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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Coupling to octahedral tilts in halide perovskite nanocrystals induces phonon-mediated attractive interactions between excitons

Understanding the origin of electron–phonon coupling in lead halide perovskites is key to interpreting and leveraging their optical and electronic properties. Here we show that photoexcitation drives a reduction of the lead–halide–lead bond angles, a result of deformation potential coupling to low-energy optical phonons. We accomplish this by performing femtosecond-resolved, optical-pump–electron-diffraction-probe measurements to quantify the lattice reorganization occurring as a result of photoexcitation in nanocrystals of FAPbBr 3 . Our results indicate a stronger coupling in FAPbBr 3 than CsPbBr 3 . We attribute the enhanced coupling in FAPbBr 3 to its disordered crystal structure, which persists down to cryogenic temperatures. We find the reorganizations induced by each exciton in a multi-excitonic state constructively interfere, giving rise to a coupling strength that scales quadratically with the exciton number. This superlinear scaling induces phonon-mediated attractive interactions between excitations in lead halide perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Domain coupling in activation of a family C GPCR

Abstract The G protein-coupled metabotropic glutamate receptors form homodimers and heterodimers with highly diverse responses to glutamate and varying physiological functions. We employ molecular dynamics, single-molecule spectroscopy and hydrogen–deuterium exchange to dissect the activation pathway triggered by glutamate. We find that activation entails multiple loosely coupled steps, including formation of an agonist-bound, pre-active intermediate whose transition to active conformations forms dimerization interface contacts that set efficacy. The agonist-bound receptor populates at least two additional intermediates en route to G protein-coupling conformations. Sequential transitions into these states act as ‘gates’, which attenuate the effects of glutamate. Thus, the agonist-bound receptor is remarkably dynamic, with low occupancy of G protein-coupling conformations, providing considerable headroom for modulation by allosteric ligands. Sequence variation within the dimerization interface, as well as altered conformational coupling in receptor heterodimers, may contribute to precise decoding of glutamate signals over broad spatial and temporal scales.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Quarkonium suppression in strongly coupled plasmas

Suppression of open heavy quarks and quarkonia in heavy-ion collisions are among the most informative probes of quark-gluon plasma (QGP). Interpreting the full wealth of data obtained from the collision events requires a precise theoretical understanding of the evolution of heavy quarks and quarkonia as they propagate through a strongly coupled plasma. Such calculations require the evaluation of a gauge-invariant correlator of chromoelectric fields. This chromoelectric correlator encodes all the characteristics of QGP that the dissociation and recombination dynamics of quarkonium are sensitive to, which is to say can in principle measure. We review its distinctive qualitative features at weak coupling in QCD up to next-to-leading order and at strong coupling in N = 4 SYM using the AdS/CFT correspondence, as well as its formulation in Euclidean QCD. Furthermore, we report on recent progress in applying our results to the calculation of the final quarkonium abundances after propagating through a cooling droplet of QGP, which illustrates how we may learn about QGP from quarkonium measurements. We devote special attention to how the presence of a strongly coupled plasma modifies the transport description of quarkonium, in comparison to approaches that rely on weak coupling approximations to describe quarkonium dissociation and recombination.

Scheihing-Hitschfeld, Bruno [University of Califor↗
DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗
DOE OSTI2020

Power matching to pulsed inductively coupled plasmas

Matching of power delivery to nonlinear loads in plasma processing is a continuing challenge. Plasma reactors used in microelectronics fabrication are increasingly multi-frequency and/or pulsed, producing a non-linear and, in many cases, non-steady state electrical termination that can complicate efficient power coupling to the plasma. This is particularly the case for pulsed inductively coupled plasmas where the impedance of the plasma can significantly change during the start-up-transient and undergo an E–H (capacitive-to-inductive) transition. In this paper, we discuss the results from a computational investigation of the dynamics of power matching to pulsed inductively coupled plasmas (Ar/Cl 2 mixtures of tens of mTorr pressure) using fixed component impedance matching networks and their consequences on plasma properties. In this investigation, we used set-point matching where the components of the matching network provide a best-case impedance match (relative to the characteristic impedance of the power supply) at a chosen time during the pulsed cycle. Matching impedance early during the pulse enables power to feed the E-mode, thereby emphasizing capacitive coupling and large excursions in the plasma potential. This early power coupling enables a more rapid ramp-up in plasma density while being mismatched during the H-mode later in the pulse. The early match also produces more energetic ion bombardment of surfaces. Matching late in the pulse diminishes power dissipated in the E-mode at the cost of also reducing the rate of increase in plasma density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Tuning spin–orbit coupling in (6,5) single-walled carbon nanotube doped with sp 3 defects

Single-walled carbon nanotubes (SWCNTs) containing sp 3 defects are a promising class of optoelectronic materials with bright photoluminescence and demonstrated single-photon emission. Using density functional theory simulations, complemented by measurements, we investigate the electronic structure of a series of quantum defects attached to (6,5) SWCNT with the goal of tuning the spin–orbit coupling by introduction of a heavy atom in the defect structure. We characterize the ground state electronic and spin properties of four synthesized and three potential defects on the tube and find that all of the synthesized defects considered introduce a localized midgap defect-centered state containing a single electron, ≈0.2–0.3 eV above the valence band. The spin density is located at the sp 3 defect site with negligible spin–orbit coupling even with the presence of a Pd atom. Three additional functional groups were tested via computation to increase spin localization near the metal, thereby increasing spin–orbit coupling. We predict that only the chlorodiphosphanepalladium(II)– [Cl(PH 3 ) 2 Pd(II)–] defect results in increased spin–orbit splitting of the defect state and the conduction band associated with the pristine-like SWCNT, a measure of the spin–orbit coupling of excited state transitions. This study suggests that for unpassivated sp 3 defects in (6,5) SWCNT, forming a direct bond between a heavy atom and the sp 3 carbon allows for tuning of spin–orbit coupling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Effects of Coulomb coupling on friction in strongly magnetized plasmas

The friction force on a test particle traveling through a plasma that is both strongly coupled and strongly magnetized is studied using molecular dynamics simulations. In addition to the usual stopping power component aligned antiparallel to the velocity, a transverse component that is perpendicular to both the velocity and Lorentz force is observed. This component, which was recently discovered in weakly coupled plasmas, is found to increase in both absolute and relative magnitude in the strongly coupled regime. Strong coupling is also observed to induce a third component of the friction force in the direction of the Lorentz force. These first-principles simulations reveal novel physics associated with collisions in strongly coupled, strongly magnetized, plasmas that are not predicted by existing kinetic theories. The effect is expected to influence macroscopic transport in a number of laboratory experiments and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Toward the core-edge coupling of delta-f and total-f gyrokinetic models

The coupling of core reduced delta-f and edge total-f gyrokinetic models could enable a significant speed-up of the whole device modeling simulations. It is thus interesting to compare these models in the core where they will be coupled. The main difference between these models is the presence of the zeroth order term on the right-hand side of the total-f gyrokinetic equation. This term is responsible for driving a radial electric field that is also associated with Geodesic acoustic mode-like oscillations. To investigate the coupling between these models, the subsequent large-scale gyrokinetic 3D turbulence simulations have been performed starting from an already saturated gyrokinetic axisymmetric equilibria (collisions are not included). This work has also been extended to couple different axisymmetric and turbulent models available in XGC. It is shown that the radial electric field and its drive have to be taken care of consistently while coupling different models together.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Coherent detection of hidden spin–lattice coupling in a van der Waals antiferromagnet

Strong interactions between different degrees of freedom lead to exotic phases of matter with complex order parameters and emergent collective excitations. Conventional techniques, such as scattering and transport, probe the amplitudes of these excitations, but they are typically insensitive to phase. Therefore, novel methods with phase sensitivity are required to understand ground states with phase modulations and interactions that couple to the phase of collective modes. Here, by performing phase-resolved coherent phonon spectroscopy (CPS), we reveal a hidden spin–lattice coupling in a vdW antiferromagnet FePS 3 that eluded other phase-insensitive conventional probes, such as Raman and X-ray scattering. With comparative analysis and analytical calculations, we directly show that the magnetic order in FePS 3 selectively couples to the trigonal distortions through partially filled t 2 g orbitals. This magnetoelastic coupling is linear in magnetic order and lattice parameters, rendering these distortions inaccessible to inelastic scattering techniques. Our results not only capture the elusive spin–lattice coupling in FePS 3 but also establish phase-resolved CPS as a tool to investigate hidden interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Photoenzymatic Csp 3 –Csp 3 bond formation via enzyme-templated radical–radical coupling

Cross-couplings are essential reactions in modern chemical synthesis, enabling the rapid construction of complex molecules from simple precursors. Transition metal catalysts are prized for these transformations because their reactivity and selectivity can be tuned via judicious selection of the metal and ligand. Although enzymes offer analogous opportunities for tuning via protein engineering, their application to cross-coupling remains limited, as nature relies on alternative paradigms for building molecular complexity. Here, we report the cross-coupling of alkyl halides and benzylic carboxylic acids using an engineered flavin-dependent lactate monooxygenase—a photoenzyme. The enzyme achieves this feat by exploiting the redox versatility of the flavin cofactor. Stoichiometric experiments, ultrafast spectroscopy, and computational studies support a mechanism in which photoexcited flavin quinone initiates the reaction via oxidative decarboxylation to generate a benzylic radical. The resulting flavin semiquinone can reduce the alkyl halide to form a second organic radical within the protein active site, which rapidly engages in C(sp 3 )–C(sp 3 ) bond formation. A variant was engineered to control the stereochemical outcome of this radical–radical coupling event, highlighting the ability of the protein to alter the energetic barrier for a mechanistic step that is traditionally understood to be near barrierless. This work demonstrates that the scope for nonnative reaction mechanisms in biocatalysis far exceeds previously established bounds and has potential to solve a variety of reactivity challenges in cross-coupling chemistry.

biocatalysis↗
DOE OSTI2023

Coupled Monte Carlo Transport and Conjugate Heat Transfer for Wire-Wrapped Bundles Within the MOOSE Framework

Cardinal is an open-source application that couples OpenMC Monte Carlo transport and NekRS computational fluid dynamics (CFD) to the Multiphysics Object-Oriented Simulation Environment (MOOSE), closing neutronics and thermal-fluid gaps in conducting high-resolution multiscale and multiphysics analyses of nuclear systems. We first provide a brief introduction to Cardinal's software design, data mapping, and coupling strategy to highlight our approach to overcoming common challenges in high-fidelity multiphysics simulations. Here we then present two Cardinal simulations for hexagonal pin bundles. The first is a validation of Cardinal's conjugate heat transfer coupling of NekRS's Reynolds-Averaged Navier Stokes model with MOOSE's heat conduction physics for a bare seven-pin Freon-12 bundle flow experiment. Predictions for pin surface temperatures under three different heating modes agree reasonably well with experimental data and similar CFD modeling from the literature. The second simulation is a multiphysics coupling of OpenMC, NekRS, and BISON for a reduced-scale, seven-pin wire-wrapped version of an Advanced Burner Reactor bundle. Wire wraps are approximated using a momentum source model, and coupled predictions are provided for velocity, temperature, and power distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

High-field side scrape-off layer density profile measurements and implications for high-field side LHCD coupling in DIII-D

The high-field side (HFS) scrape-off layer (SOL) is an often under-diagnosed region of tokamak plasmas. Situated in a region with favorable curvature, the HFS SOL has minimal turbulence-induced radial transport compared to the low-field side. Using profile reflectometry, the HFS SOL density profile is measured with high temporal resolution for a wide range of DIII-D plasma discharges for the first time. The magnetic configuration, particularly the location of the secondary separatrix (SS) largely determines the HFS SOL density profile. Additionally, density perturbations induced by edge-localized modes (ELMs) are observed in the HFS SOL, and the impact of ELMs on the SOL density profile is characterized for a range of magnetic configurations. It is found that ELM-induced HFS SOL perturbations are generally localized to within the SS and ELM-induced changes to the HFS wall density are minimized in near double-null configurations. The characterization of the HFS SOL density profile on DIII-D is crucial for the effective coupling of the planned HFS lower hybrid current drive (LHCD) launcher. Experimental HFS SOL measurements are used as input to full-wave simulations of LHCD coupling. Furthermore, this work simulates the effect of the magnetic configuration on LHCD coupling. It also simulates LHCD coupling in ELMs and high q min discharges. During such discharges, the LHCD coupling is predicted to be resilient to ELM-induced SOL density perturbations.

high-field side↗
DOE OSTI2022

Estimation of biquadratic and bicubic Heisenberg effective couplings from multiorbital Hubbard models

Abstract We studied a multi-orbital Hubbard model at half-filling for two and three orbitals per site on a two-site cluster via full exact diagonalization, in a wide range for the onsite repulsion U , from weak to strong coupling, and multiple ratios of the Hund coupling J H to U . The hopping matrix elements among the orbitals were also varied extensively. At intermediate and large U , we mapped the results into a Heisenberg model. For two orbitals per site, the mapping is into a S = 1 Heisenberg model where by symmetry both nearest-neighbor ( S i ⋅ S j ) and ( S i ⋅ S j ) 2 are allowed, with respective couplings J 1 and J 2 . For the case of three orbitals per site, the mapping is into a S = 3/2 Heisenberg model with ( S i ⋅ S j ), ( S i ⋅ S j ) 2 , and ( S i ⋅ S j ) 3 terms, and respective couplings J 1 , J 2 , and J 3 . The strength of these coupling constants in the Heisenberg models depend on the U , J H , and hopping amplitudes of the underlying Hubbard model. Our study provides a first crude estimate to establish bounds on how large the ratios J 2 / J 1 and J 3 / J 1 can be. We show that those ratios appear rather limited and, as a qualitative guidance, we conclude that J 2 / J 1 is less than 0.4 and J 3 / J 1 is less than 0.2, establishing bounds on effective models for strongly correlated Hubbard systems. Moreover, the intermediate Hubbard U regime was found to be the most promising to enhance J 2 / J 1 and J 3 / J 1 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Use of differential plasma rotation to prevent disruptive tearing mode onset from 3-wave coupling

Abstract Plasma differential rotation is found to be capable of preventing disruptive neoclassical tearing modes (NTMs) seeded by nonlinear three-wave coupling. As tearing modes degrade confinement and can lead to disruptions, stabilization strategies are crucial to the successful operation of future devices. In ITER-relevant scenarios on DIII-D, rotationally coupled m / n = 1/1 and 3/2 modes have been observed to drive 2/1 islands through three-wave coupling. The frequency of the driven 2/1 mode is set by matching conditions and the frequencies of the driving modes. When the driven mode frequency matches the local plasma rotation frequency, e.g. at low differential rotation, the driven 2/1 island can grow into a disruptive NTM. Using neutral beam torque as an actuator to scan the differential rotation, these experiments demonstrate that a sufficiently large frequency mismatch prevents destabilization of disruptive 2/1 NTMs by three-wave coupling. This work indicates that differential rotation can be used as an actuator to prevent NTMs seeded by three-wave coupling.

Richner, N. J. (ORCID:0000000155443915)↗
DOE OSTI2025

Search for 𝛾⁢𝐻 production and constraints on the Yukawa couplings of light quarks to the Higgs boson

A search for 𝛾⁢𝐻 production is performed with data from the CMS experiment at the LHC corresponding to an integrated luminosity of 138 fb −1 at a proton-proton center-of-mass collision energy of 13 TeV. The analysis focuses on the topology of a boosted Higgs boson recoiling against a high-energy photon. The final states of 𝐻 → $b\bar{b}$ and 𝐻 → 4⁢ℓ are analyzed. This study examines effective 𝐻⁡𝑍⁢𝛾 and 𝐻⁡𝛾⁢𝛾 anomalous couplings within the context of an effective field theory. In this approach, the production cross section is constrained to be 𝜎 𝛾⁢𝐻 < 16.4 fb at 95% confidence level (CL). Simultaneous constraints on four anomalous couplings involving 𝐻⁡𝑍⁢𝛾 and 𝐻⁡𝛾⁢𝛾 are provided. Additionally, the production rate for 𝐻 → 4⁢ℓ is examined to assess potential enhancements in the Yukawa couplings between light quarks and the Higgs boson. Assuming the standard model values for the Yukawa couplings of the bottom and top quarks, the following simultaneous constraints are obtained: 𝜅 𝑢 =(0.0 ± 1.5) ×10 3 , 𝜅 𝑑 = (0.0$^{+6.7}_{−6.8}$) × 10 2 , 𝜅 𝑠 = 0$^{+30}_{−32}$, and 𝜅 𝑐 =0.0$^{+2.3}_{−2.8}$. This rules out the hypothesis that up- or down-type quarks in the first or second generation have the same Yukawa couplings as those in the third generation, with a CL greater than 95%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The X17 with Chiral Couplings

In recent years, the ATOMKI collaboration has performed a series of measurements of excited nuclei, observing a resonant excess of electron-positron pairs at large opening angles compared to the Standard Model prediction. The excess has been hypothesized to be due to the production of a new spin-1 or spin-0 particle, X17, with a mass of about 17 MeV. Recently, the PADME experiment has reported an excess in the $e^+e^-$ cross section at center-of-mass energies near 17 MeV, perhaps further hinting at the existence of a new state. Studies of the spin-1 case have hitherto focused on either vector {\em or} axial-vector couplings to quarks and leptons, whereas UV theories more naturally produce {\em both} vector and axial-vector (\textit{i.e.} chiral) couplings, analogous to the Standard Model weak interactions. We consider the ATOMKI anomalies in the context of an $X$ with chiral couplings to quarks and explore the parameter space that can explain the ATOMKI anomalies, contrasting them with experimental constraints. We find that it is possible to accommodate the reported ATOMKI signals. However, the $99\%$ CL region is in tension with null results from searches for atomic parity violation and direct searches for new low mass physics coupled to electrons. This tension is found to be driven by the magnitude of the reported excess in the transition of $^{12}{\rm C}(17.23)$, which drives the best-fit region towards excluded couplings.

Fieg, Max H. [UC, Irvine; UC, Irvine (main); Fermi↗
DOE OSTI2022

Radiative properties of an artificial atom coupled to a Josephson-junction array

We study the radiative properties—the Lamb shift, Purcell decay rate, and spontaneous emission dynamics—of an artificial atom coupled to a long, multimode cavity formed by an array of Josephson junctions. Introducing a tunable coupling element between the atom and the array, we demonstrate that such a system can exhibit a crossover from a perturbative to a nonperturbative regime of light-matter interaction as one strengthens the coupling between the atom and the Josephson-junction array. As a consequence, the concept of spontaneous emission as the occupation of the local atomic site being governed by a single complex-valued exponent breaks down. This breakdown, we show, can be interpreted in terms of formation of hybrid atom-resonator modes with radiative losses that are nontrivially related to the effective coupling between individual modes. We develop a singular function expansion approach for the description of the open quantum system dynamics in such a multimode nonperturbative regime. This modal framework generalizes the normal-mode description of quantum fields in a finite volume, incorporating exact radiative losses and incident quantum noise at the delimiting surface. Our results are pertinent to recent experiments with Josephson atoms coupled to high-impedance Josephson-junction arrays.

42 ENGINEERING↗
DOE OSTI2023

Quantum Langevin theory for two coupled phase-conjugated electromagnetic waves

We provide a general macroscopic phenomenological formula of quantum Langevin equations for two coupled phase-conjugated electromagnetic fields with linear loss (gain) and complex nonlinear coupling coefficient. The macroscopic phenomenological formula is obtained from the coupling matrix to preserve the field commutation relations and correlations, which does not require knowing the microscopic details of light-matter interaction and internal atomic structures. To validate this phenomenological formula, we take spontaneous four-wave mixing in a double-Λ four-level atomic system as an example to numerically confirm that our macroscopic phenomenological result is consistent with that obtained from the microscopic Heisenberg-Langevin theory. We find that a complex-valued nonlinear coupling coefficient can lead to noises even without linear gain or loss. Lastly, we apply the quantum Langevin equations to study the effects of linear gain and loss, complex phase mismatching, as well as complex nonlinear coupling coefficient in entangled photon pair (biphoton) generation, particularly to their temporal quantum correlations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗