Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coupling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime

Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime has shown considerable promise for the chemical analysis of small molecules. Typically, the condition for the strong heteronuclear J-coupling regime is satisfied at µT magnetic field strengths and enables high resolution J-coupled spectra (JCS) to be acquired. However, the JCS response to systematic chemical structural changes has largely not been investigated. In this report, we investigate the JCS of C6H6−xFx (x = 0, 1, 2, …, 6) fluorobenzene compounds via simultaneous excitation and detection of 19F and 1H at 51.5 µT. The results demonstrate that JCS are quantitative, and the common NMR observables, including Larmor frequency, heteronuclear and homonuclear J-couplings, relative signs of the J-coupling, chemical shift, and relaxation, are all measurable and are differentiable between molecules at low magnetic fields. The results, corroborated by ab initio calculations, provide new insights into the impact of chemical structure and their corresponding spin systems on JCS. In several instances, the JCS provided more chemical information than traditional high field NMR, demonstrating that JCS can be used for robust chemical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Experimental targets for photon couplings of the QCD axion

The QCD axion’s coupling to photons is often assumed to lie in a narrow band as a function of the axion mass. We demonstrate that several simple mechanisms, in addition to the photophilic clockwork axion already in the literature, can significantly extend the allowed range of couplings. Some mechanisms we present generalize the KNP alignment scenario, widely studied as a model of inflation, to the phenomenology of a QCD axion. In particular we present KSVZ-like realizations of two-axion KNP alignment and of the clockwork mechanism. Such a “confinement tower” realization of clockwork may prove useful in a variety of model-building contexts. We also show that kinetic mixing of the QCD axion with a lighter axion-like particle can dramatically alter the QCD axion’s coupling to photons, differing from the other models we present by allowing non-quantized couplings. The simple models that we present fully cover the range of axion-photon couplings that could be probed by experiments. They motivate growing axion detection efforts over a wide space of masses and couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Higgs coupling measurements and the scale of new physics

A primary goal of present and future colliders is measuring the Higgs couplings to Standard Model (SM) particles. Any observed deviation from the SM predictions for these couplings is a sign of new physics whose energy scale can be bounded from above by requiring tree-level unitarity. In this paper, we extend previous work on unitarity bounds from the Higgs cubic coupling to Higgs couplings to vector bosons and top quarks. We find that HL-LHC measurements of these couplings compatible with current experimental bounds may point to a scale that can be explored at the HL-LHC or a next-generation collider. Our approach is completely model-independent: we assume only that there are no light degrees of freedom below the scale of new physics, and allow arbitrary values for the infinitely many couplings beyond the SM as long as they are in agreement with current measurements. We also extend and clarify the methodology of this analysis, and show that if the scale of new physics is above the TeV scale, then the deviations can be described by the leading higher-dimension gauge invariant operator, as in the SM effective field theory.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

The running coupling of the minimal sextet composite Higgs model

We compute the renormalized running coupling of SU(3) gauge theory coupled to N f = 2 flavors of massless Dirac fermions in the 2-index-symmetric (sextet) representation. This model is of particular interest as a minimal realization of the strongly interacting composite Higgs scenario. A recently proposed finite volume gradient flow scheme is used. The calculations are performed at several lattice spacings with two different implementations of the gradient flow allowing for a controlled continuum extrapolation and particular attention is paid to estimating the systematic uncertainties. For small values of the renormalized coupling our results for the β-function agree with perturbation theory. For moderate couplings we observe a downward deviation relative to the 2-loop β-function but in the coupling range where the continuum extrapolation is fully under control we do not observe an infrared fixed point. The explored range includes the locations of the zero of the 3-loop and the 4-loop β-functions in the $\overline{MS}$ scheme. The absence of a non-trivial zero in the β-function in the explored range of the coupling is consistent with our earlier findings based on hadronic observables, the chiral condensate and the GMOR relation. The present work is the first to report continuum non-perturbative results for the sextet model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Erratum to: Constraining couplings of top quarks to the Z boson in $ t\overline{t} $ + Z production at the LHC

We study top quark pair production in association with a Z boson at the Large Hadron Collider (LHC) and investigate the prospects of measuring the couplings of top quarks to the Z boson. To date these couplings have not been constrained in direct measurements. Such a determination will be possible for the first time at the LHC. Our calculation improves previous coupling studies through the inclusion of next-to-leading order (NLO) QCD corrections in production and decays of all unstable particles. We treat top quarks in the narrow-width approximation and retain all NLO spin correlations. To determine the sensitivity of a coupling measurement we perform a binned log-likelihood ratio test based on normalization and shape information of the angle between the leptons from the Z boson decay. The obtained limits account for statistical uncertainties as well as leading theoretical systematics from residual scale dependence and parton distribution functions. We use current CMS data to place the first direct constraints on the ttbZ couplings. We also consider the upcoming high-energy LHC run and find that with 300 inverse fb of data at an energy of 13 TeV the vector and axial ttbZ couplings can be constrained at the 95% confidence level to C_V=0.24^{+0.39}_{-0.85} and C_A=-0.60^{+0.14}_{-0.18}, where the central values are the Standard Model predictions. This is a reduction of uncertainties by 25% and 42%, respectively, compared to an analysis based on leading-order predictions. We also translate these results into limits on dimension-six operators contributing to the ttbZ interactions beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Axion-gauge coupling quantization with a twist

The possible couplings of an axion to gauge fields depend on the global structure of the gauge group. If the Standard Model gauge group is minimal, or equivalently if fractionally charged color-singlet particles are forbidden, then the QCD axion’s Chern-Simons couplings to photons and gluons obey correlated quantization conditions. Specifically, the photon coupling can have a fractional part which is a multiple of 1/3, but which is determined by the gluon coupling. A consequence of this result is that, among all theories with a minimal gauge group and minimal axion coupling to gluons, the smallest possible axion-photon amplitude |g aγγ | arises for E/N = 8/3. This provides a new motivation for experiments targeting this axion-photon coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Coupling constant corrections in a holographic model of heavy ion collisions with nonzero baryon number density

Sufficiently energetic collisions of heavy ions result in the formation of a droplet of a strongly coupled liquid state of QCD matter known as quark-gluon plasma. By using gauge-gravity duality (holography), a model of a rapidly hydrodynamizing and thermal- izing process like this can be constructed by colliding sheets of energy density moving at the speed of light and tracking the subsequent evolution. In this work, we consider the dual gravitational description of such collisions in the most general bulk theory with a four-derivative gravitational action containing a dynamical metric and a gauge field in five dimensions. Introducing the bulk gauge field enables the analysis of collisions of sheets which carry nonzero “baryon” number density in addition to energy density. Introducing the four-derivative terms enables consideration of such collisions in a gauge theory with finite gauge coupling, working perturbatively in the inverse coupling. While the dynamics of energy and momentum in the presence of perturbative inverse-coupling corrections has been analyzed previously, here we are able to determine the effect of such finite coupling corrections on the dynamics of the density of a conserved global charge, which we take as a model for the dynamics of nonzero baryon number density. In accordance with expectations, as the coupling is reduced we observe that after the collisions less baryon density ends up stopped at mid-rapidity and more of it ends up moving near the lightcone.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Numerical Analysis of Fatigue Behavior of ITER-Like Monoblock Divertor Interlayer Under Coupled Heat Loads

High-confinement mode is a very prominent operation style for future fusion device due to its unique advantages. However, the conjuncted edge localized modes (ELMs) are very difficult to control so that divertor plates are very prone to suffer both stationary high heat flux (HHF) loads of long-pulse operating mode and transient shock loads of ELMs. Most previous researches focus on degradation of plasma facing material (PFM), however, as a layer joining PFM and cooling tube, the soft copper interlayer suffers concentrated thermal stress loads due to mismatched thermal expansion of PFM and cooling tube. Its thermal fatigue behavior under such coupled loads is also of great significance to structural safety of divertor component. With such a motivation, the reduction effects on fatigue life time of a typical interlayer of monoblock divertor under series of coupled HHF and ELMs shock loading conditions are investigated. It is found that: (1) The transient shock feature of ELMs loading is propagated into interlayer with less sharp pattern. The increase of damage induced by coupled ELMs loading is limited in single cycle, while the accumulated damage of multiple consecutive coupled loading cycles is increased nonlinearly. (2) Under the coupled HHF and ELMs loading, the fatigue life time of interlayer is generally decreasing. The magnitude of decrease is increasing nonlinearly with the magnitude of ELMs peak and averaged heat flux. (3) For three characteristic parameters of ELMs shock loading such as frequency, duration and peak heat flux, the peak heat flux and frequency are two parameters more sensitive to determine coupled reduction effects on fatigue lifetime of the interlayer, while for high frequency case, time averaged heat flux takes the lead.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Phenomena identification and categorization by the required level of multiphysics coupling in FHR modeling and simulation

Here, this study identifies the phenomena that impact the accuracy of the multiphysics analysis of fluoride salt-cooled high temperature reactors (FHR) and categorizes the level of coupling needed to model these phenomena with sufficient accuracy in the context of three scenarios, namely, normal operation, station blackout, and simultaneous withdrawal of all control rods. Such a study is a necessary step prior to developing or extending existing multiphysics modeling and simulation tools. The identified multiphysics phenomena are categorized into the groups requiring ‘‘tight” and ‘‘loose” coupling. ‘‘Tight” coupling refers to phenomena that require iterative feedback between multiple physics modules/methods whereas ‘‘loose” coupling refers to phenomena that require only data from other physics that can be pre-calculated and shared in tabular or functional form. For the station blackout scenario, it was determined that no identified phenomena required tight coupling. For the rod withdrawal and normal operation scenarios, it is found that there is a large number of phenomena that require tight coupling between neutronics and thermal hydraulics.

42 ENGINEERING↗
DOE OSTI2021

Strong-coupling expansion of multi-band interacting models: Mapping onto the transverse-field J 1 - J 2 Ising model

We investigate a class of two-dimensional two-band microscopic models in which the inter-band repulsive interactions play the dominant role. We first demonstrate three different schemes of constraining the ratios between the three types of inter-band interactions – density-density, spin exchange, and pair-hopping – that render the model free of the fermionic sign-problem for any filling and, consequently, amenable to efficient Quantum Monte Carlo simulations. We then study the behavior of these sign-problem-free models in the strong-coupling regime. In the cases where spin-rotational invariance is preserved or lowered to a planar symmetry, the strong-coupling ground state is a quantum paramagnet. However, in the case where there is only a residual Ising symmetry, the strong-coupling expansion maps onto the transverse-field J 1 - J 2 Ising model, whose pseudospins are associated with local inter-band magnetic order. We show that by varying the band structure parameters within a reasonable range of values, a variety of ground states and quantum critical points can be accessed in the strong-coupling regime, some of which are not realized in the weak-coupling regime. Here, we compare these results with the case of the single-band Hubbard model, where only intra-band repulsion is present, and whose strong-coupling behavior is captured by a simple Heisenberg model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Assessing the sensitivity of land-atmosphere coupling strength to boundary and surface layer parameters in the WRF model over Amazon

Modeling tools can be used to diagnose regional land-atmosphere (L-A) coupling strength in the absence of sufficient observations, but subject to uncertainties associated with parameters in model physical parameterizations. Different sensitivity analysis (SA) approaches may lead to different conclusions about the underlying sensitivities. In this study, we quantify simulation uncertainties related to parameter perturbations, and use different approaches to conduct parameter SA on the WRF model pertaining to L-A coupling strength for simulations over the Amazon region. A total of twenty parameters from the Yonsei University (YSU) planetary boundary layer (PBL) and the revised MM5 surface layer (SL) schemes were selected in this analysis. Three different SA methods, the Morris One-at-A-Time (MOAT) method, the Multivariate Adaptive Regression Splines (MARS) method, and the Sobol’ method, were employed to analyze seven WRF-simulated variables and five L-A coupling metrics. Results show that 1) parameter perturbations cause large simulation uncertainties which are comparable to those in the observations; 2) three different SA methods give consistent L-A coupling strength outcomes; 3) six out of the twenty parameters contribute 80%–95% of the total variance in the metrics analyzed, and first-order effects dominate over interaction effects; 4) the twelve variables/metrics of interest show similar sensitivity patterns to the selected parameters, which is consistent across all the methods used. Physical mechanisms for how the sensitive parameters act in determining the L-A coupling strength and associated variables also are illustrated. Our results will help quantifying L-A coupling strength and establishing a basis for parameter calibration over the Amazon region.

Wang, Chen↗
DOE OSTI2024

A conservative discontinuous-Galerkin-in-time (DGiT) multirate time integration framework for interface-coupled problems with applications to solid–solid interaction and air–sea models

In this paper we extend the DGiT multirate framework, developed in Connors and Sockwell (2022) for scalar transmission problems, to a solid–solid interaction (SSI) problem involving two coupled elastic solids and a coupled air–sea model with the rotating, thermal shallow water equations. In so doing we aim to demonstrate the broad applicability of the mathematical theory and governing principles established in Connors and Sockwell (2022) to coupled problems characterized by subproblems evolving at different temporal scales. Further, multirate time integration algorithms employing different time steps, optimized for the dynamics of each subproblem, can significantly improve simulation efficiency for such coupled problems. However, development of multirate algorithms is a highly non-trivial task due to the coupling, which can impact accuracy, stability or other desired properties such as preservation of system invariants. DGiT provides a general template for multirate time integration that can achieve these properties. To elucidate the manner in which DGiT accomplishes this task, we fully detail each step in the application of the framework to the SSI and air–sea coupled problems. Numerical examples illustrate key properties of the resulting multirate schemes for both problems.

42 ENGINEERING↗
DOE OSTI2020

Estimation of stress and stress-induced permeability change in a geological nuclear waste repository in a thermo-hydrologically coupled simulation

Geologic disposal is a promising solution for a safe permanent isolation of accumulated high-level nuclear waste from nuclear powerplants. The behavior of host rock is highly coupled thermally, hydromechanically, and chemically. Numerical simulations of such coupled phenomena for the extremely long term (>100,000 years) and large length scale (>1 km) of geologic disposal remain to be computationally challenging. In this study, a methodology has been developed to approximate stress and stress-induced permeability change in host rock using only thermo-hydrological (TH) variables. A coupled thermo-hydromechanical (THM) simulation is carried out using TOUGH-FLAC simulator to model THM behaviors of a generic nuclear waste repository, in order to evaluate the performance of the developed methodology, which is implemented in a coupled TH simulation. Results show that stress and permeability change estimated by the developed methodology in the TH-coupled simulation match those calculated in the THM-coupled simulation over the simulated timeframe of over 10,000 years. Details about errors in stress and permeability estimates accrued by the developed methodology are discussed here. The developed methodology will help incorporate stress-induced permeability change into existing TH simulators for the long-term radionuclide transport in geologic disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

An isogeometric variational multiscale method for large-eddy simulation of coupled multi-ion transport in turbulent flow

Highlights: •We present a computational method for coupled multi-ion transport in turbulent flow. •The underlying formulation is a variational multiscale finite element method. •It is combined with the isogeometric concept for electrochemical systems. •Coupled multi-ion transport in fully turbulent Taylor–Couette flow is simulated. •This example is an important model problem for rotating cylinder electrodes. -- Abstract: Electrochemical processes, such as electroplating of large items in galvanic baths, are often coupled to turbulent flow. In this study, we propose an isogeometric residual-based variational multiscale finite element method for multi-ion transport in dilute electrolyte solutions under turbulent flow conditions. In other words, this means that the concepts of isogeometric discretization and variational multiscale methods are successfully combined for developing a method capable of simulating the challenging problem of coupled multi-ion transport in turbulent flow. We present a comprehensive three-dimensional computational method taking into account, among others, coupled convection–diffusion-migration equations subject to an electroneutrality constraint in combination with phenomenological electrode-kinetics modeling. The electrochemical subproblem is one-way coupled to turbulent incompressible flow via convection. Ionic mass transfer in turbulent Taylor–Couette flow is investigated, representing an important model problem for rotating-cylinder-electrode configurations. Multi-ion transport as considered here is an example for mass transport at high Schmidt number (Sc=1389). An isogeometric discretization is especially advantageous for the present problem, since (i) curved boundaries can be represented exactly, and (ii) it has been proven to provide very accurate solutions for flow quantities when being applied in combination with residual-based variational multiscale modeling. We demonstrate that the method is robust and provides results which are in good agreement with direct numerical simulation results as well as empirical mass-transfer correlations reported in literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling

We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a Navier–Stokes model may not be valid in parts of the computational domain. We apply molecular dynamics as a local microscopic refinement for correcting the Navier–Stokes constitutive approximation in the bulk of the domain, as well as providing a direct measurement of velocity slip at bounding surfaces. Our hybrid approach differs from existing techniques, such as the heterogeneous multiscale method (HMM), in some fundamental respects. In our method, the individual molecular solvers, which provide information to the macro model, are not coupled with the continuum grid at nodes (i.e. point-wise coupling), instead coupling occurs over distributed heterogeneous fields (here referred to as field-wise coupling). This affords two major advantages. Whereas point-wise coupled HMM is limited to regions of flow that are highly scale-separated in all spatial directions (i.e. where the state of non-equilibrium in the fluid can be adequately described by a single strain tensor and temperature gradient vector), our field-wise coupled HMM has no such limitations and so can be applied to flows with arbitrarily-varying degrees of scale separation (e.g. flow from a large reservoir into a nano-channel). The second major advantage is that the position of molecular elements does not need to be collocated with nodes of the continuum grid, which means that the resolution of the microscopic correction can be adjusted independently of the resolution of the continuum model. This in turn means the computational cost and accuracy of the molecular correction can be independently controlled and optimised. The macroscopic constraints on the individual molecular solvers are artificial body-force distributions, used in conjunction with standard periodicity. We test our hybrid method on the Poiseuille flow problem for both Newtonian (Lennard-Jones) and non-Newtonian (FENE) fluids. The multiscale results are validated with expensive full-scale molecular dynamics simulations of the same case. Very close agreement is obtained for all cases, with as few as two micro elements required to accurately capture both the Newtonian and non-Newtonian flowfields. Our multiscale method converges very quickly (within 3–4 iterations) and is an order of magnitude more computationally efficient than the full-scale simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Radical coupling reactions of piceatannol and monolignols: A density functional theory study

Recent experimental work has revealed that the hydroxystilbene piceatannol can function as a monomeric unit in the lignification of palm fruit endocarp tissues. Results indicated that piceatannol homo-couples and cross-couples with monolignols through radical reactions and is integrally incorporated into the lignin polymer. The current work reports on the thermodynamics of the proposed reactions using density functional theory calculations. The results indicated that, in general, the energetics of both homo-coupling and cross-coupling are not dissimilar from those of the monolignol coupling, demonstrating the compatibility of piceatannol with the lignification process. Moreover, the DFT methods appear to predict the correct courses of post-coupling rearomatization reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Determination of the chemical shift tensor anisotropy and asymmetry of strongly dipolar coupled protons under fast MAS

Orientationally-dependent interactions such as dipolar coupling, quadrupolar coupling, and chemical shift anisotropy (CSA) contain a wealth of spatial information that can be used to elucidate molecular conformations and dynamics. To determine the sign of the chemical shift tensor anisotropy parameter (δ aniso ), both the |m| = 1 and |m| = 2 components of the CSA need to be symmetry allowed, while the recoupling of the |m| = 1 term is accompanied with the reintroduction of homonuclear dipolar coupling components. Therefore, previously suggested sequences which solely recouple the |m| = 2 term cannot determine the sign a 1 H's δ aniso in a densely-coupled network. Here, we demonstrate the CSA recoupling of strongly dipolar coupled 1 H spins using the $Cn^1_n (90_{0}360_{180}540_{0}360_{180}90_{0})$ sequence. This pulse scheme recouples both the |m| = 1 and |m| = 2 CSA terms but the scaling factors for the homonuclear dipolar coupling terms are zeroed. Consequently, the sequence is sensitive to the sign of δ aniso but is not influenced by homonuclear dipolar interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Decoding Proton-Coupled Electron Transfer with Potential–p K a Diagrams: Applications to Catalysis

The applied potential at which [Ni II (P 2 Ph N 2 Bn ) 2 ] 2+ (P 2 Ph N 2 Bn = 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane) catalyzes hydrogen production is reported to vary as a function of proton source p K a in acetonitrile. Yet, most molecular catalysts exhibit catalytic onsets at p K a -independent potentials. Using experimentally determined thermochemical parameters associated with reduction and protonation, a coupled Pourbaix diagram is constructed for [Ni II (P 2 Ph N 2 Bn ) 2 ] 2+ . One layer describes proton-coupled electron transfer reactivity involving ligand-based protonation, and the second describes metal-based protonation. An overlay of this diagram with experimentally determined E cat/2 values spanning 15 p K a units, along with complementary stopped-flow rapid mixing experiments to detect reaction intermediates, supports a mechanism in which the proton-coupled electron transfer processes underpinning the p K a -dependent catalytic processes involve protonation of the ligand, not the metal center. For proton sources with p K a values in the range 6–10.6, the initial species formed is the doubly reduced, doubly protonated species [Ni 0 (P 2 Ph N 2 Bn H) 2 ] 2+ , despite a higher overpotential for this proton-coupled electron transfer reaction in comparison to forming the metal-protonated isomer. In this complex, each ligand is protonated in the exo position with the two amine moieties on each ligand binding a single proton and positioning it away from the metal center. This species undergoes very slow isomerization to form an endo-protonated hydride species [HNi II (P 2 Ph N 2 Bn )(P 2 Ph N 2 Bn H)] 2+ that can release hydrogen to close the catalytic cycle. Crucially, this slow isomerization does not perturb the initially established proton-coupled electron transfer equilibrium, placing catalysis under thermodynamic control. New details revealed about the reaction mechanism from the coupled Pourbaix diagram and the complementary stopped-flow studies lead to predictions as to how this p K a -dependent activity might be engendered in other molecular catalysts for multi-electron, multi-proton transformations.

08 HYDROGEN↗