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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Effect of capacitive coupling in a miniature inductively coupled plasma source

Two-dimensional axisymmetric particle-in-cell simulations with a Monte Carlo collision algorithm (PIC-MCC) have been conducted to investigate the effect of capacitive coupling in a miniature inductively coupled plasma source (mICP) by using two models: an inductive model and a hybrid model. The mICP is 3 mm in radius and 6 mm in height with a three-turn planar coil, where argon plasma is sustained. In the inductive model, the coil is assumed to be electrostatically shielded, and thus the discharge is purely inductive coupling. In the hybrid model, we assume that the different turns of the coil act like electrodes in capacitive discharge to include the effect of capacitive coupling. The voltage applied to these electrodes decreases linearly from the powered end of the coil towards the grounded end. The numerical analysis has been performed for rf frequencies in the range of 100-1000 MHz, and the power absorbed by the plasma in the range of 5-50 mW at a fixed pressure of 500 mTorr. The PIC-MCC results show that potential oscillations at the plasma-dielectric interface are not negligible, and thus the major component of the absorbed power is caused by the axial motion of electrons in the hybrid model, although almost all of the power absorption is due to the azimuthal motion of electrons in the inductive model. The effect of capacitive coupling is more significant at lower rf frequencies and at higher absorbed powers under the calculation conditions examined. Moreover, much less coil currents are required in the hybrid model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Controllable optomechanical coupling in serially-coupled triple resonators

Radiation pressure can efficiently couple mechanical modes with optical modes in an optical cavity. The coupling efficiency is quite dependent on the interaction between the optical mode and mechanical mode. In this report, we investigate a serially-coupled triple resonator system, where a freestanding beam is placed in the vicinity of the middle resonator. In this coupled system, we demonstrate that the mechanical mode of the free-standing beam can be selectively coupled to different resonance supermodes through the near field interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2015

General expressions and physical origin of the coupling coefficient of arbitrary tuned coupled electromagnetic resonators

The theory and operation of various devices and systems, such as wireless power transfer via magnetic resonant coupling, magneto-inductive wave devices, magnetic resonance spectroscopy probes, and metamaterials can rely on coupled tuned resonators. The coupling strength is usually expressed in terms of the coupling coefficient κ, which can have electrical κ{sub E} and/or magnetic κ{sub M} components. In the current article, general expressions of κ are derived. The relation between the complex Poynting equation in its microscopic form and κ is made and discussed in detail. It is shown that κ can be expressed in terms of the interaction energy between the resonators' modes. It thus provides a general form that combines the magnetic and electric components of κ. The expressions make it possible to estimate the frequencies and fields of the coupled modes for arbitrarily oriented and spaced resonators. Thus, enabling the calculation of system specific parameters such as the transfer efficiency of wireless power transfer systems, resonator efficiency for electron spin resonance probes, and dispersion relations of magneto-inductive and stereo-metamaterials structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes

Abstract. Part 1 (Wan et al., 2024) of this study discusses the motivation and empirical evaluation of a revision to the aerosol-related numerical process coupling in the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) to address the previously reported issue of strong sensitivity of the simulated dust aerosol lifetime and dry removal rate to the model's vertical resolution. This paper complements that empirical justification of the revised scheme with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods. The framework distinguishes the error due to numerical splitting from the error due to the time integration method(s) used for each individual process. Such a distinction results in a framework that provides an intuitive understanding of the causes of the splitting error. The application of this framework to the dust life cycle in EAMv1 confirms (i) that the original EAMv1 scheme artificially strengthens the effect of dry removal processes and (ii) that the revised splitting reduces that artificial strengthening. While the error analysis framework is presented in the context of the dust life cycle in EAMv1, the framework can be broadly leveraged to evaluate process coupling schemes, both in other physical problems and for any number of processes. This framework will be particularly powerful when the various process implementations support a variety of time integration approaches. Whereas traditional local truncation error approaches require separate consideration of each combination of time integration methods, this framework enables evaluation of coupling schemes independent of particular time integration approaches for each process while still allowing for the incorporation of these specific time integration errors if so desired. The framework also explains how the splitting error terms result from (i) the integration of individual processes in isolation from other processes and (ii) the choices of input state and time step size for the isolated integration of processes. Such a perspective has the potential for the rapid development of alternative coupling approaches that utilize knowledge both about the desired accuracy and about the computational costs of individual processes.

58 GEOSCIENCES↗
DOE OSTI2015

Improved modeling of photoluminescent and electroluminescent coupling in multijunction solar cells

The performance of tandem stacks of Group III-V multijunction solar cells continues to improve rapidly, both through improved performance of the individual cells in the stack and through increase in the number of stacked cells. As the radiative efficiency of these individual cells increases, radiative coupling between the stacked cells becomes an increasingly important factor not only in cell design, but also in accurate efficiency measurement and in determining performance of cells and systems under varying spectral conditions in the field. Past modeling has concentrated on electroluminescent coupling between the cells, although photoluminescent coupling is shown to be important for cells operating near their maximum power point voltage or below or when junction defect recombination is significant. Extension of earlier models is proposed to allow this non-negligible component of luminescent coupling to be included. The refined model is validated by measurement of the closely related external emission from both single and double junction cells.

14 SOLAR ENERGY↗
DOE OSTI2015

A coupled ordinates method for solution acceleration of rarefied gas dynamics simulations

Non-equilibrium rarefied flows are frequently encountered in a wide range of applications, including atmospheric re-entry vehicles, vacuum technology, and microscale devices. Rarefied flows at the microscale can be effectively modeled using the ellipsoidal statistical Bhatnagar–Gross–Krook (ESBGK) form of the Boltzmann kinetic equation. Numerical solutions of these equations are often based on the finite volume method (FVM) in physical space and the discrete ordinates method in velocity space. However, existing solvers use a sequential solution procedure wherein the velocity distribution functions are implicitly coupled in physical space, but are solved sequentially in velocity space. This leads to explicit coupling of the distribution function values in velocity space and slows down convergence in systems with low Knudsen numbers. Furthermore, this also makes it difficult to solve multiscale problems or problems in which there is a large range of Knudsen numbers. In this paper, we extend the coupled ordinates method (COMET), previously developed to study participating radiative heat transfer, to solve the ESBGK equations. In this method, at each cell in the physical domain, distribution function values for all velocity ordinates are solved simultaneously. This coupled solution is used as a relaxation sweep in a geometric multigrid method in the spatial domain. Enhancements to COMET to account for the non-linearity of the ESBGK equations, as well as the coupled implementation of boundary conditions, are presented. The methodology works well with arbitrary convex polyhedral meshes, and is shown to give significantly faster solutions than the conventional sequential solution procedure. Acceleration factors of 5–9 are obtained for low to moderate Knudsen numbers on single processor platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical Pair

While spin–orbit coupling (SOC) is typically the dominant interaction that couples singlet and triplet states within individual chromophores, hyperfine coupling (HFC) becomes important in multichromophoric systems, particularly in relation to the radical pair mechanism. Here, we use TD-DFT to calculate the spin–orbit coupling and hyperfine coupling between the first singlet and triplet charge transfer states of the radical pair 2 Pyrene– and 2 N,N-dimethylaniline + . We show that, as the intermolecular donor–acceptor distance grows, SOC decays to zero (as one would expect) because singlet and triplet states are characterized by identical orbitals in space, while the HFC remains comparatively constant. Here, the switching region occurs around 4 Å, beyond which HFC dominates over SOC as far as defining the rate of intersystem crossing (ISC).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Understanding Methanol Coupling on SrTiO 3 from First Principles

Perovskites are interesting materials for catalysis due to their great tunability. However, the correlation of many reaction processes to the termination of a perovskite surface is still unclear. In this paper, we use the methanol coupling reaction on the SrTiO 3 (100) surface as a probe reaction to investigate direct C–C coupling from a computational perspective. We use density functional theory to assess methanol adsorption, C–H activation, and direct C–C coupling reactions on the SrTiO 3 (100) surface of different terminations. We find that, although methanol molecules dissociatively adsorb on both A and B terminations with similar strength, the dehydrogenation and C–C coupling reactions have significantly lower activation energies on the B termination than on the A termination. The predicted formation of methoxy and acetate on the SrTiO 3 (100) B termination can well explain the ambient-pressure XPS data of methanol on the single-crystal SrTiO 3 (100) surface at 250 °C. Finally, this work suggests that a choice of B termination of perovskites would be beneficial for the C–C coupling reaction of methanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

First-order derivative couplings between excited states from adiabatic TDDFT response theory

We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Spin-Orbit Coupling Controlled J = 3 / 2 Electronic Ground State in 5 d 3 Oxides

Spin-orbit entanglement in 5d-based transition metal oxides (TMOs) has been identified as a route to a host of unconventional physical states including quantum spin liquids, Weyl semimetals, and axion insulators. Yet despite intense interest, no clear rules have emerged for the treatment of spin-orbit coupling (SOC) in 5d TMOs outside of idealised LS or jj coupling paradigms. This is exemplified in 5d 3 oxides in which an orbitally-quenched singlet ground state is anticipated, yet SOC is manifest in the observed magnetic properties. Here we solve this long-outstanding puzzle by revealing that the electronic ground state of Os5+ 5d 3 ions is an unquenched J = 3/2 state. Resonant inelastic x-ray scattering (RIXS) in Ca3LiOsO6 and Ba 2 YOsO 6 exposes a SOC-controlled splitting of the t 2g manifold. The results are successfully described using an intermediate-coupling framework in which oxygen hybridisation promotes the breakdown of the orbital singlet. This framework opens the door to realistic treatment of SOC across a range of 5d TMOs beyond the 5d 3 case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Beam Echoes in the Presence of Coupling

Transverse beam echoes could provide a new technique of measuring diusion characteristics orders of magnitude faster than the current methods; however, their interaction with many accelerator parameters is poorly understood. Using a program written in C, we explored the relationship between coupling and echo strength. We found that echoes could be generated in both dimensions, even with a dipole kick in only one dimension. We found that the echo eects are not destroyed even when there is strong coupling, falling o only at extremely high coupling values. We found that at intermediate values of skew quadrupole strength, the decoherence time of the beam is greatly increased, causing a destruction of the echo eects. We found that this is caused by a narrowing of the tune width of the particles. Results from this study will help to provide recommendations to IOTA (Integrable Optics Test Accelerator) for their upcoming echo experiment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Development of a plant carbon–nitrogen interface coupling framework in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0)

Plant and microbial nitrogen (N) dynamics and N availability regulate the photosynthetic capacity and capture, allocation, and turnover of carbon (C) in terrestrial ecosystems. Studies have shown that a wide divergence in representations of N dynamics in land surface models leads to large uncertainties in the biogeochemical cycle of terrestrial ecosystems and then in climate simulations as well as the projections of future trajectories. In this study, a plant C–N interface coupling framework is developed and implemented in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0). The main concept and structure of this plant C–N framework and its coupling strategy are presented in this study. This framework takes more plant N-related processes into account. The dynamic ratio (CNR) for each plant functional type (PFT) is introduced to consider plant resistance and adaptation to N availability to better evaluate the plant response to N limitation. Furthermore, when available N is less than plant N demand, plant growth is restricted by a lower maximum carboxylation capacity of RuBisCO (V c,max ), reducing gross primary productivity (GPP). In addition, a module for plant respiration rates is introduced by adjusting the respiration with different rates for different plant components at the same N concentration. Since insufficient N can potentially give rise to lags in plant phenology, the phenological scheme is also adjusted in response to N availability. All these considerations ensure a more comprehensive incorporation of N regulations to plant growth and C cycling. This new approach has been tested systematically to assess the effects of this coupling framework and N limitation on the terrestrial carbon cycle. Long-term measurements from flux tower sites with different PFTs and global satellite-derived products are employed as references to assess these effects. The results show a general improvement with the new plant C–N coupling framework, with more consistent emergent properties, such as GPP and leaf area index (LAI), compared to the observations. The main improvements occur in tropical Africa and boreal regions, accompanied by a decrease in the bias in global GPP and LAI by 16.3 % and 27.1 %, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Charge-exchange coupling between pickup ions across the heliopause and its effect on energetic neutral hydrogen flux

Pickup ions (PUIs) appear to play an integral role in the multi-component nature of the plasma in the interaction between the solar wind (SW) and local interstellar medium (LISM). Three-dimensional (3D) MHD simulations with a kinetic treatment for neutrals and PUIs are currently still not viable. In light of recent energetic neutral atom (ENA) observations by the Interstellar Boundary EXplorer, the purpose of this paper is to illustrate the complex coupling between PUIs across the heliopause (HP) as facilitated by ENAs using estimates of PUI properties extracted from a 3D MHD simulation of the SW-LISM interaction with kinetic neutrals. First, we improve upon the multi-component treatment of the inner heliosheath (IHS) plasma from Zank et al. by including the extinction of PUIs through charge-exchange. We find a significant amount of energy is transferred away from hot, termination shock-processed PUIs into a colder, 'freshly injected' PUI population. Second, we extend the multi-component approach to estimate ENA flux from the outer heliosheath (OHS), formed from charge-exchange between interstellar hydrogen atoms and energetic PUIs. These PUIs are formed from ENAs in the IHS that crossed the HP and experienced charge-exchange. Our estimates, based on plasma-neutral simulations of the SW-LISM interaction and a post-processing analysis of ENAs and PUIs, suggest the majority of flux visible at 1 AU from the front of the heliosphere, between ∼0.02 and 10 keV, originates from OHS PUIs, indicating strong coupling between the IHS and OHS plasmas through charge-exchange.

79 ASTRONOMY AND ASTROPHYSICS↗