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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The lattice and quantized Yang–Mills theory

Quantized Yang–Mills fields lie at the heart of our understanding of the strong nuclear force. To understand the theory at low energies, we must work in the strong coupling regime. The primary technique for this is the lattice. While basically an ultraviolet regulator, the lattice avoids the use of a perturbative expansion. In this paper, I discuss the historical circumstances that drove us to this approach, which has had immense success, convincingly demonstrating quark confinement and obtaining crucial properties of the strong interactions from first principles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Dissipation in open holography

We exploit the holographic realization of a conformal theory coupled to an external bath realized via a double trace deformation and its gravity dual in terms of transparent boundary conditions in order to map out some basic dissipative properties of this simple open holographic system. In particular, we determine the energy transmission coefficient across the boundary, discover a novel duality relating weak and strong coupling to the external bath, and quantify the dissipation in the system by working out the quasi normal modes.

AdS-CFT correspondence↗
DOE OSTI2024

Structural Insight into a Sixteen Cyanine Dye Construct via Exciton–Exciton Annihilation

Molecular (dye) aggregates play a prominent role in light harvesting and are of interest in quantum information science; however, there are limited reports hat programmably assemble many (>4) dye aggregates featuring strong coupling and exciton delocalization. Using oligonucleotides with four Cy5s covalently linked in series along the phosphate backbone, we bring four, eight, and sixteen Cy5s in close proximity by assembling four-armed junctions. We elucidate their structure via gel electrophoresis and steady-state and transient optical spectroscopy. We find that Cy5 has a strong propensity to form tetramer clusters, where the exciton is delocalized over all four Cy5s, that the exciton is not delocalized beyond tetramer clusters in the eight and sixteen Cy5 constructs, and that the sixteen Cy5 construct may consist of pairs of tetramer clusters that are isolated from one another. Many-dye aggregates such as these may serve useful as antennae for their intense light absorption and spatially directed energy transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Nonplanar solitons collision in ultracold neutral plasmas

Collisions between two nonplanar ion-acoustic solitons in strongly coupled ultracold neutral plasmas composed of ion fluid and non-Maxwellian (nonthermal or superthermal) electron distributions are investigated. The extended Poincare-Lighthill-Kuo method is used to obtain coupled nonplanar Kortweg-de Vries equations for describing the system. The nonplanar phase shifts after the interaction of the two solitons are calculated. It is found that the properties of the nonplanar colliding solitons and its corresponding phase shifts are different from those in the planar case. The polarity of the colliding solitons strongly depends on the type of the non-Maxwellian electron distributions. A critical nonthermality parameter β{sub c} is identified. For values of β ≤ β{sub c} solitons with double polarity exist, while this behavior cannot occur for superthermal plasmas. The phase shift for nonthermal plasmas increases below β{sub c} for a positive soliton, but it decreases for β > β{sub c} for a negative soliton. For superthermal plasmas, the phase shift enhances rapidly for low values of spectral index κ and higher values of ions effective temperature ratio σ{sub *}. For 2 ≲ κ<10, the phase shift decreases but does not change for κ > 10. The nonlinear structure, as reported here, is useful for controlling the solitons created in forthcoming ultracold neutral plasma experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Energy spectrum and current-phase relation of a nanowire Josephson junction close to the topological transition

A semiconducting nanowire proximitized by an $\textit{s}$-wave superconductor can be tuned into a topological state by an applied magnetic field. This quantum phase transition is marked by the emergence of Majorana zero modes at the ends of the wire. The fusion of Majorana modes at a junction between two nanowires results in a 4π-periodic Josephson effect. Here, we elucidate how the 4π periodicity arises across the topological phase transition in a highly-transparent short nanowire junction. Owing to a high transmission coefficient, Majorana zero modes coming from different wires are strongly coupled, with an energy scale set by the proximity-induced, field-independent pairing potential. At the same time, the topological spectral gap—defined by competition between superconducting correlations and Zeeman splitting—becomes narrow in the vicinity of the transition point. The resulting hybridization of the fused Majorana states with the spectral continuum strongly affects the electron density of states at the junction and its Josephson energy. We study the manifestations of this hybridization in the energy spectrum and phase dependence of the Josephson current. We pinpoint the experimentally observable signatures of the topological phase transition, focusing on junctions with weak backscattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Studies of pressure-velocity coupling schemes for analysis of incompressible and compressible flows

Two pressure-velocity coupling schemes, both of which solve the fully implicit discretized equations governing the flow of fluids were examined, and the capability of performing large Reynolds number, low Mach number compressible flow calculations were assessed. The semi-implicit iterative SIMPLE algorithm is extended to handle transient compressible flow calculations. This extension takes into account a strong coupling between the pressure and temperature through a correction procedure, based on the equations of state. Results obtained from the extended SIMPLE algorithm are then compared to similar results obtained from the non-iterative PISO algorithm. Both time-dependent and steady state calculations were performed using an axisymmetric 2:1 pipe expansion geometry and laminar flow conditions corresponding to Reynolds number of 1000 and Mach number of 2.0. For calculations simulating a time-dependent compression/expansion process, both schemes exhibit transient features in excellent agreement with each other, and moreover, the PISO method shows a significant computational time reduction of 60 percent over the SIMPLE scheme, regardless of the time step size or grid size employed. The effects of numerical diffusion are shown to be significant in these calculations. For steady state compressible flows, however, the SIMPLE algorithm displays increasing computational efficiency over the PISO method as the time step sizes employed to reach steady state conditions are decreased.

Burgreen, Gregory Wayne↗
DOE OSTI2023

Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics

Oriented attachment (OA) of nanoparticles is an important crystal growth pathway in the synthesis of hierarchical structures. Although a significant understanding of OA has been made, the effect of atomistic misalignment and the roles of solvent/particle and particle/particle interactions on the structure–energy relationship during an OA remain elusive. In this study, we perform molecular dynamics simulations to calculate the potential of mean force (PMF) profile for gibbsite particle translation on a gibbsite slab with 1 or 2 intervening water layers (1W or 2W). The structures of the gibbsite surfaces and the confined water are analyzed to determine how the number and type of hydrogen bonds (H-bonds) influence the free energy profile during the translation. The PMF profile exhibits a periodicity of length 5.078 Å, consistent with the gibbsite unit cell size along the translation direction. The changes in the surface–water and water–water hydrogen bond network and water and surface OH groups’ orientations during the translation are strongly coupled with the changes in the PMF profile in the 1W case. However, when increasing the number of intervening water layers from 1W to 2W, the particle/slab misalignment becomes a dominant factor controlling the behavior of the PMF profile. We also establish a method to quantify misalignment between the particle and the slab, which exhibits a strong correlation with the free energy for the 2W case. These results shed more light into the roles of particle/slab misalignment and hydrogen bond network in the OA of mineral particles in aqueous solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Acid-Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers

Peptide amphiphiles are a class of molecules that can self-assemble into a variety of supramolecular structures, including high-aspect-ratio nanofibers. It is challenging to model and predict the charges in these supramolecular nanofibers because the ionization state of the peptides are not fixed but liable to change due to the acid-base equilibrium that is coupled to the structural organization of the peptide amphiphile molecules. Here, we have developed a theoretical model to describe and predict the amount of charge found on self-assembled peptide amphiphiles as a function of pH and ion concentration. In particular, we computed the amount of charge of peptide amphiphiles nanofibers with the sequence C 16 − V 2 A 2 E 2 . In our theoretical formulation, we consider charge regulation of the carboxylic acid groups, which involves the acid-base chemical equilibrium of the glutamic acid residues and the possibility of ion condensation. The charge regulation is coupled with the local dielectric environment by allowing for a varying dielectric constant that also includes a position-dependent electrostatic solvation energy for the charged species. We find that the charges on the glutamic acid residues of the peptide amphiphile nanofiber are much lower than the same functional group in aqueous solution. There is a strong coupling between the charging via the acid-base equilibrium and the local dielectric environment. Our model predicts a much lower degree of deprotonation for a position-dependent relative dielectric constant compared to a constant dielectric background. Furthermore, the shape and size of the electrostatic potential as well as the counterion distribution are quantitatively and qualitatively different. These results indicate that an accurate model of peptide amphiphile self-assembly must take into account charge regulation of acidic groups through acid–base equilibria and ion condensation, as well as coupling to the local dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Research in Support of TREAT Kinetics Calculations Using Rattlesnake/BISON Coupling Within MAMMOTH

This paper summarizes key aspects of research in evaluation of modeling needs for TREAT transient simulation. Using measured data from transient experiments performed circa 1959 in a small, test core used for startup testing, MAMMOTH multi-physics simulations are per-formed to simulate the core transient behavior. MAMMOTH uses internal libraries from Rattlesnake for time-dependent transport calculations, BISON for fuel performance calcula-tions and the MOOSE multi-physics framework to perform strongly coupled calculations to properly characterize the three-dimensional temperature-driven kinetics performance of the core during rapid power excursions. Early calculations were able to match the general shape of measured transient data but under-predicted peak power. Closer examination of the phys-ics of the core and uncertainty associated with rod positioning led to calculations in which the best estimate of the actual measured reactor period was modeled. This correction resulted in outstanding agreement between measurements and coupled multi-physics simulation results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Coupling of torsion and OH-stretching in tert -butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra

We report the vibrational spectra of gas phase tert-butyl hydroperoxide have been recorded in the OH-stretching fundamental and overtone regions (Δv OH = 1–5) at room temperature using conventional Fourier transform infrared (Δv OH = 1–3) and cavity ring-down (Δv OH = 4–5) spectroscopy. In hydroperoxides, the OH-stretching and COOH torsion vibrations are strongly coupled. The double-well nature of the COOH torsion potential leads to tunneling splitting of the energy levels and, combined with the low frequency of the torsional vibration, results in spectra in the OH-stretching regions with multiple vibrational transitions. In each of the OH-stretching regions, both an OH-stretching and a stretch–torsion combination feature are observed, and we show direct evidence for the tunneling splitting in the OH-stretching fundamental region. We have developed two complementary vibrational models to describe the spectra of the OH-stretching regions, a reaction path model and a reduced dimensional local mode model, both of which describe the features of the vibrational spectra well. We also explore the torsional dependence of the OH-stretching transition dipole moment and show that a Franck–Condon treatment fails to capture the intensity in the region of the stretch–torsion combination features. The accuracy of the Franck–Condon treatment of these features improves with increasing Δv OH .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Degenerate parametric down-conversion facilitated by exciton-plasmon polariton states in a nonlinear plasmonic cavity

Abstract We study the effect of degenerate parametric down-conversion (DPDC) in an ensemble of two-level quantum emitters (QEs) coupled via near-field interactions to a single surface plasmon (SP) mode of a nonlinear plasmonic cavity. For this purpose, we develop a quantum driven-dissipative model capturing non-equilibrium dynamics of the system in which incoherently pumped QEs have transition frequency tuned near the second-harmonic response of the SPs. Considering the strong coupling regime, i.e. the SP-QE interaction rate exceeds system dissipation rates, we find a critical SP-QE coupling attributed to the phase transition between normal and lasing steady states. Examining fluctuations above the system’s steady states, we predict new elementary excitations, namely, the exciton-plasmon polaritons formed by the two-SP quanta and single-exciton states of QEs. The contribution of two-SP quanta results in the linear scaling of the SP-QE interaction rate with the number of QEs,  o , as opposed to the  o -scaling known for the Dicke and Tavis–Cummings models. We further examine how SP-QE interaction scaling affects the polariton dispersions and power spectra in the vicinity of the critical coupling. For this purpose, we compare the calculation results assuming a finite ensemble of QEs and the model thermodynamic limit. The calculated power spectra predict an interplay of coherent photon emission by QEs near the second-harmonic frequency and correlated photon-pair emission at the fundamental frequency by the SPs (i.e. the photonic DPDC effect).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1989

Calculations of inlet distortion induced compressor flow field instability

Calculations of the onset of flow instability are carried out for low-speed multistage axial compressors operating with asymmetric inlet flow. The modeling of the fluid dynamic interaction between the spoiled and unspoiled sectors of the compressor is the most important feature of the calculation procedure. The calculations show that annulus average slope of the compressor pressure rise characteristic equal to zero is a useful approximate stability criterion for situations where the dynamics of the compressor flow field do not couple strongly to the compression system or the structure of the imposed distortion is not similar to that of the eigenmodes of the flow in the compressor annulus. This criterion is employed to investigate the relationship between the present model and the 'parallel compressor' model. Calculations are also presented for cases when compressor and compressor system are closely coupled, and situations in which the compressor is subjected to a rotating distortion. These first-of-a-kind computations, and the accompanying description of the physical mechanisms, show that the stability of the flow in the compressor can be adversely affected if the temporal or spatial structure of the distortion is such that resonant type responses can be evoked either from the compressor or from compressor/compression system interactions.

Chue, R.↗
DOE OSTI2024

Analytic amplitudes for a pair of Higgs bosons in association with three partons

The pair production of Higgs bosons at the LHC can give information about the triple Higgs boson coupling. We perform an analytic one-loop calculation of the amplitudes for a pair of Higgs bosons in association with three partons, retaining the exact dependence on the quark mass circulating in the loop. These amplitudes constitute the real radiation corrections in the calculation of Higgs boson pair production at next-to-leading order in the strong coupling. The results of an analytic generalised-unitarity computation are simplified via analytic reconstruction in spinor variables. Compact ansätze for kinematic pole residues are iteratively fitted via p-adic evaluations near said poles and subtracted until no pole remains. A new ansatz construction is introduced to minimally parametrise coefficients of amplitudes with multiple massive external legs. The simplified expressions are faster to evaluate than automatic codes and can lead to more stable results near singular regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer

By applying nonadiabatic excited-state molecular dynamics, we investigate excitation energy transfer and exciton localization dynamics in a chlorophyll a (Chl a ) dimer system at the interface of two monomers of light-harvesting complex II trimer. After its optical excitation at the red edge of the Soret (B) band, the Chl a dimer experiences an ultrafast intra- and intermolecular nonradiative relaxation process to the lowest band (Q y ). The energy relaxation is found to run faster in the Chl a dimer than in the Chl a monomer. Once the molecular system reaches the lowest Q y band composed of two lowest excited states S 1 and S 2 , the concluding relaxation step involves the S 2 → S 1 population transfer, resulting in a relatively slower relaxation rate. The strength of thermal fluctuations exceeds intraband electronic coupling between the states belonging to a certain band (B, Q x , and Q y ), producing localized states on individual chromophores. Therefore, time evolution of spatial electronic localization during internal conversion reveals transient trapping on one of the Chl a monomers participating in the events of intermonomeric energy exchange. In the phase space domains where electronic states are strongly coupled, these states become nearly degenerate promoting Frenkel-exciton-like delocalization and interchromophore energy transfer. As energy relaxation occurs, redistribution of the transition density on two Chl a monomers leads to nearly equal distribution of the exciton among the molecules. For a single Chl a , our analysis of excitonic dynamics reveals wave function amplitude transfer from nitrogen and outer carbon atoms to inner carbon atoms during non-radiative relaxation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Three dimensional view of the SYK/AdS duality

We show that the spectrum of the SYK model can be interpreted as that of a 3D scalar coupled to gravity. The scalar has a mass which is at the Breitenholer-Freedman bound of AdS 2 , and subject to a delta function potential at the center of the interval along the third direction. This, through Kaluza-Klein procedure on AdS 2 × (S 1 )/Z 2 , generates the spectrum reproducing the bi-local propagator at strong coupling. Furthermore, the leading 1/J correction calculated in this picture reproduces the known correction to the poles of the SYK propagator, providing credence to a conjecture that the bulk dual of this model can be interpreted as a three dimensional theory.

2D Gravity↗
DOE OSTI2021

Impact of direct exchange coupling via the insulator on the magnetic tunnel junction based molecular spintronics devices with competing molecule induced inter-electrode coupling

The magnetic tunnel junction (MTJ) based molecular spintronics device (MTJMSD) approach is suitable for mass production. This approach provides solutions to fabrication difficulties related to reliably connecting molecular device elements to the ferromagnets (FMs). To producing MTJMSD, the molecular channels are bridged across the insulator of an MTJ testbed with exposed side edges. In an MTJMSD, two FMs are simultaneously connected by an insulator film and the molecular channels along the exposed sides. In our prior experimental studies, we observed that molecules could produce strong coupling between ferromagnets in the presence of the competing coupling via an insulator. In this paper, our Monte Carlo Simulation (MCS) was used to study the impact of coupling variation via insulator (a.k.a. Ji) on the magnetic properties of an MTJMSD. We studied the effect of Ji while varying the molecule induced antiferromagnetic exchange coupling. The ferromagnetic or antiferromagnetic nature and magnitude of Ji determined the resultant effect. Antiferromagnetic Ji enhanced the pre-existing antiferromagnetic molecular coupling effect. Ferromagnetic Ji competed with the opposite nature of antiferromagnetic molecular coupling. Our MCS may help to understand the impact of insulator thickness and defects on the molecular spintronics device performance and design process.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Probing strong electroweak symmetry breaking dynamics through quantum interferometry at the LHC

Here, we present a new probe of strongly coupled electroweak symmetry breaking at the 14 TeV LHC by measuring a phase shift in the event distribution of the decay azimuthal angles in massive gauge boson scattering. One generically expects a large phase shift in the longitudinal gauge boson scattering amplitude due to the presence of broad resonances. This phase shift is observable as an interference effect between the strongly interacting longitudinal modes and the transverse modes of the gauge bosons. We find that even very broad resonances of masses up to 900 GeV can be probed at 3σ significance with a 3000 fb -1 run of the LHC by using this technique. We also present the estimated reach for a future 50 TeV proton-proton collider.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Influence of Hydrogen Bonds on the Electron–Phonon Coupling Strength/Marker Mode Structure and Charge Separation Rates in Reaction Centers from Rhodobacter sphaeroides

Low-temperature persistent and transient hole-burning (HB) spectra are presented for the triple hydrogen-bonded L131LH+M160LH+M197FH mutant of Rhodobacter sphaeroides. These spectra expose the heterogeneous nature of the P-, B-, and H-bands, consistent with a distribution of electron transfer (ET) times and excitation energy transfer (EET) rates. Transient P + QA – holes are observed for fast (tens of ps or faster) ET times and reveal strong coupling to phonons and marker mode(s), while the persistent holes are bleached in a fraction of reaction centers (RCs) with long-lived excited states characterized by much weaker electron-phonon coupling. We report exposed differences in electron-phonon coupling strength, as well as a different coupling to the marker mode(s) appear to affect the ET times. Both resonantly and nonresonantly burned persistent HB spectra show weak blue- (~150 cm -1 ) and large, red-shifted (~300 cm -1 ) anti-holes of the P band. Slower EET times from the H- and B-bands to the special pair dimer provide new insight on the influence of hydrogen bonds on mutation-induced heterogeneity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗