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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Ion and electron cyclotron wall conditioning in stellarator and tokamak magnetic field configuration on WEGA

Discharge wall conditioning is an effective tool to improve plasma performance in tokamaks and stellarators. RF Discharge Conditioning (RFDC) techniques are envisaged for use during operational campaigns on superconducting devices like the ITER tokamak and W7-X stellarator, as alternative to DC Glow Discharge Conditioning which is inefficient in presence of magnetic fields. This contribution investigates RFDC in both the ion and electron cyclotron range of frequencies (ICRF and ECRF) on the WEGA device (Max-Planck-Institute for Plasma Physics, Greifswald, Germany) as preparation for W7-X operation. ECRF discharges produced by localised absorption of RF power at EC resonance layers suffer from poor radial discharge homogeneity in the tokamak vacuum magnetic field configuration, severely limiting the plasma wetted wall areas and consequently the conditioning efficiency. The non-localised production of ICRF discharges by collisional RF power absorption features much improved discharge homogeneity making Ion Cyclotron Wall Conditioning (ICWC) the favoured RFDC technique for superconducting tokamaks. RFDC with the stellarator vacuum magnetic field needs to aim at sufficient plasma densities at and outside the last closed flux surface (LCFS), maximising the convective plasma flux along the open field lines to the wall. Whereas for ICRF discharges this condition is easily fulfilled, on WEGA for He-ECRF discharges this could be achieved as well by off axis heating close to the LCFS. In stellarator magnetic field configuration it is found that He-ICWC for wall desaturation is at least one order of magnitude more efficient than He-ECWC. Novel ECWC methods are proposed that can decrease this efficiency gap with ICWC to a factor 2-3. The efficiency difference is less pronounced in case of H{sub 2}-ICWC and ECWC for isotopic exchange.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Rigid-rotor, field-reversed configuration

The radial profiles, n(r), B{sub z}(r), and E{sub r}(r), for a Flux-Coil (“inductively driven”), Field-Reversed Configuration (FC-FRC) are measured and compared to the predictions of the Rigid-Rotor Model (RRM), which is an analytic, one-dimensional, time-independent, equilibrium description for the FRC. Injectors mounted on both ends of the confinement vessel provide a pre-fill plasma. Coaxial coils mounted outside the vacuum boundaries of the annular-confinement vessel accelerate the plasma and produce the FRC. The density profile is measured by laser interferometry, the magnetic-field profile using an in-situ probe array, and the electric-field profile using an in-situ, floating-probe array. Free parameters for each profile are measured, which also allow other intrinsic-plasma parameters to be determined, using computer-fit algorithms: null radius, radial thickness, plasma temperature, rotation frequencies, the latter of which are independently verified by spectroscopy. All radial profiles agree with the RRM predictions, for the experimental configuration, parameter regime, and specified-time interval studied here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Hylleraas-configuration-interaction nonrelativistic energies for the {sup 1}S ground states of the beryllium isoelectronic sequence

In a previous work, Sims and Hagstrom [“Hylleraas-configuration-interaction study of the 1 {sup 1}S ground state of neutral beryllium,” Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the {sup 1}S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been extended to higher accuracy and, by simple scaling of the orbital exponents, to the entire Be 2 {sup 1}S isoelectronic sequence. The best nonrelativistic energies for Be, B{sup +}, and C{sup ++} obtained are −14.6673 5649 269, −24.3488 8446 36, and −36.5348 5236 25 hartree, respectively. Except for Be, all computed nonrelativistic energies are superior to the known reference energies for these states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A direct method to transform between expansions in the configuration state function and Slater determinant bases

A novel algorithm is introduced for the transformation of wave functions between the bases of Slater determinants (SD) and configuration state functions (CSF) in the genealogical coupling scheme. By modifying the expansion coefficients as each electron is spin-coupled, rather than performing a single many-electron transformation, the large transformation matrix that plagues previous approaches is avoided and the required number of operations is drastically reduced. As an example of the efficiency of the algorithm, the transformation for a configuration with 30 unpaired electrons and singlet spin is discussed. For this case, the 10 × 10{sup 6} coefficients in the CSF basis is obtained from the 150 × 10{sup 6} coefficients in the SD basis in 1 min, which should be compared with the seven years that the previously employed method is estimated to require.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of spin configurations on first-principles-calculated structure and magneto-electric properties of BiFeO{sub 3}

Here we use density functional theory calculations to study the impact of various spin configurations of magnetic ions on structure and properties of BiFeO{sub 3} (BFO). Low-spin and intermediate-spin electronic configurations of Fe in tetragonal BFO impact on the c/a ratio according to the way the t{sub 2g}/e{sub g} orbitals are filled. Such metastable structures could enhance the magnetization in BFO and couple the ferroelectric and magnetic degrees of freedom in novel ways.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effects of configurational changes on electrical resistivity during glass-liquid transition of two bulk metal-alloy glasses

Consequences of increase in structural fluctuations on heating Pd{sub 40}Ni{sub 10}Cu{sub 30}P{sub 20} and Zr{sub 46.75}Ti{sub 8.25}Cu{sub 7.5}Ni{sub 10}Be{sub 27.5} through their glass to liquid transition range were investigated by measuring the electrical resistivity, ρ, an electron scattering property. The temperature coefficient of resistivity (TCR = (1/ρ) dρ/dT) of the liquid and glassy states is negative. The plots of their ρ against T in the T{sub g} (glass to liquid transition) range show a gradual change in the slope similar to the change observed generally for the plots of the density, elastic modulus, and refractive index. As fluctuations in the melt structure involve fewer configurations on cooling, ρ increases. In the energy landscape description, the melt's structure explores fewer minima with decrease in T, vibrational frequencies increase, and electron scattering and ρ increase. Plots of (−dρ/dT) against T resemble the plot of the specific heat of other glasses and show a sub-T{sub g} feature and a rapid rise at T near T{sub g}. Analysis shows that the magnitude of negative TCR is dominated by change in the phonon characteristics, and configurational fluctuations make it more negative. The TCR of the liquid and glassy states seems qualitatively consistent with the variation in the structure factor in Ziman's model for pure liquid metals as extended by Nagel to metal alloys and used to explain the negative TCR of a two-component metal glass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Distinct magnetic signatures of fractional vortex configurations in multiband superconductors

Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analysis the configuration of earthing system based on high-low and low-high soil structure

Each TNB transmission tower requires a tower footing resistance (TFR) with a lower grounding resistance value that depends on the transmission line voltage. For 132kV and 275kV tower, the TFR must less than 10Ω and 500kV tower must less than 5Ω. The TFR is changeable with variable factors such as soil resistivity. Low TFR provides essential protection to the fault such as lightning strike that may occur at any time. The fault current flow to the lowest resistance path and easily disperses to earth. Back flashover voltage across the insulator of transmission lines may occur when the TFR is high. The TFR is influenced by soil resistivity. There are three parameters affecting the soil resistivity; moisture content, salt content and temperature of the soil. High moisture content in soil will reduce the soil resistivity and resultant low TFR. Small scale moisture control by using Micro Reservoir (MR) irrigation with semi-permeable membranes have the power to offer the stable moisture in soil. By using osmosis concept, it is the process of net movement of water molecules from high potential water to lower potential water though a semi permeable membrane. The MR can withstand for 3 to 5 days without continuous water supply. The MR installed in the centre of the tower that contains a multiple parallel of electrode rods. The concentrated of electrode rods grounding configuration with a combination of MR will improve the TFR even at multilayer soil. As a result, MR gives a little improvement to TFR. The MR in area of concentrated electrode rod configuration to ensure the soil always wet and moist at all times. The changes in soil affect the tower-footing-resistance. The tower-footing-resistance measurement at afternoon is higher than at evening because of the temperature and moisture content in soil is change due to sun radiation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Radial stability and configuration transition of carbon nanotubes regulated by enclosed cores

The radial stability and configuration transition of carbon nanotubes (CNTs) with enclosed cores have been studied in this paper by using atomistic simulations. We found that an abnormal transition of CNTs from open to collapse can be regulated by enclosing deformable and rigid cores. The energy barrier for the configuration transition can be reduced by nearly one order of magnitude due to the presence of these cores, i.e., from ∼0.3 eV/Å to ∼0.03 eV/Å. These findings may provide guidance for the design of controllable CNT-based carrier systems for the delivery of drug, gene and fluid.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tunable configurational anisotropy in collective magnetization dynamics of Ni{sub 80}Fe{sub 20} nanodot arrays with varying dot shapes

We present broadband ferromagnetic resonance measurements of tunable spin wave anisotropy in arrays of nanodots with different dot shapes. Magnetization dynamics of the circular dot array shows two modes, while square, diamond, and triangular dot arrays show three, three, and four modes, respectively. Various distinct rotational symmetries in the configurational anisotropy of the nanodot arrays are observed with the variation of dot shape. The observed spin wave modes are reproduced by micromagnetic simulations and the calculated mode profiles show different collective modes determined by internal and stray magnetic fields. Effects of dot shapes are observed in combination with the effects of lattice symmetry and the shape of the boundary of the array. The collective behaviour is observed to be weakest in the diamond shaped dots and strongest in circular shaped dots. This is further confirmed by the stray field calculation. The large variation of spin wave mode frequencies and their configurational anisotropies with dot shapes are important for selection of suitable basis structures for future magnonic crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Analysis of electronic properties of different configurations of CNTS with undoped and doped atom

In this paper three types of carbon nanotubes, namely, zigzag (n, 0), armchair (n= m), and chiral (n, m) are investigated with and without doping using simulation technique. The electronic properties like band structure and density of states of these three configurations with different values of n and m vectors are analysed and compared using Atomistix Toolkit (ATK) software. When the band structures of the designed configurations, reported in this paper are compared, it is observed that when the value of (n-m) vector is divisible by three, the CNTs behave as metals, otherwise they behave as semiconductors. The density of states of carbon nanotubes depicts the energy gap around the Fermi level. For the tube with chiral chirality, density of states is zero near the Fermi level, for semiconductor behaviour there is small gap in density of states near Fermi level and gap increases as the behaviour changes to insulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Orbital configuration in CaTiO 3 films on NdGaO 3

Despite its use as a constituent layer for realization of a polar metal and interfacial conductivity, the microscopic study of electronic structure of CaTiO 3 is still very limited. Here, we epitaxially stabilized CaTiO 3 films on NdGaO 3 (110) substrates in a layer-by-layer way by pulsed laser deposition. The structural and electronic properties of the films were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, and element-specific resonant X-ray absorption spectroscopy. To reveal the orbital polarization and the crystal field splitting of the titanium 3d state, X-ray linear dichroism was carried out on CaTiO 3 films, demonstrating the orbital configuration of d xz /d yz < d xy < d 3z 2 -r 2 < d x 2 -y 2 . To further explore the origin of this configuration, we performed the first-principles density function theory calculations, which linked the orbital occupation to the on-site energy of Ti 3d orbitals. Finally, these findings can be important for understanding and designing exotic quantum states in heterostructures based on CaTiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2017

Combining configurational energies and forces for molecular force field optimization

While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. We propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We also illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.

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

Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI

The association/dissociation reaction path for ozone (O 2 + O ↔ O 3 ) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated towards the complete basis set limit. In this work, we report an analysis of comparisons between a variety of electronic structure methods including internally contracted and uncontracted MRCI (with and without Davidson corrections), as well as full configuration interaction quantum Monte Carlo, fixed-node diffusion Monte Carlo, and density matrix renormalization group.

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

Magnetic anisotropy in Fe phthalocyanine film deposited on Si(110) substrate: Standing configuration

Here, we report on the structural and magnetic properties of an Fe phthalocyanine (FePc) thin film deposited on a silicon substrate. The planar FePc molecules order spontaneously in a standing configuration, i.e., with the molecular plane perpendicular to the substrate. The x-ray linear polarized absorption and x-ray magnetic circular dichroism experiments at the Fe-L 2,3 edges at T = 6 K were performed, concluding that at this temperature the film displays magnetic anisotropy with the main easy axis perpendicular to the substrate. This result is explained in terms of the FePc single molecule anisotropy which has its larger moment in the molecule plane. Therefore, the standing configuration in polycrystalline thin films favors statistically that, at the macroscopic array level, the magnetic easy anisotropy axis is normal to the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a “boosting phase,” via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield a significant speedup.

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

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

In this paper, we present the non-orthogonal configuration interaction singles (NOCIS) method for calculating core-excited states of closed-shell molecules. NOCIS is a black-box variant of NOCI, which uses A different core-ionized determinants for a molecule with A atoms of a given element to form single substitutions. NOCIS is a variational, spin-pure, size-consistent ab initio method that dramatically improves on standard CIS by capturing essential orbital relaxation effects, in addition to essential configuration interaction. We apply it to the calculation of core-excitations for several smaller molecules and demonstrate that it performs competitively with other Hartree-Fock and DFT-based methods. We also benchmark it in several basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗