induced single-pion production constitutes an essential interaction channel in modern neutrino oscillation experiments, with its products building up a significant fraction of the observable hadronic final states. Frameworks of oscillation analyses strongly rely on Monte Carlo neutrino event generators, which provide theoretical predictions of neutrino interactions on nuclear targets. Thus, it is crucial to integrate state-of-the-art single-pion production models with Monte Carlo simulations to prepare for the upcoming systematics-dominated landscape of neutrino measurements. In this work, we present the implementation of the Ghent Hybrid model for neutrino-induced single-pion production in the NuWro Monte Carlo event generator. The interaction dynamics includes coherently-added contributions from nucleon resonances and a non-resonant background, merged into the pythia branching predictions in the deep-inelastic regime, as instrumented by NuWro. This neutrino-nucleon interaction model is fully incorporated into the nuclear framework of the generator, allowing it to account for the influence of both initial- and final-state nuclear medium effects. We compare the predictions of this integrated implementation with recent pion production data from accelerator-based neutrino experiments. The results of the novel model show improved agreement of the generator predictions with the data and point to the significance of the refined treatment of the description of pion-production processes beyond the ∆ region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Optimizing the critical temperature and superfluid density of a metal-superconductor bilayer

A promising path to realizing higher superconducting transition temperatures 𝑇 c is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a more robust superconducting state. Here, in this work, we add numerical support to the hypothesis that a strongly interacting superconductor weakened by phase fluctuations can boost its 𝑇 c by hybridizing the system with a metal. Using determinant quantum Monte Carlo, we simulate a two-dimensional bilayer composed of an attractive Hubbard model and a metallic layer in two regimes of the interaction strength −|𝑈|. In the strongly interacting regime, we find that increasing the interlayer hybridization 𝑡 ⊥ results in a nonmonotonic enhancement of 𝑇 c , with an optimal value comparable to the maximum 𝑇 c observed in the single-layer attractive Hubbard model, confirming trends inferred from other approaches. In the intermediate coupling regime, when −|𝑈| is close to the value associated with the maximum 𝑇 c of the single-layer model, increasing 𝑡 ⊥ tends to decrease 𝑇 c , implying that the correlated layer was already optimally tuned. Importantly, we demonstrate that the mechanism behind these trends is related to enhancement in the superfluid stiffness, as was initially proposed by Kivelson [Phys. B: Condens. Matter 318, 61 (2002)].

Zhang, Yutan [Univ. of California, Davis, CA (Unit↗
DOE OSTI2020

Quantum nondemolition photon counting with a hybrid electromechanical probe

Quantum nondemolition (QND) measurements of photons is a much pursued endeavor in the field of quantum optics and quantum information processing. Here, we propose a hybrid optoelectromechanical platform that integrates a cavity system with a hybrid electromechanical probe for QND photon counting. Building upon a mechanical-mode-mediated nonperturbative electro-optical dispersive coupling, our protocol performs the QND photon counting measurement by means of the current-voltage characteristics of the probe. In particular, we show that the peak voltage shift of the differential conductance is linearly dependent on the photon occupation number, thus providing a sensitive measure of the photon number, especially in the strong optomechanical coupling regime. Here, given that our proposed hybrid system is compatible with state-of-the-art experimental techniques, we discuss its implementations and anticipate applications in quantum optics and polariton physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Multimode Strong Coupling in Cavity Optomechanics

Optomechanical systems show great potential as quantum transducers and information storage devices for use in future hybrid quantum networks. In this context, optomechanical strong coupling can enable efficient, high-bandwidth, and deterministic transfer of quantum states. While optomechanical strong coupling has been realized at optical frequencies, it has proven difficult to identify a robust optomechanical system that features the low loss and high coupling rates required for more sophisticated control of mechanical motion. In this paper, we demonstrate strong coupling in a Brillouin-based bulk cavity optomechanical system in both the single-mode and the multimode strong-coupling regime, which leads to a useful device both for applications in quantum information and for investigating decoherence phenomena in bulk acoustic wave resonators. Using nontrivial mode hybridizations in the strong-coupling regime, we create hybridized photonic-phononic modes with lifetimes that are significantly longer than those of the uncoupled system. This surprising lifetime enhancement, which results from the interference of decay channels, showcases the use of multimode strong coupling as a general strategy to control extrinsic decoherence mechanisms. Moreover, phonons supported by such bulk-acoustic-wave resonators have a collection of properties, including high frequencies, long coherence times, and robustness against thermal decoherence, that make this optomechanical system particularly enticing for applications such as quantum transduction and memories. Hence, this system provides access to phenomena in a previously unexplored regime of optomechanical interactions and could serve as an important building block for future quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory

In this work, we apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the range-separation parameter for undoped systems to calculate accurate results for dopant activation energies. We apply this strategy for tuning functionals to study doped nanocrystals up to 2.5 nm in diameter at the hybrid functional level. In this confinement regime, the P- and B- dopants have large activation energies and have strongly localized states that lie deep within the energy gaps. Structural relaxation plays a greater role for B-substituted dopants and contributes to the increase in activation energy when the B dopant is near the nanocrystal surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Surface Local Impurity Scattering as a Probe for Topological Kondo Insulators

Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) is also theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the feasibility of topological nature in SmB 6 is intensively analyzed by several complementary probes. Here by starting with a minimal-orbital Anderson lattice model, the local electronic structure is explored in a Kondo insulator. It is showed that the two strong topological regimes sandwiching the weak topological regime give rise to a single Dirac cone, which is located near the center or corner of the surface Brillouin zone. It is further found that, when a single impurity is placed on the surface, low-energy resonance states are induced in the weak scattering limit for the strong TKI regimes and the resonance level moves monotonically across the hybridization gap with the strength of impurity scattering potential; while low energy states can only be induced in the unitary scattering limit for the weak TKI regime, where the resonance level moves universally toward the center of the hybridization gap. These impurity-induced low-energy quasiparticles will lead to characteristic signatures in scanning tunneling microscopy/spectroscopy, which has recently found success in probing into exotic properties in heavy fermion systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stimulated Emission from Below the Bandgap in Giant Quantum Shells

Colloidal semiconductor nanocrystals (NCs) have emerged as promising candidates for developing solution-processable optical gain media, with potential applications in integrated photonic circuits and lasers. However, the deployment of NCs in these technologies has been hindered by nonradiative Auger recombination of multiexciton states, which shortens the optical gain lifetime and reduces its spectral range. Here, we demonstrate that these limitations can be overcome by using giant colloidal quantum shells (g-QSs), comprising a quantum-confined CdSe shell grown over a large (~14 nm) CdS bulk core. Such bulk-nanoscale architecture minimizes exciton–exciton interactions, leading to suppressed Auger recombination and one of the broadest gain bandwidths reported for colloidal nanomaterials, spanning energies both above and, remarkably, below the bandgap. Ultrafast transient absorption and photoluminescence measurements demonstrate that the high-energy portion of optical gain arises from states containing more than 15 excitons per particle while the unusual sub-bandgap gain behaviour results from an Auger-assisted radiative recombination, a mechanism that has traditionally been viewed as a loss pathway. Altogether, these results reveal a unique gain regime associated with bulk-nanocrystal hybrid systems, which offers a promising path toward solution-processable light sources.

Absorption↗
DOE OSTI2023

Parallel transport modeling of linear divertor simulators with fundamental ion cyclotron heating *

Abstract The Material Plasma Exposure eXperiment (MPEX) is a steady state linear device with the goal to perform plasma material interaction studies at future fusion reactor relevant conditions. A prototype of MPEX referred as ‘Proto-MPEX’ is designed to carry out research and development related to source, heating and transport concepts on the planned full MPEX device. The auxiliary heating schemes in MPEX are based on cyclotron resonance heating with radio frequency (RF) waves. Ion cyclotron heating (ICH) and electron cyclotron heating in MPEX are used to independently heat the ions and electrons and provide fusion divertor conditions ranging from sheath-limited to fully detached divertor regimes at a material target. A hybrid particle-in-cell code- PICOS++ is developed and applied to understand the plasma parallel transport during ICH in MPEX/Proto-MPEX to the target. With this tool, evolution of the distribution function of MPEX/Proto-MPEX ions is modeled in the presence of (a) Coulomb collisions, (b) volumetric particle sources and (c) quasi-linear RF-based ICH. The code is benchmarked against experimental data from Proto-MPEX and simulation data from B2.5 EIRENE. The experimental observation of ‘density-drop’ near the target in Proto-MPEX and MPEX during ICH is demonstrated and explained via physics-based arguments using PICOS++ modeling. In fact, the density drops at the target during ICH in Proto-MPEX/MPEX to conserve the flux and to compensate for the increased flow during ICH. Furthermore, sensitivity scans of various plasma parameters with respect to ICH power are performed for MPEX to investigate its role on plasma transport and particle and energy fluxes at the target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Quantum advantage for noisy channel discrimination

Many quantum mechanical experiments can be viewed as multiround interactive protocols between known quantum circuits and an unknown quantum process. Fully quantum “coherent” access to the unknown process is known to provide an advantage in many discrimination tasks compared to when only incoherent access is permitted, but it is unclear if this advantage persists when the process is noisy. Here, we show that a quantum advantage can be maintained when distinguishing between two noisy single-qubit rotation channels. Numerical and analytical calculations reveal a distinct transition between the performance of fully coherent and fully incoherent protocols as a function of noise strength. Moreover, the size of the region of coherent quantum advantage shrinks inverse polynomially in the number of channel uses, and in an intermediate regime an improved strategy is a hybrid of fully coherent and fully incoherent subroutines. The fully coherent protocol is based on quantum signal processing, suggesting a generalizable algorithmic framework for the study of quantum advantage in the presence of realistic noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Commissioning the DIRC Detector and Searching for Axion-like Particles at GlueX

This thesis centers around problems in the study of the strong nuclear force. The GlueX DIRC, a Cherenkov radiation-based detector, was proposed to upgrade the particle identification capability of the GlueX experiment, which aims to perform quantitative tests of Quantum Chromodynamics in the nonperturbative regime by searching for and studying hybrid mesons. This thesis describes the construction, commissioning, reconstruction, and calibration of the GlueX DIRC detector. Originally proposed to solve the strong CP problem, axions and axion-like particles are hypothetical pseudoscalar particles found in many proposed extensions to the Standard Model of particle physics. This thesis presents a search for photoproduction of axion-like particles using data in photon-proton interactions collected by the GlueX experiment at Jefferson Laboratory in the $\gamma\gamma$ and $\pi^+\pi^-\pi^0$ final states of the axion-like particles. In addition, the Monte Carlo modeling of the strong interaction at low energies leads to challenges known as the event generator tuning problem. This thesis presents a novel approach to the Monte Carlo event generator tuning problem using Bayesian optimization.

Yang, Yunjie↗
DOE OSTI2024

Quantum criticality in coupled hybrid metal-semiconductor islands

We show that the combined effects of a dynamical Coulomb blockade and integer quantum Hall effect in a coupled hybrid metal-semiconductor setup provide a pathway for realizing resonant tunneling in Luttinger liquids. This hybrid setup can be brought to the quantum critical regime by varying gate voltages and contact resistances. We explore the nature of quantum criticality, Kondo effect, charge fractionalization, and transport in such a hybrid setup, and verify their robust non-Fermi-liquid behaviors. In conclusion, our work opens a promising route for quantum simulating exotic zero-temperature quantum critical phenomena associated with Luttinger-liquid physics in a nanoengineered electronic circuit with well-defined quantum Hall channels.

Coulomb blockade↗
DOE OSTI2025

Dynamical phase transition in a strongly hybridized phonon-triplon chain

In this article, we study a dimerized spin-1/2 chain, such as CuGeO 3 , hosting triplon excitations coupled to optical phonons under weak terahertz laser driving. Both phonons and triplons weakly lose energy into the surrounding baths, forming a non-equilibrium steady state. In the strong phonon-triplon coupling regime, phonons near the two-triplon continuum hybridize strongly with triplons. Using mean-field Lindblad dynamics, we show that strong hybridization induces sharp first-order phase transitions—either single or simultaneous double—in the emission spectrum, mainly due to nonlinearities in the chain and the instantaneous breaking of spatial inversion symmetry, as captured by the phonon displacement. Using mean-field Floquet analysis of harmonic modes in both sectors, we analytically confirm the existence of these phase transitions. Furthermore, we map the complete steady-state phase diagram by varying key control parameters and provide experimentally relevant parameters for observing these transitions in laser-driven CuGeO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗
DOE OSTI2021

A discrete dislocation dynamics study of precipitate bypass mechanisms in nickel-based superalloys

Order strengthening in nickel-based superalloys is associated with the extra stress required for dislocations to bypass the $\gamma'$ precipitates distributed in the $\gamma$ matrix. Depending on the operating conditions and microstructure, a rich variety of bypass mechanism has been identified, with various shearing and Orowan looping processes gradually giving way to climb bypass as the operating conditions change from the low/intermediate temperatures and high stress regime, to the high temperature and low stress regime. When anti phase boundary (APB) shearing and Orowan looping mechanisms operate, the classical picture is that, at for a given volume fraction, the bypass mechanism changes from shearing to looping with increased particle size and within a broad coexistence size window. Another possibility, which is supported by indirect experimental evidence, is that a third “hybrid” transition mechanism may operate. Here, in this paper we use discrete dislocation dynamics (DDD) simulations to study dislocation bypass mechanisms in Ni-based superalloys. We develop a new method to compute generalized stacking fault forces in DDD simulations, based on a concept borrowed from complex analysis and known as the winding number of a closed curve about a point. We use this method to study the mechanisms of bypass of a square lattice of spherical $\gamma'$ precipitates by $a/2\langle110\rangle$ {111} edge dislocations, as a function of the precipitates volume fraction and size. We show that not only the hybrid mechanism is possible, but also that it operates as the transition mechanism between the shearing and looping regimes over a wide range of precipitates volume fraction and radii. Based on our simulation results, we propose a simple model for the strength of this mechanism. We also consider the effects of a $\gamma$/$\gamma'$ lattice misfit on the bypass mechanisms, which we approximate by an additional precipitate stress computed according to Eshelby’s inclusion theory. We show that in the shearing and hybrid looping-shearing regimes, a lattice misfit generally results in an increased bypass stress. For sufficiently high lattice misfit, the critical bypass configuration in attractive dislocation-precipitates interactions changes dramatically, and the bypass stress is controlled by the pinning of the trailing dislocation on the exit side of the precipitates, similar to what has been reported in the high-temperature creep literature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Polariton Dynamics in Two-Dimensional Ruddlesden–Popper Perovskites Strongly Coupled with Plasmonic Lattices

Strong coupling between light and matter can produce hybrid eigenstates known as exciton-polaritons. Although polariton dynamics are important photophysical properties, the relaxation pathways of polaritons in different coupling regimes have seen limited attention. This paper reports the dynamics of hybridized states from 2D Ruddlesden-Popper perovskites coupled to plasmonic nanoparticle lattices. The open cavity architecture of Al lattices enables the coupling strength to be modulated by varying either the lead halide perovskite film thickness or the superstrate refractive index. Both experiments and finite-difference time-domain simulations of the optical dispersion diagrams showed avoided crossings that are a signature of strong coupling. Furthermore, our analytical model also elucidated the correlation between the exciton/plasmon mixing ratio and polariton coupling strength. Using fs-transient absorption spectroscopy, we found that both the upper and lower polaritons have shorter lifetimes than the excitons and that polaritons can show faster excited state dynamics when they have access to additional energy transfer channels.

2D perovskite↗
DOE OSTI2020

Simulation of the eigenmode spectrum below the Toroidicity-induced Alfvén Eigenmode gap generated by the coupling of Alfvén and slow-magnetosonic waves in tokamaks

The discrete Alfven Eigenmode spectrum below the TAE frequency is studied for hybrid and sawtooth scenarios in tokamaks whereby the full coupling between the Alfven and slow magnetosonic waves are taken into account. In this frequency regime the ususally applied slow-sound approximation is not valid and modes in this frequency regime were recently called Alfven-Slow Eigenmodes (ASE). For the hybrid scenarios (central q ≈ 2 up to ρ ≈ 0.6) a rich spectrum of eigenmodes was found that depend on the plasma pressure and magnetic shear. It was found that the number of modes below the TAE gap is the highest for weakly reversed q~profiles while the number of modes increases with pressure. For zero central shear q-profiles the number of modes is lower than in the reversed shear case while for the normal shear hybrid q-profiles the number of eigenmode first increased with increasing pressure followed by a decrease in the number of eigenmodes. For plasma scenarios with central q < 1 (sawtoothing plasmas) modes were found outside the q=1 surface that are consistent with observations in contrast to the conventional BAE which located at the q=1 surface. The frequency behaviour of the modes below the TAE gap was studied for a reversed shear q-profile in which q_min was varied and it was found that ASEs increase and/or decrease in frequency as function of q_min thereby emerging from and/or disappearing into the continuum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A Hybrid Finite-Volume, Discontinuous Galerkin Discretization for the Radiative Transport Equation

In this report we propose a hybrid spatial discretization for the radiative transport equation that combines a second-order discontinuous Galerkin (DG) method and a second-order finite-volume (FV) method. The strategy relies on a simple operator splitting that has been used previously to combine different angular discretizations. Unlike standard FV methods with upwind fluxes, the hybrid approach is able to accurately simulate problems in scattering dominated regimes. However, it requires less memory and yields a faster computational time than a uniform DG discretization. In addition, the underlying splitting allows naturally for hybridization in both space and angle. Numerical results are given to demonstrate the efficiency of the hybrid approach in the context of discrete ordinate angular discretizations and Cartesian spatial grids.

97 MATHEMATICS AND COMPUTING↗