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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several low-scaling approximations to the equation of motion coupled cluster singles and doubles (EOM–CCSD) and linear-response coupled cluster singles and doubles (LR–CCSD) equations with other single reference methods for computing the vertical electronic transition energies of 11 small organic molecules. The methods, including second order equation-of-motion many-body perturbation theory (EOM–MBPT2) and its partitioned variant, are compared to several valence and Rydberg singlet states. We find that the EOM–MBPT2 method was rarely more than a tenth of an eV from EOM–CCSD calculated energies, yet demonstrates a performance gain of nearly 30%. The partitioned equation-of-motion approach, P–EOM–MBPT2, which is an order of magnitude faster than EOM–CCSD, outperforms the CIS(D) and CC2 in the description of Rydberg states. CC2, on the other hand, excels at describing valence states where P–EOM–MBPT2 does not. The difference between the CC2 and P–EOM–MBPT2 can ultimately be traced back to how each method approximates EOM–CCSD and LR–CCSD. The results suggest that CC2 and P–EOM–MBPT2 are complementary: CC2 is best suited for the description of valence states while P–EOM–MBPT2 proves to be a superior O(N{sup 5}) method for the description of Rydberg states.

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

Electron energy distributions and electron impact source functions in Ar/N{sub 2} inductively coupled plasmas using pulsed power

In plasma materials processing, such as plasma etching, control of the time-averaged electron energy distributions (EEDs) in the plasma allows for control of the time-averaged electron impact source functions of reactive species in the plasma and their fluxes to surfaces. One potential method for refining the control of EEDs is through the use of pulsed power. Inductively coupled plasmas (ICPs) are attractive for using pulsed power in this manner because the EEDs are dominantly controlled by the ICP power as opposed to the bias power applied to the substrate. In this paper, we discuss results from a computational investigation of EEDs and electron impact source functions in low pressure (5–50 mTorr) ICPs sustained in Ar/N{sub 2} for various duty cycles. We find there is an ability to control EEDs, and thus source functions, by pulsing the ICP power, with the greatest variability of the EEDs located within the skin depth of the electromagnetic field. The transit time of hot electrons produced in the skin depth at the onset of pulse power produces a delay in the response of the EEDs as a function of distance from the coils. The choice of ICP pressure has a large impact on the dynamics of the EEDs, whereas duty cycle has a small influence on time-averaged EEDs and source functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH 2 OH photodissociation

In this work, a coupled diabatic state representation, H d , of the 1, 2, 3 2 A states of CH 2 OH suitable for the description of the three channel, three state photodissociation process CH 2 OH(1 2 A) + hv → CH 2 OH(2, 3 2 A) → CH 2 O(X, A) + H, cis-CHOH + H, trans-CHOH + H, is reported. The representation is based on electronic structure data (energies, energy gradients, and derivative couplings) obtained exclusively from multireference configuration interaction single and double excitation wave functions. Diabat shifting is employed to improve the representation’s agreement with accurate experimental energetics. A careful analysis of the numerous minima, saddle points, and conical intersection seams is reported. The computed T 0 (3 2 A) ~ 35 220 cm -1 is in excellent agreement with the experimental estimate of 35 053 cm -1 , and the computed channel dissociation energies, D 0 , for CH 2 O 9453 (10 160), cis-HCOH 30 310.2 (29 923), and trans-HCOH 28 799 (28 391) cm -1 are in good accord with the measured values given parenthetically. Lastly, these accurate energetics over a wide range of nuclear configurations strongly support the ability of this H d to enable quality simulations of nonadiabatic dynamics.

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

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

In this work, we report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states’ character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. Finally, the numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

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

Consistent coupling algorithms for coupled core-edge simulations of plasma turbulence

Two schemes for coupling gyrokinetic simulations of microturbulence in tokamaks are proposed. The first scheme is based on an additive Schwarz domain decomposition. In this work, we show that, because the goal of turbulence is long-time averages of the dynamics rather than temporal accuracy, the iteration to self-consistency across domains, which is typically required by Schwarz schemes, can be avoided, thereby accelerating the computation. Second, we propose a coupling scheme that relies entirely on the addition of source terms, leaving the boundary conditions arbitrary. The practical motivations for such a scheme are discussed, and forms of the source terms that ensure consistency and stability are derived. The schemes are tested on a nonlinear, one-dimensional model problem, and the first scheme is further tested on the Hasegawa–Wakatani model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Ion exchange selectivity in clay is controlled by nanoscale chemical–mechanical coupling

Ion exchange in nanoporous clay-rich media plays an integral role in water, nutrient, and contaminant storage and transport. In montmorillonite (MMT), a common clay mineral in soils, sediments, and muds, the swelling and collapse of clay particles through the addition or removal of discrete molecular layers of water alters cation exchange selectivities in a poorly understood way. Here, we show that ion exchange is coupled to the dynamic delamination and restacking of clay layers, which creates a feedback between the hydration state of the exchanging cation and the composition of the clay interlayer. Particles with different hydration states are distinct phases with unique binding selectivities. Surprisingly, equilibrium achieved through thermal fluctuations in cation concentration and hydration state leads to the exchange of both ions and individual MMT layers between particles, a process we image directly with high-resolution transmission electron microscopy at cryogenic conditions (cryo-TEM). We introduce an exchange model that accounts for the binding selectivities of different phases, which is likely applicable to many charged colloidal or macromolecular systems in which the structural conformation is correlated with the activities of water and counterions within spatially confined compartments.

Whittaker, Michael L.↗
DOE OSTI2015

Antenna-coupled TES bolometers used in BICEP2, Keck Array, and Spider

We have developed antenna-coupled transition-edge sensor bolometers for a wide range of cosmic microwave background (CMB) polarimetry experiments, including Bicep2, Keck Array, and the balloon borne Spider. These detectors have reached maturity and this paper reports on their design principles, overall performance, and key challenges associated with design and production. Our detector arrays repeatedly produce spectral bands with 20%–30% bandwidth at 95, 150, or 230 GHz. The integrated antenna arrays synthesize symmetric co-aligned beams with controlled side-lobe levels. Cross-polarized response on boresight is typically ∼0.5%, consistent with cross-talk in our multiplexed readout system. End-to-end optical efficiencies in our cameras are routinely 35% or higher, with per detector sensitivities of NET ∼ 300 μK{sub CMB}√s. Thanks to the scalability of this design, we have deployed 2560 detectors as 1280 matched pairs in Keck Array with a combined instantaneous sensitivity of ∼9 μK{sub CMB}√s, as measured directly from CMB maps in the 2013 season. Similar arrays have recently flown in the Spider instrument, and development of this technology is ongoing.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Fully coupled simulation of cosmic reionization. I. numerical methods and tests

Here, we describe an extension of the Enzo code to enable fully coupled radiation hydrodynamical simulation of inhomogeneous reionization in large similar to(100 Mpc)(3) cosmological volumes with thousands to millions of point sources. We solve all dynamical, radiative transfer, thermal, and ionization processes self-consistently on the same mesh, as opposed to a postprocessing approach which coarse-grains the radiative transfer. But, we employ a simple subgrid model for star formation which we calibrate to observations. The numerical method presented is a modification of an earlier method presented in Reynolds et al. differing principally in the operator splitting algorithm we use to advance the system of equations. Radiation transport is done in the gray flux-limited diffusion (FLD) approximation, which is solved by implicit time integration split off from the gas energy and ionization equations, which are solved separately. This results in a faster and more robust scheme for cosmological applications compared to the earlier method. The FLD equation is solved using the hypre optimally scalable geometric multigrid solver from LLNL. By treating the ionizing radiation as a grid field as opposed to rays, our method is scalable with respect to the number of ionizing sources, limited only by the parallel scaling properties of the radiation solver. We test the speed and accuracy of our approach on a number of standard verification and validation tests. We show by direct comparison with Enzo's adaptive ray tracing method Moray that the well-known inability of FLD to cast a shadow behind opaque clouds has a minor effect on the evolution of ionized volume and mass fractions in a reionization simulation validation test. Finally, we illustrate an application of our method to the problem of inhomogeneous reionization in a 80 Mpc comoving box resolved with 3200(3) Eulerian grid cells and dark matter particles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Large Eddy Simulations of Floating Offshore Wind Turbine Wakes with Coupled Platform Motion: Preprint

The growing prospect for large farms of floating offshore wind turbines requires a better understanding of wake effects for floating turbines, particularly the differences when compared to fixed-bottom turbine wakes. The increased range of motion of floating platforms can influence wake characteristics, affecting downstream turbines. In this work, large eddy simulations with an actuator line model are used to study downstream wake characteristics of the NREL 5-MW reference turbine mounted on the OC3-UMaine spar platform for several different metocean conditions. The simulations are carried out in the Simulator fOr Wind Farm Applications coupled with OpenFAST for the platform and turbine motion. The downstream wake characteristics of the floating platform are compared to equivalent fixed-bottom cases for different wind speeds, wave heights, wind-wave alignments, and turbine yaw angles. Overall, the differences in wake shape between floating and fixed platforms are associated with mean platform displacements, while differences in turbulence are associated with time-varying platform motion. However, these observed wake differences between fixed and floating platforms are small, especially for higher wind speeds and lower wave heights.

17 WIND ENERGY↗
DOE OSTI2021

First-principles studies of the unconventional spin-phonon coupling mediated by spin-orbit coupling in pyrochlore Cd 2 Os 2 O 7

Here, we perform systematic first-principles calculations to investigate the spin-phonon coupling (SPC) mediated by spin-orbit coupling in pyrochlore Cd 2 Os 2 O 7 which has the peculiar all-in-all-out noncollinear magnetic ground state. A large SPC coefficient up to 34 cm –1 is found, showing the potential of using this material in thermal spin devices.We further split the SPC coefficients to contributions from symmetric exchange interaction, Dzyaloshinskii-Moriya interaction (DMI), and the single ion anisotropy. Unlike what was assumed in previous studies, the DMI contributions are rather important for most modes. These results provide insights for the understanding of the SPC in 5d transition metal oxides and useful guidance for the search of excellent spin caloritronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Coupling between phonon and crystal-field excitations in multiferroic PrFe 3 ( BO 3 ) 4

Far-infrared reflection and ellipsometry measurements on multiferroic PrFe 3 ( BO 3 ) 4 and SmFe 3 ( BO 3 ) 4 single crystals were used to investigate the interaction between lattice phonons and electronic excitations associated with 4 f crystal-field transitions. A temperature-dependent interference between two types of excitations was observed in PrFe 3 ( BO 3 ) 4 in which the frequency of 4 f crystal-field electronic excitation of Pr 3 + falls into the TO-LO frequency interval of the optical phonon mode near 50 cm - 1 (1.5 THz). Experimental data were explained on the basis of a theoretical model of coupled electron-phonon modes. The fitting procedure revealed the value 14.8 cm - 1 for the electron-phonon coupling constant. This rather large value points to an essential role played by the electron-phonon interaction in the physics of multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Direct in situ measurement of coupled magnetostructural evolution in a ferromagnetic shape memory alloy and its theoretical modeling

Ferromagnetic shape memory alloys (FSMAs) have shown great potential as active components in next generation smart devices due to their exceptionally large magnetic-field-induced strains and fast response times. During application of magnetic fields in FSMAs, as is common in several magnetoelastic smart materials, there occurs simultaneous rotation of magnetic moments and reorientation of twin variants, resolving which, although critical for design of new materials and devices, has been difficult to achieve quantitatively with current characterization methods. At the same time, theoretical modeling of these phenomena also faced limitations due to uncertainties in values of physical properties such as magnetocrystalline anisotropy energy (MCA), especially for off-stoichiometric FSMA compositions. Here, in situ polarized neutron diffraction is used to measure directly the extents of both magnetic moments rotation and crystallographic twin-reorientation in an FSMA single crystal during the application of magnetic fields. Additionally, high-resolution neutron scattering measurements and first-principles calculations based on fully relativistic density functional theory are used to determine accurately the MCA for the compositionally disordered alloy of Ni 2 Mn 1.14 Ga 0.86 . The results from these state-of-the-art experiments and calculations are self-consistently described within a phenomenological framework, which provides quantitative insights into the energetics of magnetostructural coupling in FSMAs. Furthermore, based on the current model, the energy for magnetoelastic twin boundaries propagation for the studied alloy is estimated to be ~150 kJ/m 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2016

Reinventing atomic magnetic simulations with spin-orbit coupling

We propose a powerful extension to the combined molecular and spin dynamics method that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Moreover, the foundation of this method lies in the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or crystallographic defects. By using canonical simulations of bcc iron with the system coupled to a phonon heat bath, we show that our extension enables the previously unachievable angular momentum exchange between the atomic and spin degrees of freedom.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

40 Ca transverse response function from coupled-cluster theory

Here, we present calculations of the 40 Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in chiral effective field theory with and without Δ degrees of freedom. We first benchmark this approach on the 4 He nucleus and compare both the transverse sum rule and the response function to earlier calculations based on different methods. As expected from the power counting of the chiral expansion of electromagnetic currents and from previous studies, our results retaining only one-body term underestimate the experimental data for 4 He by about 20%. However, when the method is applied to 40 Ca at the same order of the expansion, response functions do not lack strength and agree well with the world electron scattering data. We discuss various sources of theoretical uncertainties and comment on the comparison of our results with the available experiments.

39 ≤ A ≤ 58↗
DOE OSTI2017

Strongly coupled rotational band in Mg 33

The “island of inversion” at N≈20 for the neon, sodium, and magnesium isotopes has long been an area of interest both experimentally and theoretically due to the subtle competition between 0p-0h and np-nh configurations leading to deformed shapes. However, the presence of rotational band structures, which are fingerprints of deformed shapes, have only recently been observed in this region. In this work, we report on a measurement of the low-lying level structure of Mg33 populated by a two-stage projectile fragmentation reaction and studied with the Gamma Ray Energy Tracking In-Beam Nuclear Array (GRETINA). The experimental level energies, ground-state magnetic moment, intrinsic quadrupole moment, and γ-ray intensities show good agreement with the strong-coupling limit of a rotational model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Measurements of W ± Z production cross sections in p p collisions at s = 8 TeV with the ATLAS detector and limits on anomalous gauge boson self-couplings

This paper presents measurements of W ± Z production in p p collisions at a center-of-mass energy of 8 TeV. The gauge bosons are reconstructed using their leptonic decay modes into electrons and muons. The data were collected in 2012 by the ATLAS experiment at the Large Hadron Collider and correspond to an integrated luminosity of 20.3 fb - 1 . The measured inclusive cross section in the detector fiducial region is σ W ± Z → ℓ ' ν ℓ ℓ = 35.1 ± 0.9 ( stat ) ± 0.8 ( sys ) ± 0.8 ( lumi ) fb , for one leptonic decay channel. In comparison, the next-to-leading-order Standard Model expectation is 30.0 ± 2.1 fb . Cross sections for W + Z and W - Z production and their ratio are presented as well as differential cross sections for several kinematic observables. Limits on anomalous triple gauge boson couplings are derived from the transverse mass spectrum of the W ± Z system. From the analysis of events with a W and a Z boson associated with two or more forward jets an upper limit at 95% confidence level on the W ± Z scattering cross section of 0.63 fb, for each leptonic decay channel, is established, while the Standard Model prediction at next-to-leading order is 0.13 ± 0.01 fb . Limits on anomalous quartic gauge boson couplings are also extracted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗