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Sample records for van der meer

  1. S.Van der Meer tribute

    ScienceCinema

    None

    2016-07-12

    Plusieurs intervenants rendent hommage à Simon Van der Meer né en 1925 à La Haye NL et prix nobel de physique en 1984

  2. Molecular adsorption on metal surfaces with van der Waals density...

    Office of Scientific and Technical Information (OSTI)

    Molecular adsorption on metal surfaces with van der Waals density functionals Title: Molecular adsorption on metal surfaces with van der Waals density functionals Authors: Li, Guo ...

  3. Van der Waals metal-semiconductor junction: Weak Fermi level...

    Office of Scientific and Technical Information (OSTI)

    Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier Citation Details In-Document Search Title: Van der Waals ...

  4. Direct observation of adsorption geometry for the van der Waals...

    Office of Scientific and Technical Information (OSTI)

    Weak van der Waals adsorption of -conjugated hydrocarbon molecules onto the gold surface, Au(111), is one of the essential processes in constructing organic-metal interfaces in ...

  5. Isotope separation by photodissociation of Van der Waal's molecules

    DOEpatents

    Lee, Yuan T.

    1977-01-01

    A method of separating isotopes based on the dissociation of a Van der Waal's complex. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam.

  6. (Physics and chemistry of van der Waals particles)

    SciTech Connect

    Klots, C.E.

    1990-10-08

    Accounts are given of the two major international conferences on the physics and chemistry of small particles, commonly referred to as van der Waals particles. Details of special interest to Oak Ridge National Laboratory personnel are cited. Information exchanges at Freiburg and Paris are described.

  7. Excited nucleon as a van der Waals system of partons

    SciTech Connect

    Jenkovszky, L. L.; Muskeyev, A. O. Yezhov, S. N.

    2012-06-15

    Saturation in deep inelastic scattering (DIS) and deeply virtual Compton scattering (DVCS) is associated with a phase transition between the partonic gas, typical of moderate x and Q{sup 2}, and partonic fluid appearing at increasing Q{sup 2} and decreasing Bjorken x. We suggest the van der Waals equation of state to describe properly this phase transition.

  8. Spin-Flavor van der Waals Forces and NN interaction

    SciTech Connect

    Alvaro Calle Cordon, Enrique Ruiz Arriola

    2011-12-01

    A major goal in Nuclear Physics is the derivation of the Nucleon-Nucleon (NN) interaction from Quantum Chromodynamics (QCD). In QCD the fundamental degrees of freedom are colored quarks and gluons which are confined to form colorless strongly interacting hadrons. Because of this the resulting nuclear forces at sufficiently large distances correspond to spin-flavor excitations, very much like the dipole excitations generating the van der Waals (vdW) forces acting between atoms. We study the Nucleon-Nucleon interaction in the Born-Oppenheimer approximation at second order in perturbation theory including the Delta resonance as an intermediate state. The potential resembles strongly chiral potentials computed either via soliton models or chiral perturbation theory and has a van der Waals like singularity at short distances which is handled by means of renormalization techniques. Results for the deuteron are discussed.

  9. Structure and dynamics of small van der Waals complexes

    SciTech Connect

    Loreau, J.

    2014-10-06

    We illustrate computational aspects of the calculation of the potential energy surfaces of small (up to five atoms) van der Waals complexes with high-level quantum chemistry techniques such as the CCSD(T) method with extended basis sets. We discuss the compromise between the required accuracy and the computational time. Further, we show how these potential energy surfaces can be fitted and used in dynamical calculations such as non-reactive inelastic scattering.

  10. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

    DOE PAGES [OSTI]

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; Kim, Jeongnim; von Lilienfeld, O. Anatole

    2014-06-12

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  11. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    SciTech Connect

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki

    2015-12-07

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10{sup −13} s from the passage of shock front, lateral collision produces NO{sub 2} via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10{sup −12} s, shock normal to multilayers becomes more reactive, producing H{sub 2}O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  12. Heterostructures based on inorganic and organic van der Waals systems

    SciTech Connect

    Lee, Gwan-Hyoung; Lee, Chul-Ho; Zande, Arend M. van der; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Hone, James; Nuckolls, Colin; Heinz, Tony F.; Kim, Philip

    2014-09-01

    The two-dimensional limit of layered materials has recently been realized through the use of van der Waals (vdW) heterostructures composed of weakly interacting layers. In this paper, we describe two different classes of vdW heterostructures: inorganic vdW heterostructures prepared by co-lamination and restacking; and organic-inorganic hetero-epitaxy created by physical vapor deposition of organic molecule crystals on an inorganic vdW substrate. Both types of heterostructures exhibit atomically clean vdW interfaces. Employing such vdW heterostructures, we have demonstrated various novel devices, including graphene/hexagonal boron nitride (hBN) and MoS{sub 2} heterostructures for memory devices; graphene/MoS{sub 2}/WSe{sub 2}/graphene vertical p-n junctions for photovoltaic devices, and organic crystals on hBN with graphene electrodes for high-performance transistors.

  13. Spin-Flavor van der Waals Forces and NN interaction (Conference...

    Office of Scientific and Technical Information (OSTI)

    Title: Spin-Flavor van der Waals Forces and NN interaction A major goal in Nuclear Physics ... Because of this the resulting nuclear forces at sufficiently large distances correspond to ...

  14. Graphene on boron-nitride: Moir pattern in the van der Waals energy

    SciTech Connect

    Neek-Amal, M. [Department of Physics, University of Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Department of Physics, Shahid Rajaee University, Lavizan, Tehran 16788 (Iran, Islamic Republic of); Peeters, F. M. [Department of Physics, University of Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

    2014-01-27

    The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moir pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction.

  15. Nano-photonic phenomena in van der Waals heterostructures | MIT-Harvard

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Center for Excitonics Nano-photonic phenomena in van der Waals heterostructures March 31, 2015 at 4:30 PM/ RLE Haus 36-428 Dmitri Basov Department of Physics, University of California, San Diego Dimitri_basov_01 abstract: Layered van der Waals (vdW) crystals consist of individual atomic planes weakly coupled by vdW interaction, similar to graphene monolayers in bulk graphite. These materials can harbor superconductivity and ferromagnetism with high transition temperatures, emit light and

  16. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    DOE PAGES [OSTI]

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; West, Damien; Meunier, Vincent; Zhang, Shengbai; Liang, Linagbo

    2016-05-10

    Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the

  17. Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

    SciTech Connect

    Xia, Congxin Xue, Bin; Wang, Tianxing; Peng, Yuting; Jia, Yu

    2015-11-09

    The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

  18. Quantum chaos of the hydrogen atom in a generalized van der Waals potential

    SciTech Connect

    Ganesan, K.; Lakshmanan, M. (Centre for Nonlinear Dynamics, Department of Physics, Bharathidasan University, Tiruchirapalli-620024, Tamilnadu (India))

    1993-08-01

    The quantum manifestations of chaos in the hydrogen atom in a generalized van der Waals potential, which includes the celebrated quadratic-Zeeman-effect problem under an appropriate limiting condition, are studied in detail. Using group-theoretical methods, we derive the matrix elements in an algebraic form. As the Hamiltonian is scale invariant, we introduce an appropriate scaling parameter. By considering the unperturbed hydrogen-atom problem, we demonstrate that suitable changes in the scaling parameter stabilize different parts of the spectrum depending upon the parameter's value. For the present generalized van der Waals potential problem, we utilize this property of the scaling parameter effectively to improve the convergence of eigenvalues while diagonalizing the matrices for various parametric values. Then, we vary one of the system parameters in the range [0,3], study the level statistics, and observe a GOE-Poisson-Brody-Poisson-Brody-Poisson-GOE-type (where GOE means Gaussian orthogonal ensemble) of transition regime hitherto unidentified in any of the perturbed hydrogen-atom problems. Our results are not only in agreement with random-matrix-theory predictions but also justify classical and semiclassical investigations.

  19. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

    DOE PAGES [OSTI]

    Ganesh, P.; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A.; Kent, Paul R. C.

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

  20. Phase diagram of Rydberg atoms with repulsive van der Waals interaction

    SciTech Connect

    Osychenko, O. N.; Astrakharchik, G. E.; Boronat, J.; Lutsyshyn, Y.; Lozovik, Yu. E.

    2011-12-15

    We report a quantum Monte Carlo calculation of the phase diagram of bosons interacting with a repulsive inverse sixth power pair potential, a model for assemblies of Rydberg atoms in the local van der Waals blockade regime. The model can be parametrized in terms of just two parameters, the reduced density and temperature. Solidification happens to the fcc phase. At zero temperature, the transition density is found with the diffusion Monte Carlo method at density {rho}=3.9 (({Dirac_h}/2{pi}){sup 2}/mC{sub 6}){sup 3/4}, where C{sub 6} is the strength of the interaction. The solidification curve at nonzero temperature is studied with the path-integral Monte Carlo approach and is compared with transitions in corresponding harmonic and classical crystals. Relaxation mechanisms are considered in relation to present experiments.

  1. van der Waals forces in density functional theory: a review of the vdW-DF method

    DOE PAGES [OSTI]

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

  2. van der Waals forces in density functional theory: a review of the vdW-DF method

    SciTech Connect

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  3. Low-energy universality and scaling of van der Waals forces

    SciTech Connect

    Calle Cordon, A.; Ruiz Arriola, E.

    2010-04-15

    At long distances, interactions between neutral ground-state atoms can be described by the van der Waals potential. In the ultracold regime, atom-atom scattering is dominated by s-waves phase shifts given by an effective range expansion in terms of the scattering length {alpha}{sub 0} and the effective range r{sub 0}. We show that while the scattering length cannot be predicted for these potentials, the effective range is given by the universal low-energy theorem r{sub 0}=A+B/{alpha}{sub 0}+C/{alpha}{sub 0}{sup 2}, where A, B, and C depend on the dispersion coefficients C{sub n} and the reduced diatom mass. We confront this formula to about 100 determinations of r{sub 0} and {alpha}{sub 0} and show why the result is dominated by the leading dispersion coefficient C{sub 6}. Universality and scaling extend much beyond naive dimensional analysis estimates.

  4. Temperature dependent van der Pauw-Hall measurements on sodium doped single crystalline cadmium telluride

    SciTech Connect

    Ahmad, Faisal R.

    2015-03-21

    In this report, results of the temperature dependent electrical conductivity measurements conducted on single crystalline cadmium telluride (CdTe), containing sodium (Na) impurities are presented and discussed. The electrical conductivity measurements were conducted using an apparatus that allowed the implementation of a standard van der Pauw-Hall effect technique through which the electrical resistivity, concentration of majority carriers, as well as the carrier mobility were determined for temperatures ranging between 24 K and 350 K. Over this temperature range, the electrical resistivity was observed to change by 7 orders of magnitude. Hall measurements showed that the hole concentration at 300 K was ∼3 × 10{sup 15 }cm{sup –3} and the hole mobility at the same temperature was ∼80 cm{sup 2}/V s. Measuring the concentration of holes as a function of the sample temperature enabled the estimation of the acceptor energy level with respect to the valence band maximum to be ∼60 meV. The same data also revealed the potential presence of a compensating donor level. Furthermore, the hole mobility was also analyzed over the entire temperature range and the data revealed that above 100 K, the carrier mobility was dominated by the scattering of holes from lattice vibrations.

  5. A van der Waals pn heterojunction with organic/inorganic semiconductors

    SciTech Connect

    He, Daowei; Yang, Ziyi; Wu, Bing; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Shi, Yi E-mail: xrwang@nju.edu.cn; Wang, Xinran E-mail: xrwang@nju.edu.cn; Pan, Yiming; Wang, Baigeng; Nan, Haiyan; Luo, Xiaoguang; Ni, Zhenhua; Gu, Shuai; Zhu, Jia; Chai, Yang

    2015-11-02

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C{sub 8}-BTBT) and n-type MoS{sub 2}. We find that few-layer C{sub 8}-BTBT molecular crystals can be grown on monolayer MoS{sub 2} by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C{sub 8}-BTBT/MoS{sub 2} vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 10{sup 5} at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents.

  6. Turbulent mixing of a slightly supercritical van der Waals fluid at low-Mach number

    SciTech Connect

    Battista, F.; Casciola, C. M.; Picano, F.

    2014-05-15

    Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation to aerospace propulsion. Large part of studies concerns this last context, focusing on the dynamics of supercritical fluids at high Mach number where compressibility and thermodynamics strictly interact. Despite the widespread use also at low Mach number, the turbulent mixing properties of slightly supercritical fluids have still not investigated in detail in this regime. This topic is addressed here by dealing with Direct Numerical Simulations of a coaxial jet of a slightly supercritical van der Waals fluid. Since acoustic effects are irrelevant in the low Mach number conditions found in many industrial applications, the numerical model is based on a suitable low-Mach number expansion of the governing equation. According to experimental observations, the weakly supercritical regime is characterized by the formation of finger-like structures the so-called ligaments in the shear layers separating the two streams. The mechanism of ligament formation at vanishing Mach number is extracted from the simulations and a detailed statistical characterization is provided. Ligaments always form whenever a high density contrast occurs, independently of real or perfect gas behaviors. The difference between real and perfect gas conditions is found in the ligament small-scale structure. More intense density gradients and thinner interfaces characterize the near critical fluid in comparison with the smoother behavior of the perfect gas. A phenomenological interpretation is here provided on the basis of the real gas thermodynamics properties.

  7. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    SciTech Connect

    Ambrosio, Francesco Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-28

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band

  8. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

    DOE PAGES [OSTI]

    Liu, Yuanyue; Stradins, Paul; Wei, Su -Huai

    2016-04-22

    Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanishmore » with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.« less

  9. Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

    SciTech Connect

    Giesbertz, Klaas J. H.; Leeuwen, Robert van

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f?(r{sub 12}) depending on the interelectronic distance r{sub 12}. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f?(r{sub 12}) needs to diverge for large r{sub 12} at large internuclear distances while for shorter bond distances it increases as a function of r{sub 12} to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  10. Magic ratio of window width to grating period for van der Waals potential measurements using material gratings

    SciTech Connect

    Lonij, Vincent P. A.; Holmgren, William F.; Cronin, Alexander D.

    2009-12-15

    We report improved precision measurements of the van der Waals potential strength (C{sub 3}) for Na atoms and a silicon-nitride (SiN{sub x}) surface. We studied diffraction from nanofabricated gratings with a particular 'magic' open fraction that allows us to determine C{sub 3} without the need for separate measurements of the width of the grating openings. Therefore, finding the magic open fraction improves the precision of C{sub 3} measurements. The same effect is demonstrated for a grating with an arbitrary open fraction by rotating it to a particular 'magic' angle, yielding C{sub 3}=3.42+-0.19 eV A{sup 3} for Na and a SiN{sub x} surface. This precision is sufficient to detect a change in C{sub 3} due to a thin metal coating on the grating surface. We discuss the contribution to C{sub 3} of core electrons and edge effects.

  11. Potential energy surface of the CO{sub 2}–N{sub 2} van der Waals complex

    SciTech Connect

    Nasri, Sameh; Ajili, Yosra; Jaidane, Nejm-Eddine; Kalugina, Yulia N.; Halvick, Philippe; Stoecklin, Thierry; Hochlaf, Majdi

    2015-05-07

    Four-dimensional potential energy surface (4D-PES) of the atmospherically relevant CO{sub 2}–N{sub 2} van der Waals complex is generated using the explicitly correlated coupled cluster with single, double, and perturbative triple excitation (CCSD(T)-F12) method in conjunction with the augmented correlation consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is mapped along the intermonomer coordinates. An analytic fit of this 4D-PES is performed. Our extensive computations confirm that the most stable form corresponds to a T-shape structure where the nitrogen molecule points towards the carbon atom of CO{sub 2}. In addition, we located a second isomer and two transition states in the ground state PES of CO{sub 2}–N{sub 2}. All of them lay below the CO{sub 2} + N{sub 2} dissociation limit. This 4D-PES is flat and strongly anisotropic along the intermonomer coordinates. This results in the possibility of the occurrence of large amplitude motions within the complex, such as the inversion of N{sub 2}, as suggested in the recent spectroscopic experiments. Finally, we show that the experimentally established deviations from the C{sub 2v} structure at equilibrium for the most stable isomer are due to the zero-point out-of-plane vibration correction.

  12. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    DOE PAGES [OSTI]

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V.; Puretzky, Alexander A.; Lin, Ming -Wei; Chi, Miaofang; Idrobo Tapia, Juan Carlos; et al

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E21g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

  13. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    SciTech Connect

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V.; Puretzky, Alexander A.; Lin, Ming -Wei; Chi, Miaofang; Idrobo Tapia, Juan Carlos; Rouleau, Christopher M.; Sumpter, Bobby G.; Yoon, Mina; Geohegan, David B.; Xiao, Kai

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigations of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E21g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.

  14. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy

    DOE PAGES [OSTI]

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A.; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T.; Chi, Miaofang; et al

    2016-04-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically-thin electronics and optoelectronics due to their diverse functionalities. While heterostructures consisting of different transition metal dichacolgenide monolayers with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) or edge epitaxy, constructing heterostructures from monolayers of layered semiconductors with large lattice misfits still remains challenging. Here, we report the growth of monolayer GaSe/MoSe2 heterostructures with large lattice misfit by two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between themore » two layers, forming an incommensurate vdW heterostructure. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructure at the crystal interface. Such vertically-stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photo-generated charge carriers between layers, resulting in a gate-tunable photovoltaic response. In conclusion, these GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells.« less

  15. Van der Waals Epitaxial Growth of Single-Crystal Two-Dimensional GaSe on Graphene

    DOE PAGES [OSTI]

    Li, Xufan; Basile, Leonardo; Huang, Bing; Ma, Cheng; Lee, Jaekwang; Vlassiouk, Ivan V.; Puretzky, Alexander A.; Lin, Ming-Wei; Chi, Miaofang; Idrobo Tapia, Juan Carlos; et al

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmoreof interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E21g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.less

  16. C{sub 6}H{sub 6}/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

    SciTech Connect

    Abad, E.; Martinez, J. I.; Flores, F.; Ortega, J.; Dappe, Y. J.

    2011-01-28

    We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.

  17. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

    SciTech Connect

    Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

  18. Molecular beam epitaxy growth of high quality p-doped SnS van der Waals epitaxy on a graphene buffer layer

    SciTech Connect

    Wang, W.; Leung, K. K.; Fong, W. K.; Wang, S. F.; Surya, C.; Hui, Y. Y.; Lau, S. P.; Chen, Z.; Shi, L. J.; Cao, C. B.

    2012-05-01

    We report on the systematic investigation of optoelectronic properties of tin (IV) sulfide (SnS) van der Waals epitaxies (vdWEs) grown by molecular beam epitaxy (MBE) technique. Energy band simulation using commercial CASTEP code indicates that SnS has an indirect bandgap of size 0.982 eV. Furthermore, our simulation shows that elemental Cu can be used as a p-type dopant for the material. Growth of high quality SnS thin films is accomplished by MBE technique using graphene as the buffer layer. We observed significant reduction in the rocking curve FWHM over the existing published values. Crystallite size in the range of 2-3 {mu}m is observed which is also significantly better than the existing results. Measurement of the absorption coefficient, {alpha}, is performed using a Hitachi U-4100 Spectrophotometer system which demonstrate large values of {alpha} of the order of 10{sup 4} cm{sup -1}. Sharp cutoff in the values of {alpha}, as a function of energy, is observed for the films grown using a graphene buffer layer indicating low concentration of localized states in the bandgap. Cu-doping is achieved by co-evaporation technique. It is demonstrated that the hole concentration of the films can be controlled between 10{sup 16} cm{sup -3} and 5 x 10{sup 17}cm{sup -3} by varying the temperature of the Cu K-cell. Hole mobility as high as 81 cm{sup 2}V{sup -1}s{sup -1} is observed for SnS films on graphene/GaAs(100) substrates. The improvements in the physical properties of the films are attributed to the unique layered structure and chemically saturated bonds at the surface for both SnS and the graphene buffer layer. Consequently, the interaction between the SnS thin films and the graphene buffer layer is dominated by van der Waals force and structural defects at the interface, such as dangling bonds or dislocations, are substantially reduced.

  19. Persistent photoconductivity in two-dimensional Mo1-xW xSe2–MoSe2 van der Waals heterojunctions

    DOE PAGES [OSTI]

    Puretzky, Alexander A.; Basile, Leonardo; Idrobo, Juan Carlos; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai; Li, Xufan; Lin, Ming -Wei; Wang, Kei

    2016-02-16

    Van der Waals (vdW) heterojunctions consisting of vertically-stacked individual or multiple layers of two-dimensional (2D) layered semiconductors, especially the transition metal dichalcogenides (TMDs), are fascinating new artificial solids just nanometers-thin that promise novel optoelectronic functionalities due to the sensitivity of their electronic and optical properties to strong quantum confinement and interfacial interactions. Here, monolayers of n-type MoSe2 and p-type Mo1-xW xSe2–MoSe2 are grown by vapor transport methods, then transferred and stamped to form artificial vdW heterostructures with different interlayer orientations. Atomic-resolution Z-contrast electron microscopy and electron diffraction are used to characterize both the individual monolayers and the atomic registry betweenmore » layers in the bilayer vdW heterostructures. These measurements are compared with photoluminescence and low-frequency Raman spectroscopy, which indicates strong interlayer coupling in heterostructures. Remarkably, the heterojunctions exhibit an unprecedented photoconductivity effect that persists at room temperature for several days. This persistent photoconductivity is shown to be tunable by applying a gate bias that equilibrates the charge distribution. Furthermore, these measurements indicate that such ultrathin vdW heterojunctions can function as rewritable optoelectronic switches or memory elements under time-dependent photo-illumination, an effect which appears promising for new monolayer TMDs-based optoelectronic devices applications.« less

  20. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  1. Charged pion form factor between $Q^2$=0.60 and 2.45 GeV$^2$...

    Office of Scientific and Technical Information (OSTI)

    ... Paul ; Reinhold, Joerg ; Roche, Julie ; Roos, Philip ; Sarty, Adam ; Shin, Ilkyoung ; Smith, Gregory ; Stepanyan, Stepan ; Tang, Liguang ; Tvaskis, Vladas ; van der Meer, Rob ; ...

  2. Charged pion form factor between $Q^2$=0.60 and 2.45 GeV$^2$...

    Office of Scientific and Technical Information (OSTI)

    Paul ; Reinhold, Joerg ; Roche, Julie ; Roos, Philip ; Sarty, Adam ; Shin, Ilkyoung ; Smith, Gregory ; Stepanyan, Stepan ; Tang, Liguang ; Tvaskis, Vladas ; van der Meer, Rob ; ...

  3. Photodissociation of (SO{sub 2}?XH) Van der Waals complexes and clusters (XH = C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, C{sub 2}H{sub 6}) excited at 32?04032?090 cm{sup ?1} with formation of HSO{sub 2} and X

    SciTech Connect

    Makarov, Vladimir I.; Kochubei, Sergei A.; Khmelinskii, Igor

    2014-02-07

    We studied photodecomposition dynamics of (SO{sub 2}?XH) Van der Waals (VdW) complexes and clusters in gas phase, with X = C{sub 2}H, C{sub 2}H{sub 3}, and C{sub 2}H{sub 5}. SO{sub 2} was excited by frequency-doubled radiation of a tunable dye laser and resonance-enhanced multiphoton ionization was used to detect the C{sub 2}H (m/z 25), C{sub 2}H{sub 3} (m/z 27), and C{sub 2}H{sub 5} (m/z 29) ions by time-of-flight mass spectroscopy. Spectra obtained at higher nozzle pressures (P{sub 0} > 2.5 atm) indicate formation of clusters. Detailed studies of the VdW complex structure were carried out by analyzing the rotational structure of the respective action spectra. We also performed ab initio theoretical analysis of structures of the VdW complexes and transitional states leading to photodecomposition. We find that the structure of the transition state is significantly different as compared to the equilibrium ground-state structure of the respective complex. The photodecomposition mechanism depends on the hydrocarbon molecule bound to SO{sub 2}.

  4. Van Hove's Birthday

    ScienceCinema

    None

    2016-07-12

    "Happy Birthday Léon!" Plusieurs orateurs rendent hommage à L.Van Hove et son travail à l'occasion de son 65me anniversaire. A la fin remerciements de L.Van Hove.

  5. Bruno Van Wonterghem

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    bruno van wonterghem Bruno Van Wonterghem Bruno Van Wonterghem Operations Manager National Ignition Facility Dr. Bruno Van Wonterghem became commissioning manager of NIF in 2001 and operations manager in 2008. He earned his Ph.D. in chemical physics at the University of Leuven in Belgium in 1987. He has extensive experience in developing laser systems for plasma research in academia through work at the University of California, Irvine; the Max Planck Institute; and LLNL. He was manager of

  6. Bruno Van Wonterghem

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    bruno van wonterghem Bruno Van Wonterghem Operations Manager Keeps NIF Trekking Bruno Van Wonterghem Bruno Van Wonterghem Do you remember when you started being interested in science? My uncle was a radiochemistry professor, and I would go to the lab with him every Wednesday. He had one of the first calculators, the size of a briefcase. I could see it think with its lights flickering and parts moving back and forth. A simple square root would take seconds to calculate. My grandfather was a

  7. DOE - Office of Legacy Management -- Purdue University Van Der...

    Office of Legacy Management (LM)

    small quantities of radioactive material. IN.02-3 Site Disposition: Eliminated - NRC licensed - Potential for contamination considered remote based on limited quantities of...

  8. Collective many-body van der Waals interactions in molecular...

    Office of Scientific and Technical Information (OSTI)

    Research Org: Argonne National Laboratory (ANL) Sponsoring Org: SC OFFICE OF BASIC ENERGY SCIENCES Country of Publication: United States Language: ENGLISH Word Cloud More Like This ...

  9. Jack VanKuiken | Argonne National Laboratory

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Jack VanKuiken Systems Engineer E-mail jvankuiken

  10. Propane Bakery Delivery Step Vans

    Alternative Fuels and Advanced Vehicles Data Center

    Case Study - Propane Bakery Delivery Step Vans April 2016 1 Contents Background .......................................................................................................................................................................... 3 Motivation for Adopting Propane ................................................................................................................................... 3 Financial Benefits

  11. Rienk van Grondelle | Photosynthetic Antenna Research Center

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Rienk van Grondelle Rienk van Grondelle Rienk van Grondelle Rienk van Grondelle Research Affiliate E-mail: r.van.grondelle@vu.nl Dr. van Grondelle's research focuses on trying to understand the physical basis of photosynthesis. Professor of Biophysics, Head of the Department of Physics and Astronomy Research Affiliates

  12. Julie Crenshaw Van Fleet

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Crenshaw Van Fleet 127 S. Fairfax Street, PMB#110 Alexandria, VA 22314 7 January 2007 Mr. Samuel W. Bodman Secretary of Energy Via Mr. Anthony J. Comco SEA Document Manager US DOE anthony.comco@hq.doe.gov 202/287-5736 fax and Ms. Carol Borgstrom, Director Office of NEPA Policy and Compliance US DOE askNEPA@hq.doe.gov 202/586-7031 fax RE: DOE/SEA-04, Special Environmental Analysis: For Actions Taken Under U.S. Department of Energy Emergency Orders Regarding Operation of the Potomac River

  13. Brie Van Cleve | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Brie Van Cleve About Us Brie Van Cleve - Former Stakeholder Engagement and Outreach Manager, Wind and Water Power Technologies Office Most Recent Mapping the Frontier of New Wind ...

  14. Dr. Rienk Van Grondelle | Photosynthetic Antenna Research Center

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Rienk Van Grondelle October 4, 2016 Dr. Rienk Van Grondelle The Quantum Design of Photosynthesis

  15. Implementation of Stochastic Cooling Hardware at Fermilab's Tevatron Collider

    SciTech Connect

    Pasquinelli, Ralph J.; /Fermilab

    2011-08-01

    The invention of Stochastic cooling by Simon van der Meer made possible the increase in phase space density of charged particle beams. In particular, this feedback technique allowed the development of proton antiproton colliders at both CERN and Fermilab. This paper describes the development of hardware systems necessary to cool antiprotons at the Fermilab Tevatron Collider complex.

  16. Victor Der | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Deputy Assistant Secretary, Office of Fossil Energy Victor Der is the former Principal Deputy Assistant Secretary for Fossil Energy. Most Recent Cleaning Up Coal August 13

  17. Van Ness Feldman | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Feldman Jump to: navigation, search Name: Van Ness Feldman Place: Washington, D.C., Washington, DC Zip: 20007 Product: Van Ness Feldman is a law firm concentrating on government...

  18. Heidi VanGenderen | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Heidi VanGenderen About Us Heidi VanGenderen - Director, External Affairs Heidi VanGenderen Heidi VanGenderen is the Director of External Affairs in the Office of Congressional & Intergovernmental Affairs at the U.S. Department of Energy. Prior to this role, she served as the Director of Public Engagement in the office. In these capacities, Ms. VanGenderen has helped implement a multi-faceted public engagement and outreach program to convey the Department's activities, the Administration's

  19. Picture of the Week: Bulging Van Allen Belts

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    2 Bulging Van Allen Belts Learn about the Van Allen Belts and how new findings from NASA's Van Allen Probes could impact how we protect technology in space. February 25, 2016 Bulging Van Allen Belts Watch the video on YouTube. Bulging Van Allen Belts Learn about the Van Allen Belts and how new findings from NASA's Van Allen Probes could impact how we protect technology in space

  20. Van Allen Probes observation and modeling of chorus excitation...

    Office of Scientific and Technical Information (OSTI)

    Van Allen Probes observation and modeling of chorus excitation and propagation during weak ... This content will become publicly available on August 20, 2016 Title: Van Allen Probes ...

  1. Ancillary Services Provided from DER

    SciTech Connect

    Campbell, J.B.

    2005-12-21

    Distributed energy resources (DER) are quickly making their way to industry primarily as backup generation. They are effective at starting and then producing full-load power within a few seconds. The distribution system is aging and transmission system development has not kept up with the growth in load and generation. The nation's transmission system is stressed with heavy power flows over long distances, and many areas are experiencing problems in providing the power quality needed to satisfy customers. Thus, a new market for DER is beginning to emerge. DER can alleviate the burden on the distribution system by providing ancillary services while providing a cost adjustment for the DER owner. This report describes 10 types of ancillary services that distributed generation (DG) can provide to the distribution system. Of these 10 services the feasibility, control strategy, effectiveness, and cost benefits are all analyzed as in the context of a future utility-power market. In this market, services will be provided at a local level that will benefit the customer, the distribution utility, and the transmission company.

  2. Results from Vernier scans during the RHIC 2008 PP Run

    SciTech Connect

    Drees,A.; D Ottavio, T.

    2009-05-04

    Using the vernier scan or Van der Meer scan technique, where one beam is swept stepwise across the other while measuring the collision rate as a function of beam displacement, the transverse beam profiles, the luminosity and the effective cross section of the detector in question can be measured. This report briefly recalls the vernier scan method and presents results from the 100 GeV 2008 RHIC polarized proton (pp) run.

  3. CO2 Capture by Metal-Organic Frameworks with van der Waals Density...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    However, two specific vdW-DFs result in excellent agreement with experiments within a few kilojoules per mole, at a reduced computational cost compared to quantum chemistry or ...

  4. Spintronics with graphene-hexagonal boron nitride van der Waals heterostructures

    SciTech Connect

    Kamalakar, M. Venkata Dankert, André; Bergsten, Johan; Ive, Tommy; Dash, Saroj P.

    2014-11-24

    Hexagonal boron nitride (h-BN) is a large bandgap insulating isomorph of graphene, ideal for atomically thin tunnel barrier applications. In this letter, we demonstrate large area chemical vapor deposited (CVD) h-BN as a promising spin tunnel barrier in graphene spin transport devices. In such structures, the ferromagnetic tunnel contacts with h-BN barrier are found to show robust tunneling characteristics over a large scale with resistances in the favorable range for efficient spin injection into graphene. The non-local spin transport and precession experiments reveal spin lifetime ≈500 ps and spin diffusion length ≈1.6 μm in graphene with tunnel spin polarization ≈11% at 100 K. The electrical and spin transport measurements at different injection bias current and gate voltages confirm tunnel spin injection through h-BN barrier. These results open up possibilities for implementation of large area CVD h-BN in spintronic technologies.

  5. Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands

    SciTech Connect

    Wickramaratne, Darshana E-mail: rlake@ece.ucr.edu; Lake, Roger K. E-mail: rlake@ece.ucr.edu; Zahid, Ferdows

    2015-08-21

    The valence band of a variety of few-layer, two-dimensional materials consist of a ring of states in the Brillouin zone. The energy-momentum relation has the form of a “Mexican hat” or a Rashba dispersion. The two-dimensional density of states is singular at or near the band edge, and the band-edge density of modes turns on nearly abruptly as a step function. The large band-edge density of modes enhances the Seebeck coefficient, the power factor, and the thermoelectric figure of merit ZT. Electronic and thermoelectric properties are determined from ab initio calculations for few-layer III–VI materials GaS, GaSe, InS, InSe, for Bi{sub 2}Se{sub 3}, for monolayer Bi, and for bilayer graphene as a function of vertical field. The effect of interlayer coupling on these properties in few-layer III–VI materials and Bi{sub 2}Se{sub 3} is described. Analytical models provide insight into the layer dependent trends that are relatively consistent for all of these few-layer materials. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring these effects.

  6. Gleason honored with Alvin Van Valkenburg Award

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Gleason honored with Alvin Van Valkenburg Award Gleason honored with Alvin Van Valkenburg Award Gleason was honored for her substantial contributions as an early career scientist to high-pressure physics in both static and dynamic compression. October 5, 2016 Arianna Gleason Arianna Gleason Communications Office (505) 667-7000 Gleason's research has focused on the strength of iron at planetary core conditions. Arianna Gleason of the Laboratory's Shock and Detonation Physics group recently

  7. IN MEMORIAM: Dr. Abraham (Abe) Van Luik

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    11, 2016 IN MEMORIAM: Dr. Abraham (Abe) Van Luik The Carlsbad Field Office (CBFO) workforce is saddened by the recent loss of Dr. Abraham (Abe) Van Luik. Abe was a key member of the CBFO team and was well respected at DOE and in the international community. Abe led the CBFO International Repository Science Program. His work included contributions to coordinated research and sharing of results through bilateral and multilateral cooperation. Interacting with several international organizations, he

  8. Alternative Fuels Data Center: Propane Vans Keep Kansas City Transportation

    Alternative Fuels and Advanced Vehicles Data Center

    Company Rolling Propane Vans Keep Kansas City Transportation Company Rolling to someone by E-mail Share Alternative Fuels Data Center: Propane Vans Keep Kansas City Transportation Company Rolling on Facebook Tweet about Alternative Fuels Data Center: Propane Vans Keep Kansas City Transportation Company Rolling on Twitter Bookmark Alternative Fuels Data Center: Propane Vans Keep Kansas City Transportation Company Rolling on Google Bookmark Alternative Fuels Data Center: Propane Vans Keep

  9. OSTIblog Articles in the James Van Allen Topic | OSTI, US Dept...

    Office of Scientific and Technical Information (OSTI)

    James Van Allen Topic James Van Allen - Space Pioneer by Kathy Chambers 10 Jun, 2016 in jamesvanallenwcaption.jpg James Van Allen's space instrumentation innovations and his... ...

  10. Alternative Fuels Data Center: Natural Gas Delivery Vans Support...

    Alternative Fuels and Advanced Vehicles Data Center

    Natural Gas Delivery Vans Support McShan Florist to someone by E-mail Share Alternative Fuels Data Center: Natural Gas Delivery Vans Support McShan Florist on Facebook Tweet about ...

  11. PARC Seminar Series featuring Rienk van Grondelle | Photosynthetic Antenna

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Research Center Rienk van Grondelle PARC Seminar Series featuring Rienk van Grondelle The Quantum Design of Photosynthesis October 4, 2016 - 11:00am Brauer Hall room 12 Click here to view Flyer

  12. Van Buren Light & Power Dist | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Van Buren Light & Power Dist Jump to: navigation, search Name: Van Buren Light & Power Dist Place: Maine Phone Number: (207) 868-3321 Website: www.cmpco.comSuppliersAndPart Outage...

  13. A new picture of the Van Allen Belts

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    A new picture of the Van Allen Belts A new picture of the Van Allen Belts A study conducted by Los Alamos and the New Mexico Consortium reveals that the shape of the Van Allen Belts is actually quite different than previously believed. January 21, 2016 van allen belts During geomagnetic storms, the empty region between the two belts can fill in completely with lower-energy electrons. Traditionally, scientists thought this slot region filled in only during the most extreme geomagnetic storms

  14. Van Allen probes pinpoint driver of speeding electrons

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Van Allen probes pinpoint driver of speeding electrons Van Allen probes pinpoint driver of speeding electrons Los Alamos researchers believe they have solved a lingering mystery about how electrons within Earth's radiation belt can suddenly become energetic enough to kill orbiting satellites. July 25, 2013 Artist's rendering of mechanism within Van Allen radiation belts An artist's rendering of a mechanism within the Van Allen radiation belts that can accelerate electrons to satellite-killing

  15. Peter Van Gemmeren | Argonne National Laboratory

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Van Gemmeren Software Engineer Ph.D., Physics from Johannes Gutenberg University Mainz in Germany 1998. Diploma (Masters), Physics from Universität Siegen in Germany 1995. Member of the High Energy Physic Computing Group developing core software for the ATLAS experiment at CERN. Provided design, development and deployment of robust functional software needed by researchers to conduct and analyze physics experiments, with particular emphasis on database (Oracle, MySQL, SciDB), Input/Output

  16. DER-CAM V3.10.5M

    Energy Science and Technology Software Center

    003010IBMPC04 Distributed Energy Resources Customer Adoption Model (DER-CAM), Investment & Planing Version 3.10.5.m

  17. R. Bruce van Dover > ProfessorMaterials Science and Engineering...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Topical Group on Magnetism and Its Applications, a unit of the American Physical Society. Research Prof. van Dover's research is currently focused on exploring the properties of...

  18. Van Wert County, Ohio: Energy Resources | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    County, Ohio Convoy, Ohio Delphos, Ohio Elgin, Ohio Middle Point, Ohio Ohio City, Ohio Scott, Ohio Van Wert, Ohio Venedocia, Ohio Willshire, Ohio Wren, Ohio Retrieved from "http:...

  19. Van Norman Residences Space Heating Low Temperature Geothermal...

    OpenEI (Open Energy Information) [EERE & EIA]

    Norman Residences Space Heating Low Temperature Geothermal Facility Jump to: navigation, search Name Van Norman Residences Space Heating Low Temperature Geothermal Facility...

  20. Van Andel Research Institute, Los Alamos National Laboratory...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Computational model to study lung cancer Van Andel Research Institute, Los Alamos National Laboratory to develop detailed computational model to study lung cancer Scientists are ...

  1. Van Allen probes pinpoint driver of speeding electrons

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Reeves, believe that electromagnetic waves within the Van Allen belts themselves can ... Right now, the team believes that electromagnetic radio waves somehow excite the electrons ...

  2. United Parcel Service Evaluates Hybrid Electric Delivery Vans...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... United Parcel Service Evaluates Hybrid Electric Delivery Vans Advanced Vehicle Testing This project is part of a series of evaluations performed by NREL's Fleet Test and Evaluation ...

  3. Mysterious electron stash found hidden among Van Allen belts

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Van Allen radiation belts Mysterious electron stash found hidden among Van Allen belts The belts are a pair of donut shaped zones of charged particles that surround Earth and occupy the inner region of our planet's Magnetosphere. March 1, 2013 This NASA rendering depicts Earth's Van Allen radiation belts and the path of the Van Allen Probe spacecraft, which were launched in August 2012. Data from the spacecraft have confirmed a never-before-seen phenomenon-a long-lived zone of high-energy

  4. United Parcel Service Evaluates Hybrid Electric Delivery Vans (Fact Sheet)

    SciTech Connect

    Not Available

    2010-02-01

    This fact sheet describes how the National Renewable Energy Laboratory's Fleet Test and Evaluation team evaluated the 12-month, in-service performance of six Class 4 hybrid electric delivery vans - fueled by regular diesel - and six comparable conventional diesel vans operated by the United Parcel Service.

  5. DOE - Office of Legacy Management -- John Van Range Co Div of...

    Office of Legacy Management (LM)

    John Van Range Co Div of Edwards Manufacturing - OH 40 FUSRAP Considered Sites Site: JOHN VAN RANGE CO., DIV. OF EDWARDS MANUFACTURING (OH.40 ) Eliminated from consideration under...

  6. April VanCamp Gil | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    April VanCamp Gil About Us April VanCamp Gil Team Leader, Environment Team 1 A Colorado native, Dr. April VanCamp Gil is happy to be home where she manages the historic Grand Junction, Colorado, Office, which traces its origins to World War II and the Manhattan Project. Her federal career with DOE began in 1991 when she worked as a geologist with the Yucca Mountain Project that was based in Las Vegas, Nevada. At the time of the project's cancellation, Dr. Gil was directing the License

  7. Magnetic structure and phase stability of the van der Waals bonded ferromagnet Fe3-xGeTe2

    DOE PAGES [OSTI]

    May, Andrew F.; Calder, Stuart A.; Cantoni, Claudia; Cao, Huibo; McGuire, Michael A.

    2016-01-08

    The magnetic structure and phase diagram of the layered ferromagnetic compound Fe3GeTe2 have been investigated by a combination of synthesis, x-ray and neutron diffraction, high-resolution microscopy, and magnetization measurements. Single crystals were synthesized by self-flux reactions, and single-crystal neutron diffraction finds ferromagnetic order with moments of 1.11(5)μB/Fe aligned along the c axis at 4 K. These flux-grown crystals have a lower Curie temperature Tc ≈ 150 K than crystals previously grown by vapor transport (Tc = 220 K). The difference is a reduced Fe content in the flux-grown crystals, as illustrated by the behavior observed in a series of polycrystallinemore » samples. As Fe content decreases, so do the Curie temperature, magnetic anisotropy, and net magnetization. Furthermore, Hall-effect and thermoelectric measurements on flux-grown crystals suggest that multiple carrier types contribute to electrical transport in Fe3–xGeTe2 and structurally similar Ni3–xGeTe2.« less

  8. james_van_allen_wcaption.jpg | OSTI, US Dept of Energy Office of Scientific

    Office of Scientific and Technical Information (OSTI)

    and Technical Information james_van_allen_wcaption.jpg

  9. Round 1 Emissions Results from Compressed Natural Gas Vans and...

    Alternative Fuels and Advanced Vehicles Data Center

    Round 1 Emissions Results from Compressed Natural Gas Vans and Gasoline Controls Operating in the U.S. Federal Fleet Kenneth J. Kelly, Brent K. Bailey, and Timothy C. Coburn ...

  10. Graded Interface Models for more accurate Determination of van...

    Office of Scientific and Technical Information (OSTI)

    length scale property variations. Authors: van Benthem, Klaus 1 ; Tan, Guolong 2 ; French, Roger H 3 ; DeNoyer, Linda K 4 ; Podgornik, Rudolf 5 ; Parsegian, V Adrian 5...

  11. Bakery Switches to Propane Vans | Argonne National Laboratory

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Bakery Switches to Propane Vans By Jo Napolitano * April 21, 2016 Tweet EmailPrint A switch to propane from diesel by a major Midwest bakery fleet showed promising results, ...

  12. A P van den Berg | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    to: navigation, search Name: A. P. van den Berg Place: Heerenveen, Netherlands Zip: P.O. Box 68, 8440 AB Sector: Geothermal energy, Solar Product: Designs and installs soil...

  13. Isotopic Analysis At Separation Creek Area (Van Soest, Et Al...

    OpenEI (Open Energy Information) [EERE & EIA]

    Usefulness useful DOE-funding Unknown References M. C. van Soest, B. M. Kennedy, W. C. Evans, R. H. Mariner (2002) Mantle Helium And Carbon Isotopes In Separation Creek...

  14. Van Andel Research Institute, Los Alamos National Laboratory to develop

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    detailed computational model to study lung cancer Computational model to study lung cancer Van Andel Research Institute, Los Alamos National Laboratory to develop detailed computational model to study lung cancer Scientists are developing a new tool to better study one of the deadliest types of lung cancer. September 14, 2015 Even the most carefully crafted science projects starts with a rough brainstorm session. This whiteboard is from an early Los Alamos National Laboratory and Van Andel

  15. Study finds surprising variability in shape of Van Allen Belts

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Study finds surprising variability in shape of Van Allen Belts Study finds surprising variability in shape of Van Allen Belts Understanding the shape and size of the belts, which shrink and swell in response to magnetic storms coming from the sun, is crucial for protecting our technology in space. February 23, 2016 1. The traditional idea of the radiation belts includes a larger, more dynamic outer belt and a smaller, more stable inner belt with an empty slot region separating the two. However,

  16. OSTIblog Articles in the James Van Allen Topic | OSTI, US Dept of Energy

    Office of Scientific and Technical Information (OSTI)

    Office of Scientific and Technical Information James Van Allen Topic James Van Allen - Space Pioneer by Kathy Chambers 10 Jun, 2016 in james_van_allen_wcaption.jpg James Van Allen's space instrumentation innovations and his advocacy for Earth satellite planetary missions ensured his place among the early leaders of space exploration. After World War II, Van Allen begin his atmospheric research at the Johns Hopkins University Applied Physics Laboratory and Brookhaven National Laboratory. He

  17. 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    DER for Federal Facilities EPA CHP Partnership Meeting, October 2002 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal Facilities EPA CHP Partnership Meeting, ...

  18. Evaluation of Distribution Analysis Software for DER Applications

    SciTech Connect

    Staunton, RH

    2003-01-23

    The term ''Distributed energy resources'' or DER refers to a variety of compact, mostly self-contained power-generating technologies that can be combined with energy management and storage systems and used to improve the operation of the electricity distribution system, whether or not those technologies are connected to an electricity grid. Implementing DER can be as simple as installing a small electric generator to provide backup power at an electricity consumer's site. Or it can be a more complex system, highly integrated with the electricity grid and consisting of electricity generation, energy storage, and power management systems. DER devices provide opportunities for greater local control of electricity delivery and consumption. They also enable more efficient utilization of waste heat in combined cooling, heating and power (CHP) applications--boosting efficiency and lowering emissions. CHP systems can provide electricity, heat and hot water for industrial processes, space heating and cooling, refrigeration, and humidity control to improve indoor air quality. DER technologies are playing an increasingly important role in the nation's energy portfolio. They can be used to meet base load power, peaking power, backup power, remote power, power quality, as well as cooling and heating needs. DER systems, ranging in size and capacity from a few kilowatts up to 50 MW, can include a number of technologies (e.g., supply-side and demand-side) that can be located at or near the location where the energy is used. Information pertaining to DER technologies, application solutions, successful installations, etc., can be found at the U.S. Department of Energy's DER Internet site [1]. Market forces in the restructured electricity markets are making DER, both more common and more active in the distribution systems throughout the US [2]. If DER devices can be made even more competitive with central generation sources this trend will become unstoppable. In response, energy

  19. Twelve-Month Evaluation of UPS Diesel Hybrid Electric Delivery Vans

    SciTech Connect

    Lammert, M.

    2009-12-01

    Results of an NREL study of a parallel hybrid electric-diesel propulsion system in United Parcel Service-operated delivery vans show that the hybrids had higher fuel economy than standard diesel vans.

  20. NREL Study: Hybrid Delivery Vans Show Nearly 20 Percent Higher Fuel Economy

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    - News Releases | NREL Study: Hybrid Delivery Vans Show Nearly 20 Percent Higher Fuel Economy September 28, 2012 The U.S. Department of Energy's (DOE)'s National Renewable Energy Laboratory (NREL) recently completed a performance evaluation report that showed significant fuel economy benefits of hybrid electric delivery vans compared to similar conventional vans. "During the on-road portion of our study, the hybrid vans demonstrated a 13 to 20 percent higher fuel economy than the

  1. Research at the BNL Tandem Van de Graaff Facility, 1980

    SciTech Connect

    Not Available

    1981-03-01

    Research programs at the Brookhaven Van de Graaff accelerators are summarized. Major accomplishments of the laboratory are discussed including quasielastic reactions, high-spin spectroscopy, yrast spectra, fusion reactions, and atomic physics. The outside user program at the Laboratory is discussed. Research proposed for 1981 is outlined. (GHT)

  2. Advanced Communication and Control Solutions of Distributed Energy Resources (DER)

    SciTech Connect

    Asgeirsson, Haukur; Seguin, Richard; Sherding, Cameron; de Bruet, Andre, G.; Broadwater, Robert; Dilek, Murat

    2007-01-10

    This report covers work performed in Phase II of a two phase project whose objective was to demonstrate the aggregation of multiple Distributed Energy Resources (DERs) and to offer them into the energy market. The Phase I work (DE-FC36-03CH11161) created an integrated, but distributed, system and procedures to monitor and control multiple DERs from numerous manufacturers connected to the electric distribution system. Procedures were created which protect the distribution network and personnel that may be working on the network. Using the web as the communication medium for control and monitoring of the DERs, the integration of information and security was accomplished through the use of industry standard protocols such as secure SSL,VPN and ICCP. The primary objective of Phase II was to develop the procedures for marketing the power of the Phase I aggregated DERs in the energy market, increase the number of DER units, and implement the marketing procedures (interface with ISOs) for the DER generated power. The team partnered with the Midwest Independent System Operator (MISO), the local ISO, to address the energy market and demonstrate the economic dispatch of DERs in response to market signals. The selection of standards-based communication technologies offers the ability of the system to be deployed and integrated with other utilities’ resources. With the use of a data historian technology to facilitate the aggregation, the developed algorithms and procedures can be verified, audited, and modified. The team has demonstrated monitoring and control of multiple DERs as outlined in phase I report including procedures to perform these operations in a secure and safe manner. In Phase II, additional DER units were added. We also expanded on our phase I work to enhance communication security and to develop the market model of having DERs, both customer and utility owned, participate in the energy market. We are proposing a two-part DER energy market model--a utility

  3. Punam Thakur*, Russell Hardy*, Roger Nelson** and Abraham Van Luik**

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    19, 2015, Phoenix, Arizona, USA 1 The Role of Independent Monitoring in Maintaining Community Support through a Radiological Incident -A WIPP Case Study - 15107 Punam Thakur*, Russell Hardy*, Roger Nelson** and Abraham Van Luik** *Carlsbad Environmental Monitoring & Research Center, 1400 University Drive, Carlsbad, NM 88220, USA pthakur@cemrc.org ** US Department of Energy, Carlsbad Field Office, 4021 S. National Parks Highway, Carlsbad, NM 88220, USA ABSTRACT The Waste Isolation Pilot

  4. Mid infrared observations of Van Maanen 2: no substellar companion.

    SciTech Connect

    Farihi, J; Becklin, E; Macintosh, B

    2004-11-03

    The results of a comprehensive infrared imaging search for the putative 0.06 M{sub {circle_dot}} astrometric companion to the 4.4 pc white dwarf van Mannen 2 are reported. Adaptive optics images acquired at 3.8 {micro}m reveal a diffraction limited core of 0.09 inch and no direct evidence of a secondary. Models predict that at 5 Gyr, a 50 M{sub J} brown dwarf would be only 1 magnitude fainter than van Maanen 2 at this wavelength and the astrometric analysis suggested a separation of 0.2 inch. In the case of a chance alignment along the line of sight, a 0.4 mag excess should be measured. An independent photometric observation at the same wavelength reveals no excess. In addition, there exist published ISO observations of van Maanen 2 at 6.8 {micro}m and 15.0 {micro}m which are consistent with photospheric flux of a 6750 K white dwarf. If recent brown dwarf models are correct, there is no substellar companion with T{sub eff} {approx}> 500 K.

  5. NREL Evaluates UPS Hybrid-Electric Van Performance - News Releases | NREL

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    NREL Evaluates UPS Hybrid-Electric Van Performance New trucks deliver more than 28% fuel savings December 22, 2009 The U.S. Department of Energy's (DOE) National Renewable Energy Laboratory (NREL) has collected and analyzed fuel economy, maintenance and other vehicle performance data from UPS's first generation hybrid diesel step delivery vans powered by an Eaton Corp. electric hybrid propulsion system. The diesel hybrid delivery vans improved the on-road fuel economy by 28.9 percent resulting

  6. Ms Van T Nguyen | U.S. DOE Office of Science (SC)

    Office of Science (SC)

    Van T Nguyen Scientific User Facilities (SUF) Division SUF Home About Staff Dr. James B. Murphy What's New User Facilities Projects Accelerator & Detector Research Science Highlights Principal Investigators' Meetings BES Home Staff Ms. Van T Nguyen Print Text Size: A A A FeedbackShare Page Van T. Nguyen Program Manager Facility Coordination, Metrics, and Assessment Office of Basic Energy Sciences SC-22.3/Germantown Building U.S. Department of Energy 1000 Independence Avenue, SW Washington,

  7. Project Overview: United Parcel Service's Second-Generation Hybrid-Electric Delivery Vans (Fact Sheet)

    SciTech Connect

    Not Available

    2011-11-01

    This fact sheet describes UPS second generation hybrid-electric delivery vehicles as compared to conventional delivery vehicles. Medium-duty commercial vehicles such as moving trucks, beverage-delivery trucks, and package-delivery vans consume almost 2,000 gal of fuel per year on average. United Parcel Service (UPS) operates hybrid-electric package-delivery vans to reduce the fuel use and emissions of its fleet. In 2008, the National Renewable Energy Laboratory's (NREL's) Fleet Test and Evaluation Team evaluated the first generation of UPS' hybrid delivery vans. These hybrid vans demonstrated 29%-37% higher fuel economy than comparable conventional diesel vans, which contributed to UPS' decision to add second-generation hybrid vans to its fleet. The Fleet Test and Evaluation Team is now evaluating the 18-month, in-service performance of 11 second-generation hybrid vans and 11 comparable conventional diesel vans operated by UPS in Minneapolis, Minnesota. The evaluation also includes testing fuel economy and emissions at NREL's Renewable Fuels and Lubricants (ReFUEL) Laboratory and comparing diesel particulate filter (DPF) regeneration. In addition, a followup evaluation of UPS' first-generation hybrid vans will show how those vehicles performed over three years of operation. One goal of this project is to provide a consistent comparison of fuel economy and operating costs between the second-generation hybrid vans and comparable conventional vans. Additional goals include quantifying the effects of hybridization on DPF regeneration and helping UPS select delivery routes for its hybrid vans that maximize the benefits of hybrid technology. This document introduces the UPS second-generation hybrid evaluation project. Final results will be available in mid-2012.

  8. Interim Project Results: United Parcel Service's Second-Generation Hybrid-Electric Delivery Vans (Fact Sheet)

    SciTech Connect

    Not Available

    2012-01-01

    This fact sheet describes the performance evaluation of United Parcel Service's second-generation hybrid-electric delivery vans. The Fleet Test and Evaluation Team at the National Renewable Energy Laboratory (NREL) is evaluating the 18-month, in-service performance of 11 of these vans along with 11 comparable conventional diesel vans operating in Minneapolis, Minnesota. As a complement to the field study, the team recently completed fuel economy and emissions testing at NREL's Renewable Fuels and Lubricants (ReFUEL) laboratory.

  9. Ben Van Dusen | U.S. DOE Office of Science (SC)

    Office of Science (SC)

    Ben Van Dusen Albert Einstein Distinguished Educator Fellowship (AEF) Program Einstein Fellowship Home Eligibility Benefits Obligations How to Apply Key Dates Frequently Asked Questions Fellows Central Current Fellows Alumni Fellows Official AEF Logos Contact WDTS Home Alumni Fellows Ben Van Dusen Print Text Size: A A A FeedbackShare Page Fellowship Placement: National Science Foundation Cohort: 2009-2010 Prior to his time as an Einstein Fellow, Dr. Ben Van Dusen was a high school teacher for 5

  10. Abigail Van Wassen > Graduate Student - Abruña Group > Researchers,

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Postdocs & Graduates > The Energy Materials Center at Cornell Abigail Van Wassen Graduate Student - Abruña Group arv45@cornell.edu

  11. Van Geet Off-Grid Home: An Integrated Approach to Energy Savings

    SciTech Connect

    2004-08-01

    The Van Geet home near Denver, Colorado, exemplifies the effectiveness of coupling energy conservation measures with renewable energy utilization in a modern residence.

  12. A background correction algorithm for Van Allen Probes MagEIS...

    Office of Scientific and Technical Information (OSTI)

    Title: A background correction algorithm for Van Allen Probes MagEIS electron flux measurements We describe an automated computer algorithm designed to remove background ...

  13. MiniBooNE Antineutrino Data Van Nguyen Columbia University

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Moriond EW 2008 Coherent NC π 0 Production in the MiniBooNE Antineutrino Data Van Nguyen Columbia University for the MiniBooNE collaboration Moriond EW 2008 2 Moriond EW 2008 At low energy, NC π 0 's can be created through resonant and coherent production:  Resonant NC π 0 production:  Coherent NC π 0 production: (Signature: π 0 which is highly forward-going) NC π 0 Production 3 Moriond EW 2008 Why study coherent NC π 0 production? ➔ NC π 0 events are the dominant bgd to osc

  14. Micro-Bubble Experiments at the Van de Graaff Accelerator

    SciTech Connect

    Sun, Z. J.; Wardle, Kent E.; Quigley, K. J.; Gromov, Roman; Youker, A. J.; Makarashvili, Vakhtang; Bailey, James; Stepinski, D. C.; Chemerisov, S. D.; Vandegrift, G. F.

    2015-02-01

    In order to test and verify the experimental designs at the linear accelerator (LINAC), several micro-scale bubble ("micro-bubble") experiments were conducted with the 3-MeV Van de Graaff (VDG) electron accelerator. The experimental setups included a square quartz tube, sodium bisulfate solution with different concentrations, cooling coils, gas chromatography (GC) system, raster magnets, and two high-resolution cameras that were controlled by a LabVIEW program. Different beam currents were applied in the VDG irradiation. Bubble generation (radiolysis), thermal expansion, thermal convection, and radiation damage were observed in the experiments. Photographs, videos, and gas formation (O2 + H2) data were collected. The micro-bubble experiments at VDG indicate that the design of the full-scale bubble experiments at the LINAC is reasonable.

  15. Laboratory tests of IEC DER object models for grid applications.

    SciTech Connect

    Blevins, John D.; Menicucci, David F.; Byrd, Thomas, Jr.; Gonzalez, Sigifredo; Ginn, Jerry W.; Ortiz-Moyet, Juan

    2007-02-01

    This report describes a Cooperative Research and Development Agreement (CRADA) between Salt River Project Agricultural Improvement and Power District (SRP) and Sandia National Laboratories to jointly develop advanced methods of controlling distributed energy resources (DERs) that may be located within SRP distribution systems. The controls must provide a standardized interface to allow plug-and-play capability and should allow utilities to take advantage of advanced capabilities of DERs to provide a value beyond offsetting load power. To do this, Sandia and SRP field-tested the IEC 61850-7-420 DER object model (OM) in a grid environment, with the goal of validating whether the model is robust enough to be used in common utility applications. The diesel generator OM tested was successfully used to accomplish basic genset control and monitoring. However, as presently constituted it does not enable plug-and-play functionality. Suggestions are made of aspects of the standard that need further development and testing. These problems are far from insurmountable and do not imply anything fundamentally unsound or unworkable in the standard.

  16. Tuning the electronic structure of monolayer graphene/ Mo S 2...

    Office of Scientific and Technical Information (OSTI)

    Tuning the electronic structure of monolayer graphene Mo S 2 van der Waals ... Title: Tuning the electronic structure of monolayer graphene Mo S 2 van der Waals ...

  17. Thirty-Six Month Evaluation of UPS Diesel Hybrid-Electric Delivery Vans

    SciTech Connect

    Lammert, M.; Walkowicz, K.

    2012-03-01

    This evaluation compared six hybrids and six standard diesels in UPS facilities in Phoenix, Arizona. Dispatch and maintenance practices are the same at both facilities. GPS logging, fueling, and maintenance records are used to evaluate the performance of these step delivery vans. The hybrids' average monthly mileage rate was 18% less than the diesel vans. The hybrids consistently were driven a fewer number of miles throughout the evaluation period. The hybrids idled more and operating at slower speeds than the diesels, and the diesels spent slightly more time operating at greater speeds, accounting for much of the hybrids fewer monthly miles. The average fuel economy for the hybrid vans is 13.0 mpg, 23% greater than the diesel vans 10.6 mpg. Total hybrid maintenance cost/mile of $0.141 was 9% more than the $0.130 for the diesel vans. Propulsion-related maintenance cost/mile of $0.037 for the hybrid vans was 25% more than the $0.029 for the diesel vans. Neither difference was found to be statistically significant. The hybrid group had a cumulative average of 96.3% uptime, less than the diesel group's 99.0% uptime. The hybrids experienced troubleshooting and recalibration issues related to prototype components that were primarily responsible for the lower uptime figures.

  18. Atomic radii for atoms with the 6s shell outermost: The effective atomic radius and the van der Waals radius from {sub 55}Cs to {sub 80}Hg

    SciTech Connect

    Tatewaki, Hiroshi; Hatano, Yasuyo; Noro, Takeshi; Yamamoto, Shigeyoshi

    2015-06-15

    We consider, for atoms from {sub 55}Cs to {sub 80}Hg, the effective atomic radius (r{sub ear}), which is defined as the distance from the nucleus at which the magnitude of the electric field is equal to that in He at one half of the equilibrium bond length of He{sub 2}. The values of r{sub ear} are about 50% larger than the mean radius of the outermost occupied orbital of 6s, . The value of r{sub ear} decreases from {sub 55}Cs to {sub 56}Ba and undergoes increases and decreases with rising nuclear charge from {sub 57}La to {sub 70}Y b. In fact r{sub ear} is understood as comprising two interlaced sequences; one consists of {sub 57}La, {sub 58}Ce, and {sub 64}Gd, which have electronic configuration (4f{sup n−1})(5d{sup 1})(6s{sup 2}), and the remaining atoms have configuration (4f{sup n})(6s{sup 2}). The sphere defined by r{sub ear} contains 85%–90% of the 6s electrons. From {sub 71}Lu to {sub 80}Hg the radius r{sub ear} also involves two sequences, corresponding to the two configurations 5d{sup n+1}6s{sup 1} and 5d{sup n}6s{sup 2}. The radius r{sub ear} according to the present methodology is considerably larger than r{sub vdW} obtained by other investigators, some of who have found values of r{sub vdW} close to .

  19. van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

    DOE PAGES [OSTI]

    Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

    2016-04-13

    Interactions between CH4, COOH, NH3, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C6/r6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukuimore » functions.« less

  20. PROJECT PROFILE: CyDER: A Cyber Physical Co-simulation Platform...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Innovation Through the web interface of CyDER, the PV application interconnection analysis will be streamlined and automated, and interconnection approval times and cost will be ...

  1. Natural Gas Vans To Help Clear the Air In Metro Denver

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Natural Gas Vans To Help Clear the Air In Metro Denver For more information contact: e:mail: Public Affairs Golden, Colo., May 13, 1999 A first-of-its-kind test of natural gas ...

  2. FIA-14-0029- In the Matter of Richard van Dijk

    Office of Energy Efficiency and Renewable Energy (EERE)

    On June 5, 2014, the Department of Energy’s (DOE) Office of Hearings and Appeals (OHA) denied a Freedom of Information Act Appeal (FOIA) filed by Richard van Dijk (Appellant) of a determination...

  3. India-Making Energy Efficiency Real (MEER) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Energy Efficiency Cooperation (IPEEC) Sector Energy Focus Area Renewable Energy, People and Policy Topics Adaptation, Co-benefits assessment, - Energy Access,...

  4. Brazil-Making Energy Efficiency Real (MEER) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Energy Efficiency Cooperation (IPEEC) Sector Energy Focus Area Renewable Energy, People and Policy Topics Adaptation, Co-benefits assessment, - Energy Access,...

  5. Mexico-Making Energy Efficiency Real (MEER) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Energy Efficiency Cooperation (IPEEC) Sector Energy Focus Area Renewable Energy, People and Policy Topics Adaptation, Co-benefits assessment, - Energy Access,...

  6. Russia-Making Energy Efficiency Real (MEER) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Energy Efficiency Cooperation (IPEEC) Sector Energy Focus Area Renewable Energy, People and Policy Topics Adaptation, Co-benefits assessment, - Energy Access,...

  7. China-Making Energy Efficiency Real (MEER) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Energy Efficiency Cooperation (IPEEC) Sector Energy Focus Area Renewable Energy, People and Policy Topics Adaptation, Co-benefits assessment, - Energy Access,...

  8. Structural and functional adaptation of vancomycin resistance VanT serine racemases

    DOE PAGES [OSTI]

    Meziane-Cherif, Djalal; Stogios, Peter J.; Evdokimova, Elena; Egorova, Olga; Savchenko, Alexei; Courvalin, Patrice

    2015-08-11

    Vancomycin resistance in Gram-positive bacteria results from the replacement of the D-alanyl–D-alanine target of peptidoglycan precursors with D-alanyl–D-lactate or D-alanyl–D-serine (D-Ala-D-Ser), to which vancomycin has low binding affinity. VanT is one of the proteins required for the production of D-Ala-D-Ser-terminating precursors by converting L-Ser to D-Ser. VanT is composed of two domains, an N-terminal membrane-bound domain, likely involved in L-Ser uptake, and a C-terminal cytoplasmic catalytic domain which is related to bacterial alanine racemases. To gain insight into the molecular function of VanT, the crystal structure of the catalytic domain of VanTG from VanG-type resistant Enterococcus faecalis BM4518 wasmore » determined. The structure showed significant similarity to type III pyridoxal 5'-phosphate (PLP)-dependent alanine racemases, which are essential for peptidoglycan synthesis. Comparative structural analysis between VanTG and alanine racemases as well as site-directed mutagenesis identified three specific active site positions centered around Asn696 which are responsible for theL-amino acid specificity. This analysis also suggested that VanT racemases evolved from regular alanine racemases by acquiring additional selectivity toward serine while preserving that for alanine. The 4-fold-lower relative catalytic efficiency of VanTG against L-Ser versus L-Ala implied that this enzyme relies on its membrane-bound domain for L-Ser transport to increase the overall rate of D-Ser production. These findings illustrate how vancomycin pressure selected for molecular adaptation of a housekeeping enzyme to a bifunctional enzyme to allow for peptidoglycan remodeling, a strategy increasingly observed in antibiotic-resistant bacteria.« less

  9. Structural and functional adaptation of vancomycin resistance VanT serine racemases

    SciTech Connect

    Meziane-Cherif, Djalal; Stogios, Peter J.; Evdokimova, Elena; Egorova, Olga; Savchenko, Alexei; Courvalin, Patrice

    2015-08-11

    Vancomycin resistance in Gram-positive bacteria results from the replacement of the D-alanyl–D-alanine target of peptidoglycan precursors with D-alanyl–D-lactate or D-alanyl–D-serine (D-Ala-D-Ser), to which vancomycin has low binding affinity. VanT is one of the proteins required for the production of D-Ala-D-Ser-terminating precursors by converting L-Ser to D-Ser. VanT is composed of two domains, an N-terminal membrane-bound domain, likely involved in L-Ser uptake, and a C-terminal cytoplasmic catalytic domain which is related to bacterial alanine racemases. To gain insight into the molecular function of VanT, the crystal structure of the catalytic domain of VanTG from VanG-type resistant Enterococcus faecalis BM4518 was determined. The structure showed significant similarity to type III pyridoxal 5'-phosphate (PLP)-dependent alanine racemases, which are essential for peptidoglycan synthesis. Comparative structural analysis between VanTG and alanine racemases as well as site-directed mutagenesis identified three specific active site positions centered around Asn696 which are responsible for theL-amino acid specificity. This analysis also suggested that VanT racemases evolved from regular alanine racemases by acquiring additional selectivity toward serine while preserving that for alanine. The 4-fold-lower relative catalytic efficiency of VanTG against L-Ser versus L-Ala implied that this enzyme relies on its membrane-bound domain for L-Ser transport to increase the overall rate of D-Ser production. These findings illustrate how vancomycin pressure selected for molecular adaptation of a housekeeping enzyme to a bifunctional enzyme to allow for peptidoglycan remodeling, a strategy increasingly observed in antibiotic-resistant bacteria.

  10. Energy Lab to Evaluate Performance of UPS Hybrid-Electric Vans - News

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Releases | NREL Energy Lab to Evaluate Performance of UPS Hybrid-Electric Vans New delivery trucks expected to save fuel, reduce harmful emissions August 23, 2007 The U.S. Department of Energy's (DOE) National Renewable Energy Laboratory (NREL) is collecting and analyzing maintenance, fuel economy and other vehicle performance data from 50 UPS hybrid diesel step delivery vans powered by an Eaton Corp. electric hybrid propulsion system. Funded by the DOE's Advanced Vehicle Testing Activity

  11. Comments by Julie Crenshaw Van Fleet on DOE/SEA-04, Special Environmental

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Analysis: For Actions Taken Under U.S. Department of Energy Emergency Orders Regarding Operation of the Potomac River Generating Station in Alexandria, Virginia, November 2006 | Department of Energy Julie Crenshaw Van Fleet on DOE/SEA-04, Special Environmental Analysis: For Actions Taken Under U.S. Department of Energy Emergency Orders Regarding Operation of the Potomac River Generating Station in Alexandria, Virginia, November 2006 Comments by Julie Crenshaw Van Fleet on DOE/SEA-04, Special

  12. Flexible DER Utility Interface System: Final Report, September 2004--May 2006

    SciTech Connect

    Lynch, J.; John, V.; Danial, S. M.; Benedict, E.; Vihinen, I.; Kroposki, B.; Pink, C.

    2006-08-01

    In an effort to accelerate deployment of Distributed Energy Resources (DER) such as wind, solar, and conventional backup generators to our nation's electrical grid, Northern Power Systems (NPS), the California Energy Commission (CEC), and the National Renewable Energy Laboratory (NREL) collaborated to create a prototype universal interconnect device called the DER Switch.

  13. Cefic seeks energy liberalization, expects positive 1996

    SciTech Connect

    Alperowicz, N.

    1996-06-26

    At the recent general assembly of the European Chemical Industry Council (Cefic) in Amsterdam, president Simon de Bree urged the Council of Energy Minsters of the European Union to help boost the competitive position of the European chemical industry and other manufacturing industries. {open_quotes}The European Commission has the power to do something and could enforce electricity liberalization,{close_quotes} says Rudy van der Meer, chairman of the Dutch chemical industry association and board member of Akzo Nobel. Addressing the subject of competitiveness of the European chemical industry, de Bree, who is chairman of DSM, called for an extension of the European pipeline network, especially with multiproduct carriers. {open_quotes}These enable producers to exchange raw materials and semifinished goods on a large scale ... and strengthen [the industry`s] worldwide competitiveness.{close_quotes}

  14. Optimizing Distributed Energy Resources and building retrofits with the strategic DER-CAModel

    DOE PAGES [OSTI]

    Stadler, M.; Groissböck, M.; Cardoso, G.; Marnay, C.

    2014-08-05

    The pressuring need to reduce the import of fossil fuels as well as the need to dramatically reduce CO2 emissions in Europe motivated the European Commission (EC) to implement several regulations directed to building owners. Most of these regulations focus on increasing the number of energy efficient buildings, both new and retrofitted, since retrofits play an important role in energy efficiency. Overall, this initiative results from the realization that buildings will have a significant impact in fulfilling the 20/20/20-goals of reducing the greenhouse gas emissions by 20%, increasing energy efficiency by 20%, and increasing the share of renewables to 20%,more » all by 2020. The Distributed Energy Resources Customer Adoption Model (DER-CAM) is an optimization tool used to support DER investment decisions, typically by minimizing total annual costs or CO2 emissions while providing energy services to a given building or microgrid site. This document shows enhancements made to DER-CAM to consider building retrofit measures along with DER investment options. Specifically, building shell improvement options have been added to DER-CAM as alternative or complementary options to investments in other DER such as PV, solar thermal, combined heat and power, or energy storage. The extension of the mathematical formulation required by the new features introduced in DER-CAM is presented and the resulting model is demonstrated at an Austrian Campus building by comparing DER-CAM results with and without building shell improvement options. Strategic investment results are presented and compared to the observed investment decision at the test site. Results obtained considering building shell improvement options suggest an optimal weighted average U value of about 0.53 W/(m2K) for the test site. This result is approximately 25% higher than what is currently observed in the building, suggesting that the retrofits made in 2002 were not optimal. Furthermore, the results obtained with

  15. Optimizing Distributed Energy Resources and building retrofits with the strategic DER-CAModel

    SciTech Connect

    Stadler, M.; Groissböck, M.; Cardoso, G.; Marnay, C.

    2014-08-05

    The pressuring need to reduce the import of fossil fuels as well as the need to dramatically reduce CO2 emissions in Europe motivated the European Commission (EC) to implement several regulations directed to building owners. Most of these regulations focus on increasing the number of energy efficient buildings, both new and retrofitted, since retrofits play an important role in energy efficiency. Overall, this initiative results from the realization that buildings will have a significant impact in fulfilling the 20/20/20-goals of reducing the greenhouse gas emissions by 20%, increasing energy efficiency by 20%, and increasing the share of renewables to 20%, all by 2020. The Distributed Energy Resources Customer Adoption Model (DER-CAM) is an optimization tool used to support DER investment decisions, typically by minimizing total annual costs or CO2 emissions while providing energy services to a given building or microgrid site. This document shows enhancements made to DER-CAM to consider building retrofit measures along with DER investment options. Specifically, building shell improvement options have been added to DER-CAM as alternative or complementary options to investments in other DER such as PV, solar thermal, combined heat and power, or energy storage. The extension of the mathematical formulation required by the new features introduced in DER-CAM is presented and the resulting model is demonstrated at an Austrian Campus building by comparing DER-CAM results with and without building shell improvement options. Strategic investment results are presented and compared to the observed investment decision at the test site. Results obtained considering building shell improvement options suggest an optimal weighted average U value of about 0.53 W/(m2K) for the test site. This result is approximately 25% higher than what is currently observed in the building, suggesting that the retrofits made in 2002 were not optimal. Furthermore

  16. 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal Facilities

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    EPA CHP Partnership Meeting, October 2002 | Department of Energy 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal Facilities EPA CHP Partnership Meeting, October 2002 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal Facilities EPA CHP Partnership Meeting, October 2002 This is an announcement of the 3rd Annual National CHP Roadmap Workshop which was held in conjunction with the CHP and Distributed Energy Resources for Federal Facilities Workshop, October 23-25,

  17. Comparison of Different Load Road Implementation Strategies on Fuel Economy of USPS Step Vans

    Energy.gov [DOE]

    An alternative form of measuring road loads, instead of using a chassis dynamometer and a method described in 40 CFR section 86.1229-85, was conducted on on-road coastdowns, and regression analysis was used to determine the characteristics of the two U.S. Postal Service step vans, one of which was a hybrid model

  18. Ford Van Dyke: Compressed Air Management Program Leads to Improvements that Reduce Energy Consumption at an Automotive Transmission Plant

    SciTech Connect

    2010-06-25

    Staff at the Ford Van Dyke Transmission Plant in Sterling Heights, Michigan, have increased the efficiency of the plant’s compressed air system to enhance its performance while saving energy and improving production.

  19. Eighteen-Month Final Evaluation of UPS Second Generation Diesel Hybrid Electric Delivery Vans

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Eighteen-Month Final Evaluation of UPS Second Generation Diesel Hybrid-Electric Delivery Vans M. Lammert and K. Walkowicz National Renewable Energy Laboratory Technical Report NREL/TP-5400-55658 September 2012 NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. National Renewable Energy Laboratory 15013 Denver West Parkway Golden, Colorado 80401 303-275-3000 * www.nrel.gov

  20. A polynomial approach to the van Everdingen-Hurst dimensionless variables for water encroachment

    SciTech Connect

    Klins, M.A.; Bouchard, A.J.; Cable, C.L.

    1988-02-01

    Traditional water-influx calculations rely on accurate values of the van Everdingen and Hurst dimensionless variables rho/sub D/ and q/sub D/. The authors presented six sets of simple polynomials that provide a fast, simple method to determine rho/sub D/, rho/sub D'/, and q/sub D/ for finite or infinite radial aquifers. The results yield values as accurate as the original tables and are up to 15 times more efficient.

  1. Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes

    DOE PAGES [OSTI]

    Sarno-Smith, Lois K.; Larsen, Brian A.; Skoug, Ruth M.; Liemohn, Michael W.; Breneman, Aaron; Wygant, John R.; Thomsen, Michelle F.

    2016-02-27

    Using the Helium Oxygen Proton Electron (HOPE) and Electric Field and Waves (EFW) instruments from the Van Allen Probes, we explored the relationship between electron energy fluxes in the eV and keV ranges and spacecraft surface charging. We present statistical results on spacecraft charging within geosynchronous orbit by L and MLT. An algorithm to extract the H+ charging line in the HOPE instrument data was developed to better explore intense charging events. Also, this study explored how spacecraft potential relates to electron number density, electron pressure, electron temperature, thermal electron current, and low-energy ion density between 1 and 210 eV.more » It is demonstrated that it is imperative to use both EFW potential measurements and the HOPE instrument ion charging line for examining times of extreme spacecraft charging of the Van Allen Probes. The results of this study show that elevated electron energy fluxes and high-electron pressures are present during times of spacecraft charging but these same conditions may also occur during noncharging times. Furthermore, we also show noneclipse significant negative charging events on the Van Allen Probes.« less

  2. Eighteen-Month Final Evaluation of UPS Second Generation Diesel Hybrid-Electric Delivery Vans

    SciTech Connect

    Lammert, M.; Walkowicz, K.

    2012-09-01

    A parallel hybrid-electric diesel delivery van propulsion system was evaluated at a UPS facility in Minneapolis using on-vehicle data logging, fueling, and maintenance records. Route and drive cycle analysis showed different duty cycles for hybrid vs. conventional delivery vans; routes were switched between the study groups to provide a valid comparison. The hybrids demonstrated greater advantage on the more urban routes; the initial conventional vans' routes had less dense delivery zones. The fuel economy of the hybrids on the original conventional group?s routes was 10.4 mpg vs. 9.2 mpg for the conventional group on those routes a year earlier. The hybrid group's fuel economy on the original hybrid route assignments was 9.4 mpg vs. 7.9 mpg for the conventional group on those routes a year later. There was no statistically significant difference in total maintenance cost per mile or for the vehicle total cost of operation per mile. Propulsion-related maintenance cost per mile was 77% higher for the hybrids, but only 52% more on a cost-per-delivery-day basis. Laboratory dynamometer testing demonstrated 13%-36% hybrid fuel economy improvement, depending on duty cycle, and up to a 45% improvement in ton-mi/gal. NOx emissions increased 21%-49% for the hybrids in laboratory testing.

  3. Connecting Distributed Energy Resources to the Grid: Their Benefits to the DER Owner etc.

    SciTech Connect

    Poore, WP

    2003-07-09

    The vision of the Distributed Energy Research Program (DER) program of the U.S. Department of Energy (DOE) is that the United States will have the cleanest and most efficient and reliable energy system in the world by maximizing the use of affordable distributed energy resources. Electricity consumers will be able to choose from a diverse number of efficient, cost-effective, and environmentally friendly distributed energy options and easily connect them into the nation's energy infrastructure while providing benefits to their owners and other stakeholders. The long-term goal of this vision is that DER will achieve a 20% share of new electric capacity additions in the United States by 2010, thereby helping to make the nation's electric power generation and delivery system more efficient, reliable, secure, clean, economical, and diverse in terms of fuel use (oil, natural gas, solar, hydroelectric, etc.) and prime mover resource (solar, wind, gas turbines, etc.). Near- and mid-term goals are to develop new technologies for implementing and operating DER and address barriers associated with DER usage and then to reduce costs and emissions and improve the efficiency and reliability of DER. Numerous strategies for meeting these goals have been developed into a research, development, and demonstration (RD&D) program that supports generation and delivery systems architecture, including modeling and simulation tools. The benefits associated with DER installations are often significant and numerous. They almost always provide tangible economic benefits, such as energy savings or transmission and distribution upgrade deferrals, as well as intangible benefits, such as power quality improvements that lengthen maintenance or repair intervals for power equipment. Also, the benefits routinely are dispersed among end users, utilities, and the public. For instance, an end user may use the DER to reduce their peak demand and save money due to lower demand charges. Reduced end user

  4. Assessment of (mu)grid distributed energy resource potential using DER-CAM and GIS

    SciTech Connect

    Edwards, Jennifer L.; Marnay, Chris; Bartholomew, Emily; Ouaglal, Boubekeur; Siddiqui, Afzal S.; LaCommare, Kristina S.H.

    2002-01-01

    This report outlines an approach to assess the local potential for deployment of distributed energy resources (DER), small power-generation installations located close to the point where the energy they produce will be consumed. Although local restraints, such as zoning, building codes, and on-site physical barriers are well-known frustrations to DER deployment, no analysis method has been developed to address them within a broad economic analysis framework. The approach developed here combines established economic optimization techniques embedded in the Distributed Energy Resource Customer Adoption Model (DER-CAM) with a geographic information system (GIS) analysis of local land-use constraint. An example case in the San Diego area is developed from a strictly customer perspective, based on the premise that future development of DER may take the form of microgrids ((mu)Grids) under the control of current utility customers. Beginning with assumptions about which customer combinations h ave complementary energy loads, a GIS was used to locate specific neighborhoods in the San Diego area with promising customer combinations. A detailed energy analysis was conducted for the commercial/residential area chosen covering both electrical and heat energy requirements. Under various scenarios, different combinations of natural gas reciprocating engines were chosen by DER-CAM, ranging in size from 25 kW to 500 kW, often with heat recovery or absorption cooling. These generators typically operate throughout the day and are supplemented by purchased electricity during late-night and early-morning hours, when utility time-of-use prices are lowest. Typical (mu)Grid scenarios displaced about 80 percent of their annual gas heat load through CHP. Self-generation together with absorption cooling dramatically reduce electricity purchases, which usually only occur during nighttime hours.

  5. Twelve-Month Evaluation of UPS Diesel Hybrid Electric Delivery Vans

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    4134 December 2009 Twelve-Month Evaluation of UPS Diesel Hybrid Electric Delivery Vans M. Lammert National Renewable Energy Laboratory 1617 Cole Boulevard, Golden, Colorado 80401-3393 303-275-3000 * www.nrel.gov NREL is a national laboratory of the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Operated by the Alliance for Sustainable Energy, LLC Contract No. DE-AC36-08-GO28308 Technical Report NREL/TP-540-44134 December 2009 Twelve-Month Evaluation of UPS Diesel

  6. U-152: OpenSSL "asn1_d2i_read_bio()" DER Format Data Processing Vulnerability

    Energy.gov [DOE]

    The vulnerability is caused due to a type casting error in the "asn1_d2i_read_bio()" function when processing DER format data and can be exploited to cause a heap-based buffer overflow.

  7. Browse by Discipline -- E-print Network Subject Pathways: Energy...

    Office of Scientific and Technical Information (OSTI)

    Quantum Electron Matter Group, Van der Waals-Zeeman Institute for Experimental Physics, Universiteit van Amsterdam Queensland, University of - Department of Physics, Laser ...

  8. High-field de Haas{endash}van Alphen measurements in Pd

    SciTech Connect

    Vuillemin, J.J. [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States)] [Department of Physics, University of Arizona, Tucson, Arizona 85721 (United States); Harrison, N. [National High Magnetic Field Laboratory, Los Alamos National Laboratory, LANL, Los Alamos, New Mexico 87545 (United States)] [National High Magnetic Field Laboratory, Los Alamos National Laboratory, LANL, Los Alamos, New Mexico 87545 (United States); Goodrich, R.G. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)] [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    1999-05-01

    The de Haas{endash}van Alphen (dHvA) effect in 99.999{percent} pure palladium has been observed in pulsed fields up to 60 T directed along [100]. We report a dHvA frequency of 73.5 kT with a cyclotron effective mass=12.5m{sub 0}. Such a frequency is not reported previously but is predicted by band theory for the open hole sheet of the Fermi surface. We also observe strong harmonic content near 50 T for the electron sheet and this is interpreted in terms of a field-dependent {ital g} factor. {copyright} {ital 1999} {ital The American Physical Society}

  9. The gene for the Ellis-van Creveld syndrome is located on chromosome 4p16

    SciTech Connect

    Polymeropoulos, M.H.; Ide, S.E.; Wright, M.

    1996-07-01

    Ellis-van Creveld syndrome (EVC) is an autosomal recessive disorder characterized by disproportionate dwarfism, polydactyly, and congenital heart disease. This rare disorder is found with increased frequency among the Old Order Amish community in Lancaster County, Pennsylvania. We have used linkage analysis to localize the gene responsible for the EVC phenotype in nine interrelated Amish pedigrees and three unrelated families from Mexico, Ecuador, and Brazil. We now report the linkage for the Ellisvan Creveld syndrome gene to markers on the distal short arm of human chromosome 4, with Z{sub max} = 6.91 at {theta} = 0.02 for marker HOX7, in a region proximal to the FGFR3 gene responsible for the achondroplasia phenotype. 17 refs., 2 figs., 1 tab.

  10. Wave-driven butterfly distribution of Van Allen belt relativistic electrons

    SciTech Connect

    Xiao, Fuliang; Yang, Chang; Su, Zhenpeng; Zhou, Qinghua; He, Zhaoguo; He, Yihua; Baker, D. N.; Spence, H. E.; Funsten, H. O.; Blake, J. B.

    2015-10-05

    Van Allen radiation belts consist of relativistic electrons trapped by Earth's magnetic field. Trapped electrons often drift azimuthally around Earth and display a butterfly pitch angle distribution of a minimum at 90° further out than geostationary orbit. This is usually attributed to drift shell splitting resulting from day–night asymmetry in Earth’s magnetic field. However, direct observation of a butterfly distribution well inside of geostationary orbit and the origin of this phenomenon have not been provided so far. Here we report high-resolution observation that a unusual butterfly pitch angle distribution of relativistic electrons occurred within 5 Earth radii during the 28 June 2013 geomagnetic storm. In conclusion, simulation results show that combined acceleration by chorus and magnetosonic waves can successfully explain the electron flux evolution both in the energy and butterfly pitch angle distribution. Finally, the current provides a great support for the mechanism of wave-driven butterfly distribution of relativistic electrons.

  11. Advanced Vehicle Testing Activity: Dodge Ram Wagon Van - Hydrogen/CNG Operations Summary - January 2003

    SciTech Connect

    Karner, D.; Francfort, J.E.

    2003-01-16

    Over the past two years, Arizona Public Service, a subsidiary of Pinnacle West Capital Corporation, in cooperation with the U.S. Department of Energy's Advanced Vehicle Testing Activity, tested four gaseous fuel vehicles as part of its alternative fueled vehicle fleet. One vehicle, a Dodge Ram Wagon Van, operated initially using compressed natural gas (CNG) and later a blend of CNG and hydrogen. Of the other three vehicles, one was fueled with pure hydrogen and two were fueled with a blend of CNG and hydrogen. The three blended-fuel vehicles were originally equipped with either factory CNG engines or factory gasoline engines that were converted to run CNG fuel. The vehicles were variously modified to operate on blended fuel and were tested using 15 to 50% blends of hydrogen (by volume). The pure-hydrogen-fueled vehicle was converted from gasoline fuel to operate on 100% hydrogen. All vehicles were fueled from the Arizona Public Service's Fuel Pilot Plant, which was developed to dispense gaseous fuels, including CNG, blends of CNG and hydrogen, and pure hydrogen with up to 99.9999% purity. The primary objective of the test was to evaluate the safety and reliability of operating vehicles on hydrogen and blended hydrogen fuel, and the interface between the vehicles and the hydrogen fueling infrastructure. A secondary objective was to quantify vehicle emissions, cost, and performance. Over a total of 40,000 fleet test miles, no safety issues were found. Also, significant reductions in emissions were achieved by adding hydrogen to the fuel. This report presents results of 22,816 miles of testing for the Dodge Ram Wagon Van, operating on CNG fuel, and a blended fuel of 15% hydrogen-85% CNG.

  12. Advanced Vehicle Testing Activity: Dodge Ram Wagon Van -- Hydrogen/CNG Operations Summary

    SciTech Connect

    Don Karner; Francfort, James Edward

    2003-01-01

    Over the past two years, Arizona Public Service, a subsidiary of Pinnacle West Capital Corporation, in cooperation with the U.S. Department of Energy’s Advanced Vehicle Testing Activity, tested four gaseous fuel vehicles as part of its alternative fueled vehicle fleet. One vehicle, a Dodge Ram Wagon Van, operated initially using compressed natural gas (CNG) and later a blend of CNG and hydrogen. Of the other three vehicles, one was fueled with pure hydrogen and two were fueled with a blend of CNG and hydrogen. The three blended-fuel vehicles were originally equipped with either factory CNG engines or factory gasoline engines that were converted to run CNG fuel. The vehicles were variously modified to operate on blended fuel and were tested using 15 to 50% blends of hydrogen (by volume). The pure-hydrogen-fueled vehicle was converted from gasoline fuel to operate on 100% hydrogen. All vehicles were fueled from the Arizona Public Service’s Alternative Fuel Pilot Plant, which was developed to dispense gaseous fuels, including CNG, blends of CNG and hydrogen, and pure hydrogen with up to 99.9999% purity. The primary objective of the test was to evaluate the safety and reliability of operating vehicles on hydrogen and blended hydrogen fuel, and the interface between the vehicles and the hydrogen fueling infrastructure. A secondary objective was to quantify vehicle emissions, cost, and performance. Over a total of 40,000 fleet test miles, no safety issues were found. Also, significant reductions in emissions were achieved by adding hydrogen to the fuel. This report presents results of 22,816 miles of testing for the Dodge Ram Wagon Van, operating on CNG fuel, and a blended fuel of 15% hydrogen–85% CNG.

  13. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    SciTech Connect

    Maranzana, Andrea E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Giordana, Anna E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it Indarto, Antonius Tonachini, Glauco; Barone, Vincenzo E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; Causà, Mauro E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it; Pavone, Michele E-mail: anna.giordana@hotmail.com E-mail: mauro.causa@unina.it

    2013-12-28

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE{sub AB}. Counterpoise-corrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational reference of less than 1 kcal mol{sup −1}. The zero-point vibrational energy corrected estimates Δ(E{sub AB}+ZPE), obtained with the three functionals and the 6-31G(d) and N07T basis sets, are compared with experimental D{sub 0} measures, when available. In particular, this comparison is finally extended to the naphthalene and coronene dimers and to three π−π associations of different PAHs (R, made by 10, 16, or 24 C atoms) and P (80 C atoms)

  14. The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data

    DOE PAGES [OSTI]

    Morley, Steven K.; Sullivan, John P.; Henderson, Michael G.; Blake, J. Bernard; Baker, Daniel N.

    2016-02-06

    Energetic electron observations in Earth's radiation belts are typically sparse, and multipoint studies often rely on serendipitous conjunctions. This paper establishes the scientific utility of the Combined X-ray Dosimeter (CXD), currently flown on 19 satellites in the Global Positioning System (GPS) constellation, by cross-calibrating energetic electron measurements against data from the Van Allen Probes. By breaking our cross calibration into two parts—one that removes any spectral assumptions from the CXD flux calculation and one that compares the energy spectra—we first validate the modeled instrument response functions, then the calculated electron fluxes. Unlike previous forward modeling of energetic electron spectra, wemore » use a combination of four distributions that together capture a wide range of observed spectral shapes. Moreover, our two-step approach allowed us to identify, and correct for, small systematic offsets between block IIR and IIF satellites. Using the Magnetic Electron Ion Spectrometer and Relativistic Electron-Proton Telescope on Van Allen Probes as a “gold standard,” here we demonstrate that the CXD instruments are well understood. A robust statistical analysis shows that CXD and Van Allen Probes fluxes are similar and the measured fluxes from CXD are typically within a factor of 2 of Van Allen Probes at energies inline image4 MeV. Our team present data from 17 CXD-equipped GPS satellites covering the 2015 “St. Patrick's Day” geomagnetic storm to illustrate the scientific applications of such a high data density satellite constellation and therefore demonstrate that the GPS constellation is positioned to enable new insights in inner magnetospheric physics and space weather forecasting.« less

  15. Wave-driven butterfly distribution of Van Allen belt relativistic electrons

    DOE PAGES [OSTI]

    Xiao, Fuliang; Yang, Chang; Su, Zhenpeng; Zhou, Qinghua; He, Zhaoguo; He, Yihua; Baker, D. N.; Spence, H. E.; Funsten, H. O.; Blake, J. B.

    2015-10-05

    Van Allen radiation belts consist of relativistic electrons trapped by Earth's magnetic field. Trapped electrons often drift azimuthally around Earth and display a butterfly pitch angle distribution of a minimum at 90° further out than geostationary orbit. This is usually attributed to drift shell splitting resulting from day–night asymmetry in Earth’s magnetic field. However, direct observation of a butterfly distribution well inside of geostationary orbit and the origin of this phenomenon have not been provided so far. Here we report high-resolution observation that a unusual butterfly pitch angle distribution of relativistic electrons occurred within 5 Earth radii during the 28more » June 2013 geomagnetic storm. In conclusion, simulation results show that combined acceleration by chorus and magnetosonic waves can successfully explain the electron flux evolution both in the energy and butterfly pitch angle distribution. Finally, the current provides a great support for the mechanism of wave-driven butterfly distribution of relativistic electrons.« less

  16. A long-lived relativistic electron storage ring embedded in Earth's Outer Van Allen belt

    DOE PAGES [OSTI]

    Baker, D. N.; Kanekal, S. G.; Hoxie, V. C.; Henderson, M. G.; Li, X.; Spence, H. E.; Elkington, S. R.; Friedel, R. H. W.; Goldstein, J.; Hudson, M. K.; et al

    2013-02-28

    Since their discovery over 50 years ago, the Earth’s Van Allen radiation belts are thought to consist of two distinct zones of trapped, highly energetic charged particles. The outer zone is comprised predominantly of mega-electron volt (MeV) electrons that wax and wane in intensity on time scales ranging from hours to days depending primarily on external forcing by the solar wind. Thus, the spatially separated inner zone is comprised of commingled high-energy electrons and very energetic positive ions (mostly protons), the latter being stable in intensity levels over years to decades. In situ energy-specific and temporally resolved spacecraft observations revealmore » an isolated third ring, or torus, of high-energy (E > 2 MeV) electrons that formed on 2 September 2012 and persisted largely unchanged in the geocentric radial range of 3.0 to ~3.5 Earth radii for over four weeks before being disrupted (and virtually annihilated) by a powerful interplanetary shock wave passage.« less

  17. A long-lived relativistic electron storage ring embedded in Earth's Outer Van Allen belt

    SciTech Connect

    Baker, D. N.; Kanekal, S. G.; Hoxie, V. C.; Henderson, M. G.; Li, X.; Spence, H. E.; Elkington, S. R.; Friedel, R. H. W.; Goldstein, J.; Hudson, M. K.; Reeves, G. D.; Thorne, R. M.; Kletzing, C. A.; Claudepierre, S. G.

    2013-02-28

    Since their discovery over 50 years ago, the Earth’s Van Allen radiation belts are thought to consist of two distinct zones of trapped, highly energetic charged particles. The outer zone is comprised predominantly of mega-electron volt (MeV) electrons that wax and wane in intensity on time scales ranging from hours to days depending primarily on external forcing by the solar wind. Thus, the spatially separated inner zone is comprised of commingled high-energy electrons and very energetic positive ions (mostly protons), the latter being stable in intensity levels over years to decades. In situ energy-specific and temporally resolved spacecraft observations reveal an isolated third ring, or torus, of high-energy (E > 2 MeV) electrons that formed on 2 September 2012 and persisted largely unchanged in the geocentric radial range of 3.0 to ~3.5 Earth radii for over four weeks before being disrupted (and virtually annihilated) by a powerful interplanetary shock wave passage.

  18. A background correction algorithm for Van Allen Probes MagEIS electron flux measurements

    SciTech Connect

    Claudepierre, S. G.; O'Brien, T. P.; Blake, J. B.; Fennell, J. F.; Roeder, J. L.; Clemmons, J. H.; Looper, M. D.; Mazur, J. E.; Mulligan, T. M.; Spence, H. E.; Reeves, G. D.; Friedel, R. H. W.; Henderson, M. G.; Larsen, B. A.

    2015-07-14

    We describe an automated computer algorithm designed to remove background contamination from the Van Allen Probes Magnetic Electron Ion Spectrometer (MagEIS) electron flux measurements. We provide a detailed description of the algorithm with illustrative examples from on-orbit data. We find two primary sources of background contamination in the MagEIS electron data: inner zone protons and bremsstrahlung X-rays generated by energetic electrons interacting with the spacecraft material. Bremsstrahlung X-rays primarily produce contamination in the lower energy MagEIS electron channels (~30–500 keV) and in regions of geospace where multi-M eV electrons are present. Inner zone protons produce contamination in all MagEIS energy channels at roughly L < 2.5. The background-corrected MagEIS electron data produce a more accurate measurement of the electron radiation belts, as most earlier measurements suffer from unquantifiable and uncorrectable contamination in this harsh region of the near-Earth space environment. These background-corrected data will also be useful for spacecraft engineering purposes, providing ground truth for the near-Earth electron environment and informing the next generation of spacecraft design models (e.g., AE9).

  19. A background correction algorithm for Van Allen Probes MagEIS electron flux measurements

    DOE PAGES [OSTI]

    Claudepierre, S. G.; O'Brien, T. P.; Blake, J. B.; Fennell, J. F.; Roeder, J. L.; Clemmons, J. H.; Looper, M. D.; Mazur, J. E.; Mulligan, T. M.; Spence, H. E.; et al

    2015-07-14

    We describe an automated computer algorithm designed to remove background contamination from the Van Allen Probes Magnetic Electron Ion Spectrometer (MagEIS) electron flux measurements. We provide a detailed description of the algorithm with illustrative examples from on-orbit data. We find two primary sources of background contamination in the MagEIS electron data: inner zone protons and bremsstrahlung X-rays generated by energetic electrons interacting with the spacecraft material. Bremsstrahlung X-rays primarily produce contamination in the lower energy MagEIS electron channels (~30–500 keV) and in regions of geospace where multi-M eV electrons are present. Inner zone protons produce contamination in all MagEIS energymore » channels at roughly L < 2.5. The background-corrected MagEIS electron data produce a more accurate measurement of the electron radiation belts, as most earlier measurements suffer from unquantifiable and uncorrectable contamination in this harsh region of the near-Earth space environment. These background-corrected data will also be useful for spacecraft engineering purposes, providing ground truth for the near-Earth electron environment and informing the next generation of spacecraft design models (e.g., AE9).« less

  20. Experimental validation of the van Herk margin formula for lung radiation therapy

    SciTech Connect

    Ecclestone, Gillian; Heath, Emily; Bissonnette, Jean-Pierre

    2013-11-15

    Purpose: To validate the van Herk margin formula for lung radiation therapy using realistic dose calculation algorithms and respiratory motion modeling. The robustness of the margin formula against variations in lesion size, peak-to-peak motion amplitude, tissue density, treatment technique, and plan conformity was assessed, along with the margin formula assumption of a homogeneous dose distribution with perfect plan conformity.Methods: 3DCRT and IMRT lung treatment plans were generated within the ORBIT treatment planning platform (RaySearch Laboratories, Sweden) on 4DCT datasets of virtual phantoms. Random and systematic respiratory motion induced errors were simulated using deformable registration and dose accumulation tools available within ORBIT for simulated cases of varying lesion sizes, peak-to-peak motion amplitudes, tissue densities, and plan conformities. A detailed comparison between the margin formula dose profile model, the planned dose profiles, and penumbra widths was also conducted to test the assumptions of the margin formula. Finally, a correction to account for imperfect plan conformity was tested as well as a novel application of the margin formula that accounts for the patient-specific motion trajectory.Results: The van Herk margin formula ensured full clinical target volume coverage for all 3DCRT and IMRT plans of all conformities with the exception of small lesions in soft tissue. No dosimetric trends with respect to plan technique or lesion size were observed for the systematic and random error simulations. However, accumulated plans showed that plan conformity decreased with increasing tumor motion amplitude. When comparing dose profiles assumed in the margin formula model to the treatment plans, discrepancies in the low dose regions were observed for the random and systematic error simulations. However, the margin formula respected, in all experiments, the 95% dose coverage required for planning target volume (PTV) margin derivation, as

  1. Energetic electron precipitation associated with pulsating aurora: EISCAT and Van Allen Probe observations

    SciTech Connect

    Miyoshi, Y.; Oyama, S.; Saito, S.; Kurita, S.; Fujiwara, H.; Kataoka, R.; Ebihara, Y.; Kletzing, C.; Reeves, G.; Santolik, O.; Clilverd, M.; Rodger, C. J.; Turunen, E.; Tsuchiya, F.

    2015-04-21

    Pulsating auroras show quasi-periodic intensity modulations caused by the precipitation of energetic electrons of the order of tens of keV. It is expected theoretically that not only these electrons but also subrelativistic/relativistic electrons precipitate simultaneously into the ionosphere owing to whistler mode wave-particle interactions. The height-resolved electron density profile was observed with the European Incoherent Scatter (EISCAT) Tromsø VHF radar on 17 November 2012. Electron density enhancements were clearly identified at altitudes >68 km in association with the pulsating aurora, suggesting precipitation of electrons with a broadband energy range from ~10 keV up to at least 200 keV. The riometer and network of subionospheric radio wave observations also showed the energetic electron precipitations during this period. During this period, the footprint of the Van Allen Probe-A satellite was very close to Tromsø and the satellite observed rising tone emissions of the lower band chorus (LBC) waves near the equatorial plane. Considering the observed LBC waves and electrons, we conducted a computer simulation of the wave-particle interactions. This showed simultaneous precipitation of electrons at both tens of keV and a few hundred keV, which is consistent with the energy spectrum estimated by the inversion method using the EISCAT observations. This result revealed that electrons with a wide energy range simultaneously precipitate into the ionosphere in association with the pulsating aurora, providing the evidence that pulsating auroras are caused by whistler chorus waves. We suggest that scattering by propagating whistler simultaneously causes both the precipitations of subrelativistic electrons and the pulsating aurora.

  2. Advanced Vehicle Testing Activity: Hydrogen-Fueled Mercedes Sprinter Van -- Operating Summary

    SciTech Connect

    Karner, D.; Francfort, James Edward

    2003-01-01

    Over the past two years, Arizona Public Service, a subsidiary of Pinnacle West Capital Corporation, in cooperation with the U.S. Department of Energy's Advanced Vehicle Testing Activity, tested four gaseous fuel vehicles as part of its alternative fueled vehicle fleet. One vehicle operated initially using compressed natural gas (CNG) and later a blend of CNG and hydrogen. Of the other three vehicles, one was fueled with pure hydrogen and two were fueled with a blend of CNG and hydrogen. The three blended-fuel vehicles were originally equipped with either factory CNG engines or factory gasoline engines that were converted to run CNG fuel. The vehicles were variously modified to operate on blended fuel and were tested using 15 to 50% blends of hydrogen (by volume). The pure- hydrogen-fueled vehicle was converted from gasoline fuel to operate on 100% hydrogen. All vehicles were fueled from the Arizona Public Service's Alternative Fuel Pilot Plant, which was developed to dispense gaseous fuels, including CNG, blends of CNG and hydrogen, and pure hydrogen with up to 99.9999% purity. The primary objective of the test was to evaluate the safety and reliability of operating vehicles on hydrogen and blended hydrogen fuel, and the interface between the vehicles and the hydrogen fueling infrastructure. A secondary objective was to quantify vehicle emissions, cost, and performance. Over a total of 40,000 fleet test miles, no safety issues were found. Also, significant reductions in emissions were achieved by adding hydrogen to the fuel. This report presents results of testing conducted over 6,864 kilometers (4,265 miles) of operation using the pure-hydrogen-fueled Mercedes Sprinter van.

  3. Advanced Vehicle Testing Activity: Hydrogen-Fueled Mercedes Sprinter Van Operating Summary - January 2003

    SciTech Connect

    Karner, D.; Francfort, J.E.

    2003-01-22

    Over the past two years, Arizona Public Service, a subsidiary of Pinnacle West Capital Corporation, in cooperation with the U.S. Department of Energy's Advanced Vehicle Testing Activity, tested four gaseous fuel vehicles as part of its alternative fueled vehicle fleet. One vehicle operated initially using compressed natural gas (CNG) and later a blend of CNG and hydrogen. Of the other three vehicles, one was fueled with pure hydrogen and two were fueled with a blend of CNG and hydrogen. The three blended-fuel vehicles were originally equipped with either factory CNG engines or factory gasoline engines that were converted to run CNG fuel. The vehicles were variously modified to operate on blended fuel and were tested using 15 to 50% blends of hydrogen (by volume). The pure-hydrogen-fueled vehicle was converted from gasoline fuel to operate on 100% hydrogen. All vehicles were fueled from the Arizona Public Service's Alternative Fuel Pilot Plant, which was developed to dispense gaseous fuels, including CNG, blends of CNG and hydrogen, and pure hydrogen with up to 99.9999% purity. The primary objective of the test was to evaluate the safety and reliability of operating vehicles on hydrogen and blended hydrogen fuel, and the interface between the vehicles and the hydrogen fueling infrastructure. A secondary objective was to quantify vehicle emissions, cost, and performance. Over a total of 40,000 fleet test miles, no safety issues were found. Also, significant reductions in emissions were achieved by adding hydrogen to the fuel. This report presents results of testing conducted over 6,864 kilometers (4,265 miles) of operation using the pure-hydrogen-fueled Mercedes Sprinter van.

  4. Energetic electron precipitation associated with pulsating aurora: EISCAT and Van Allen Probe observations

    DOE PAGES [OSTI]

    Miyoshi, Y.; Oyama, S.; Saito, S.; Kurita, S.; Fujiwara, H.; Kataoka, R.; Ebihara, Y.; Kletzing, C.; Reeves, G.; Santolik, O.; et al

    2015-04-21

    Pulsating auroras show quasi-periodic intensity modulations caused by the precipitation of energetic electrons of the order of tens of keV. It is expected theoretically that not only these electrons but also subrelativistic/relativistic electrons precipitate simultaneously into the ionosphere owing to whistler mode wave-particle interactions. The height-resolved electron density profile was observed with the European Incoherent Scatter (EISCAT) Tromsø VHF radar on 17 November 2012. Electron density enhancements were clearly identified at altitudes >68 km in association with the pulsating aurora, suggesting precipitation of electrons with a broadband energy range from ~10 keV up to at least 200 keV. The riometermore » and network of subionospheric radio wave observations also showed the energetic electron precipitations during this period. During this period, the footprint of the Van Allen Probe-A satellite was very close to Tromsø and the satellite observed rising tone emissions of the lower band chorus (LBC) waves near the equatorial plane. Considering the observed LBC waves and electrons, we conducted a computer simulation of the wave-particle interactions. This showed simultaneous precipitation of electrons at both tens of keV and a few hundred keV, which is consistent with the energy spectrum estimated by the inversion method using the EISCAT observations. This result revealed that electrons with a wide energy range simultaneously precipitate into the ionosphere in association with the pulsating aurora, providing the evidence that pulsating auroras are caused by whistler chorus waves. We suggest that scattering by propagating whistler simultaneously causes both the precipitations of subrelativistic electrons and the pulsating aurora.« less

  5. Van Allen Probes observation and modeling of chorus excitation and propagation during weak geomagnetic activities

    SciTech Connect

    He, Yihua; Xiao, Fuliang; Zhou, Qinghua; Yang, Chang; Liu, Si; Baker, D. N.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Spence, H. E.; Reeves, G. D.; Funsten, H. O.; Blake, J. B.

    2015-08-20

    We report correlated data on nightside chorus waves and energetic electrons during two small storm periods: 1 November 2012 (Dst ≈ –45) and 14 January 2013 (Dst ≈ –18). The Van Allen Probes simultaneously observed strong chorus waves at locations L = 5.8 – 6.3, with a lower frequency band 0.1–0.5fce and a peak spectral density ~10–4 nT2/Hz. In the same period, the fluxes and anisotropy of energetic (~10–300 keV) electrons were greatly enhanced in the interval of large negative interplanetary magnetic field Bz. Using a bi-Maxwellian distribution to model the observed electron distribution, we perform ray tracing simulations to show that nightside chorus waves are indeed produced by the observed electron distribution with a peak growth for a field-aligned propagation approximately between 0.3fce and 0.4fce, at latitude <7°. Moreover, chorus waves launched with initial normal angles either θ < 90° or > 90° propagate along the field either northward or southward and then bounce back either away from Earth for a lower frequency or toward Earth for higher frequencies. The current results indicate that nightside chorus waves can be excited even during weak geomagnetic activities in cases of continuous injection associated with negative Bz. Furthermore, we examine a dayside event during a small storm C on 8 May 2014 (Dst ≈ –45) and find that the observed anisotropic energetic electron distributions potentially contribute to the generation of dayside chorus waves, but this requires more thorough studies in the future.

  6. Van Allen Probes observation and modeling of chorus excitation and propagation during weak geomagnetic activities

    DOE PAGES [OSTI]

    He, Yihua; Xiao, Fuliang; Zhou, Qinghua; Yang, Chang; Liu, Si; Baker, D. N.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Spence, H. E.; et al

    2015-08-20

    We report correlated data on nightside chorus waves and energetic electrons during two small storm periods: 1 November 2012 (Dst ≈ –45) and 14 January 2013 (Dst ≈ –18). The Van Allen Probes simultaneously observed strong chorus waves at locations L = 5.8 – 6.3, with a lower frequency band 0.1–0.5fce and a peak spectral density ~10–4 nT2/Hz. In the same period, the fluxes and anisotropy of energetic (~10–300 keV) electrons were greatly enhanced in the interval of large negative interplanetary magnetic field Bz. Using a bi-Maxwellian distribution to model the observed electron distribution, we perform ray tracing simulations tomore » show that nightside chorus waves are indeed produced by the observed electron distribution with a peak growth for a field-aligned propagation approximately between 0.3fce and 0.4fce, at latitude <7°. Moreover, chorus waves launched with initial normal angles either θ < 90° or > 90° propagate along the field either northward or southward and then bounce back either away from Earth for a lower frequency or toward Earth for higher frequencies. The current results indicate that nightside chorus waves can be excited even during weak geomagnetic activities in cases of continuous injection associated with negative Bz. Furthermore, we examine a dayside event during a small storm C on 8 May 2014 (Dst ≈ –45) and find that the observed anisotropic energetic electron distributions potentially contribute to the generation of dayside chorus waves, but this requires more thorough studies in the future.« less

  7. The potential for distributed generation in Japanese prototype buildings: A DER-CAM analysis of policy, tariff design, building energy use, and technology development (Japanese translation)

    SciTech Connect

    Zhou, Nan; Marnay, Chris; Firestone, Ryan; Gao, Weijun; Nishida, Masaru

    2004-10-15

    The August 2003 blackout of the northeastern U.S. and CANADA caused great economic losses and inconvenience to New York City and other affected areas. The blackout was a warning to the rest of the world that the ability of conventional power systems to meet growing electricity demand is questionable. Failure of large power systems can lead to serious emergencies. Introduction of on-site generation, renewable energy such as solar and wind power and the effective utilization of exhaust heat is needed, to meet the growing energy demands of the residential and commercial sectors. Additional benefit can be achieved by integrating these distributed technologies into distributed energy resource (DER) systems. This work demonstrates a method for choosing and designing economically optimal DER systems. An additional purpose of this research is to establish a database of energy tariffs, DER technology cost and performance characteristics, and building energy consumption for Japan. This research builds on prior DER studies at the Ernest Orlando Lawrence Berkeley National Laboratory (LBNL) and with their associates in the Consortium for Electric Reliability Technology Solutions (CERTS) and operation, including the development of the microgrid concept, and the DER selection optimization program, the Distributed Energy Resources Customer Adoption Model (DER-CAM). DER-CAM is a tool designed to find the optimal combination of installed equipment and an idealized operating schedule to minimize a site's energy bills, given performance and cost data on available DER technologies, utility tariffs, and site electrical and thermal loads over a test period, usually an historic year. Since hourly electric and thermal energy data are rarely available, they are typically developed by building simulation for each of six end use loads used to model the building: electric-only loads, space heating, space cooling, refrigeration, water heating, and natural-gas-only loads. DER-CAM provides a

  8. The occurrence and wave properties of H?-, He?-, and O?-band EMIC waves observed by the Van Allen Probes

    SciTech Connect

    Saikin, A. A.; Zhang, J. -C.; Allen, R. C.; Smith, C. W.; Kistler, L. M.; Spence, H. E.; Torbert, R. B.; Kletzing, C. A.; Jordanova, Vania K.

    2015-09-26

    We perform a statistical study of electromagnetic ion cyclotron (EMIC) waves detected by the Van Allen Probes mission to investigate the spatial distribution of their occurrence, wave power, ellipticity, and normal angle. The Van Allen Probes have been used which allow us to explore the inner magnetosphere (1.1 to 5.8 RE). Magnetic field measurements from the Electric and Magnetic Field Instrument Suite and Integrated Science on board the Van Allen Probes are used to identify EMIC wave events for the first 22 months of the mission operation (8 September 2012 to 30 June 2014). EMIC waves are examined in H?-, He?-, and O?-bands. Over 700 EMIC wave events have been identified over the three different wave bands (265 H?-band events, 438 He?-band events, and 68 O?-band events). EMIC wave events are observed between L = 2 8, with over 140 EMIC wave events observed below L = 4. The results show that H?-band EMIC waves have two peak magnetic local time (MLT) occurrence regions: pre-noon (09:00 < MLT ? 12:00) and afternoon (15:00 < MLT ? 17:00) sectors. He?-band EMIC waves feature an overall stronger dayside occurrence. O?-band EMIC waves have one peak region located in the morning sector at lower L shells (L < 4). He?-band EMIC waves average the highest wave power overall (>0.1 nT/Hz), especially in the afternoon sector. Ellipticity observations reveal that linearly polarized EMIC waves dominate in lower L shells.

  9. Van Allen Probes, THEMIS, GOES, and cluster observations of EMIC waves, ULF pulsations, and an electron flux dropout

    DOE PAGES [OSTI]

    Sigsbee, K.; Kletzing, C. A.; Smith, C. W.; MacDowall, R.; Spence, H.; Reeves, G.; Blake, J. B.; Baker, D. N.; Green, J. C.; Singer, H. J.; et al

    2016-03-04

    We examined an electron flux dropout during the 12–14 November 2012 geomagnetic storm using observations from seven spacecraft: the two Van Allen Probes, Time History of Events and Macroscale Interactions during Substorms (THEMIS)-A (P5), Cluster 2, and Geostationary Operational Environmental Satellites (GOES) 13, 14, and 15. The electron fluxes for energies greater than 2.0 MeV observed by GOES 13, 14, and 15 at geosynchronous orbit and by the Van Allen Probes remained at or near instrumental background levels for more than 24 h from 12 to 14 November. For energies of 0.8 MeV, the GOES satellites observed two shorter intervalsmore » of reduced electron fluxes. The first interval of reduced 0.8 MeV electron fluxes on 12–13 November was associated with an interplanetary shock and a sudden impulse. Cluster, THEMIS, and GOES observed intense He+ electromagnetic ion cyclotron (EMIC) waves from just inside geosynchronous orbit out to the magnetopause across the dayside to the dusk flank. The second interval of reduced 0.8 MeV electron fluxes on 13–14 November was associated with a solar sector boundary crossing and development of a geomagnetic storm with Dst <–100 nT. At the start of the recovery phase, both the 0.8 and 2.0 MeV electron fluxes finally returned to near prestorm values, possibly in response to strong ultralow frequency (ULF) waves observed by the Van Allen Probes near dawn. A combination of adiabatic effects, losses to the magnetopause, scattering by EMIC waves, and acceleration by ULF waves can explain the observed electron behavior.« less

  10. Distributed Energy Resources Customer Adoption Model (DER-CAM), Investment & Planing Version 3.10.5.m

    Energy Science and Technology Software Center

    2014-04-01

    Version 3.10.5 is a multi-year Decision Support tool for Distributed Generation (DG). DER-CAM was initially created as an exclusively economic energy model, able to find the cost minimizing combination and operation profile of a set of DER technologies that meet heat and electric loads of a single building or microgrid for a typical test year. Now, version 3.10.5.m solves for a multiple-year horizon the technology choice question, the appropriate capacity for each selected technology asmorewell as the operational and investment schedule. Optimized investment decisions are based on techno-economic criteria, along with site information such as energy loads, economic forecast, and technology characterization. Version 3.10.5 contains: 1. a PV and battery degradation model and 2. variable performance for technologies. Efficiency, investment costs, etc. can vary over time and model technology breakthroughs and advancements.less

  11. Distributed Energy Resources Customer Adoption Model (DER-CAM), Investment & Planing Version 3.10.5.m

    SciTech Connect

    2014-04-01

    Version 3.10.5 is a multi-year Decision Support tool for Distributed Generation (DG). DER-CAM was initially created as an exclusively economic energy model, able to find the cost minimizing combination and operation profile of a set of DER technologies that meet heat and electric loads of a single building or microgrid for a typical test year. Now, version 3.10.5.m solves for a multiple-year horizon the technology choice question, the appropriate capacity for each selected technology as well as the operational and investment schedule. Optimized investment decisions are based on techno-economic criteria, along with site information such as energy loads, economic forecast, and technology characterization. Version 3.10.5 contains: 1. a PV and battery degradation model and 2. variable performance for technologies. Efficiency, investment costs, etc. can vary over time and model technology breakthroughs and advancements.

  12. GridAgents DER Testing: Cooperative Research and Development Final Report, CRADA Number CRD-08-265

    SciTech Connect

    Harrison, K.

    2012-04-01

    The project objectives are to perform research, development, and pilot-scale testing of advanced, next-generation distribution operational strategies using ConEdison's 3G: Distribution System of the Future and associated infrastructure for the real-world Test Bed (demonstration network) combined with the Infotility GridAgents: Secure Agent Framework for Energy as the software platform for advanced operational strategies development. The objective is to accelerate high-payoff technologies that, because of their risk, are unlikely to be developed in a timely manner without a partnership between industry and the Federal government. NREL will be responsible for the evaluation of equipment design and control methods for DER integration and testing of prototype DER technologies and control equipment at the NREL test facility.

  13. Distributed Energy Resources Customer Adoption Model (DER-CAM), Investment & Planing Version 3.10.5.m

    Energy Science and Technology Software Center

    2014-04-01

    Version 3.10.5 is a multi-year Decision Support tool for Distributed Generation (DG). DER-CAM was initially created as an exclusively economic energy model, able to find the cost minimizing combination and operation profile of a set of DER technologies that meet heat and electric loads of a single building or microgrid for a typical test year. Now, version 3.10.5.m solves for a multiple-year horizon the technology choice question, the appropriate capacity for each selected technology asmore » well as the operational and investment schedule. Optimized investment decisions are based on techno-economic criteria, along with site information such as energy loads, economic forecast, and technology characterization. Version 3.10.5 contains: 1. a PV and battery degradation model and 2. variable performance for technologies. Efficiency, investment costs, etc. can vary over time and model technology breakthroughs and advancements.« less

  14. TEMPERATURE MEASUREMENTS COLLECTED FROM AN INSTRUMENTED VAN IN SALT LAKE CITY, UTAH AS PART OF URBAN 2000

    SciTech Connect

    M.J. BROWN; E.R. PARDYJAK

    2001-08-01

    Measurements of temperature and position were collected during the night from an instrumented van on routes through Salt Lake City and the rural outskirts. The measurements were taken as part of the Department of Energy Chemical and Biological National Security Program URBAN 2 Field Experiment conducted in October 2000 (Shinn et al., 2000 and Allwine et al., 2001a). The instrumented van was driven over three primary routes, two including downtown, residential, and ''rural'' areas and a third that went by a line of permanently fixed temperature probes (Allwine et al., 2001b) for cross-checking purposes. Each route took from 45 to 60 minutes to complete. Based on four nights of data, initial analyses indicate that there was a temperature difference of 2-5 C between the urban core and nearby ''rural'' areas. Analyses also suggest that there were significant fine scale temperature differences over distances of tens of meters within the city and in the nearby rural areas. The temperature measurements that were collected are intended to supplement the meteorological measurements taken during the URBAN2000 Field Experiment, to assess the importance of the urban heat island phenomenon in Salt Lake City, and to test the urban canopy parameterizations that have been developed for regional scale meteorological codes as part of the DOE CBNP program.

  15. Combustion testing and heat recovery study: Frank E. Van Lare Wastewater Treatment Plant, Monroe County. Final report

    SciTech Connect

    1995-01-01

    The objectives of the study were to record and analyze sludge management operations data and sludge incinerator combustion data; ascertain instrumentation and control needs; calculate heat balances for the incineration system; and determine the feasibility of different waste-heat recovery technologies for the Frank E. Van Lare (FEV) Wastewater Treatment Plant. As an integral part of this study, current and pending federal and state regulations were evaluated to establish their impact on furnace operation and subsequent heat recovery. Of significance is the effect of the recently promulgated Federal 40 CFR Part 503 regulations on the FEV facility. Part 503 regulations were signed into law in November 1992, and, with some exceptions, affected facilities must be in compliance by February 19, 1994. Those facilities requiring modifications or upgrades to their incineration or air pollution control equipment to meet Part 503 regulations must be in compliance by February 19, 1995.

  16. Al{sub 70}Pd{sub 21.5}Mn{sub 8.5}: A quasicrystal showing the de haas-van Alphen effect

    SciTech Connect

    Haanappel, E.G.; Kycia, S.W.; Harmon, B.N.; Canfield, P.C.; Goldman, A.I.; Rabson, D.A.; Thompson, J.D.; Mueller, F.M.

    1995-07-01

    We have measured the de Haas-van Alphen effect in the icosahedral quasicrystal Al{sub 70}Pd{sub 21.5}Mn{sub 8.5}. We have found two well-defined frequencies with the magnetic field parallel to a five-fold axis, and two different ones with the field parallel to a two-fold axis. On increasing the temperature, the amplitude of the oscillations substantially decreased, suggesting that the carriers have large masses.

  17. Near-earth injection of MeV electrons associated with intense dipolarization electric fields: Van Allen Probes observations

    SciTech Connect

    Dai, Lei; Wang, Chi; Duan, Suping; He, Zhaohai; Wygant, John R.; Cattell, Cynthia A.; Tao, Xin; Su, Zhenpeng; Kletzing, Craig; Baker, Daniel N.; Li, Xinlin; Malaspina, David; Blake, J. Bernard; Fennell, Joseph; Claudepierre, Seth; Turner, Drew L.; Reeves, Geoffrey D.; Funsten, Herbert O.; Spence, Harlan E.; Angelopoulos, Vassilis; Fruehauff, Dennis; Chen, Lunjin; Thaller, Scott; Breneman, Aaron; Tang, Xiangwei

    2015-08-10

    Substorms generally inject tens to hundreds of keV electrons, but intense substorm electric fields have been shown to inject MeV electrons as well. An intriguing question is whether such MeV electron injections can populate the outer radiation belt. Here we present observations of a substorm injection of MeV electrons into the inner magnetosphere. In the premidnight sector at L~5.5, Van Allen Probes (Radiation Belt Storm Probes)-A observed a large dipolarization electric field (50 mV/m) over ~40 s and a dispersionless injection of electrons up to ~3 MeV. Pitch angle observations indicated betatron acceleration of MeV electrons at the dipolarization front. Corresponding signals of MeV electron injection were observed at LANL-GEO, THEMIS-D, and GOES at geosynchronous altitude. Through a series of dipolarizations, the injections increased the MeV electron phase space density by 1 order of magnitude in less than 3 h in the outer radiation belt (L > 4.8). Our observations provide evidence that deep injections can supply significant MeV electrons.

  18. Near-earth injection of MeV electrons associated with intense dipolarization electric fields: Van Allen Probes observations

    DOE PAGES [OSTI]

    Dai, Lei; Wang, Chi; Duan, Suping; He, Zhaohai; Wygant, John R.; Cattell, Cynthia A.; Tao, Xin; Su, Zhenpeng; Kletzing, Craig; Baker, Daniel N.; et al

    2015-08-10

    Substorms generally inject tens to hundreds of keV electrons, but intense substorm electric fields have been shown to inject MeV electrons as well. An intriguing question is whether such MeV electron injections can populate the outer radiation belt. Here we present observations of a substorm injection of MeV electrons into the inner magnetosphere. In the premidnight sector at L~5.5, Van Allen Probes (Radiation Belt Storm Probes)-A observed a large dipolarization electric field (50 mV/m) over ~40 s and a dispersionless injection of electrons up to ~3 MeV. Pitch angle observations indicated betatron acceleration of MeV electrons at the dipolarization front.more » Corresponding signals of MeV electron injection were observed at LANL-GEO, THEMIS-D, and GOES at geosynchronous altitude. Through a series of dipolarizations, the injections increased the MeV electron phase space density by 1 order of magnitude in less than 3 h in the outer radiation belt (L > 4.8). Our observations provide evidence that deep injections can supply significant MeV electrons.« less

  19. The potential for distributed generation in Japanese prototype buildings: A DER-CAM analysis of policy, tariff design, building energy use, and technology development (English Version)

    SciTech Connect

    Zhou, Nan; Marnay, Chris; Firestone, Ryan; Gao, Weijun; Nishida, Masaru

    2004-10-15

    The August 2003 blackout of the northeastern U.S. and CANADA caused great economic losses and inconvenience to New York City and other affected areas. The blackout was a warning to the rest of the world that the ability of conventional power systems to meet growing electricity demand is questionable. Failure of large power systems can lead to serious emergencies. Introduction of on-site generation, renewable energy such as solar and wind power and the effective utilization of exhaust heat is needed, to meet the growing energy demands of the residential and commercial sectors. Additional benefit can be achieved by integrating these distributed technologies into distributed energy resource (DER) systems. This work demonstrates a method for choosing and designing economically optimal DER systems. An additional purpose of this research is to establish a database of energy tariffs, DER technology cost and performance characteristics, and building energy consumption for Japan. This research builds on prior DER studies at the Ernest Orlando Lawrence Berkeley National Laboratory (LBNL) and with their associates in the Consortium for Electric Reliability Technology Solutions (CERTS) and operation, including the development of the microgrid concept, and the DER selection optimization program, the Distributed Energy Resources Customer Adoption Model (DER-CAM). DER-CAM is a tool designed to find the optimal combination of installed equipment and an idealized operating schedule to minimize a site's energy bills, given performance and cost data on available DER technologies, utility tariffs, and site electrical and thermal loads over a test period, usually an historic year. Since hourly electric and thermal energy data are rarely available, they are typically developed by building simulation for each of six end use loads used to model the building: electric-only loads, space heating, space cooling, refrigeration, water heating, and natural-gas-only loads. DER-CAM provides a

  20. Plug-in Electric Vehicle Interactions with a Small Office Building: An Economic Analysis using DER-CAM

    SciTech Connect

    Momber, Ilan; Gomez, Tomás; Venkataramanan, Giri; Stadler, Michael; Beer, Sebastian; Lai, Judy; Marnay, Chris; Battaglia, Vincent

    2010-06-01

    It is generally believed that plug-in electric vehicles (PEVs) offer environmental and energy security advantages compared to conventional vehicles. Policies are stimulating electric transportation deployment, and PEV adoption may grow significantly. New technology and business models are being developed to organize the PEV interface and their interaction with the wider grid. This paper analyzes the PEVs' integration into a building's Energy Management System (EMS), differentiating between vehicle to macrogrid (V2M) and vehicle to microgrid (V2m) applications. This relationship is modeled by the Distributed Energy Resources Customer Adoption Model (DER-CAM), which finds optimal equipment combinations to meet microgrid requirements at minimum cost, carbon footprint, or other criteria. Results derive battery value to the building and the possibility of a contractual affiliation sharing the benefit. Under simple annual fixed payments and energy exchange agreements, vehicles are primarily used to avoid peak demand charges supplying cheaper off-peak electricity to the building during workdays.

  1. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    Tuning the electronic structure of monolayer graphene Mo S 2 van der Waals ... Optical Third-Harmonic Generation in Graphene Hong, Sung-Young ; Dadap, Jerry I. ; ...

  2. Two-dimensional GaSe/MoSe2 Misfit Bilayer Heterojunctions by...

    Office of Scientific and Technical Information (OSTI)

    fabricated via van der Waals (vdW) or edge epitaxy, constructing heterostructures from monolayers of layered semiconductors with large lattice misfits still remains challenging. ...

  3. Scientific Advisory Committee

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    (ALS), Peter Abbamonte, Nora Berrah, David Osborn, George Crabtree, Steve Kevan, Peter Johnson, Keith Moffat, Lou Terminello, Chris Jacobson, Sam Krinsky, Friso van der Veen,...

  4. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... from nanoscale structure suggests a structural rearrangement in which hexagonal layers ... January 2015 Magnetic structure and phase stability of the van der Waals bonded ...

  5. Microsoft Word - bang_abstract

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Cluster fusion experiment on the Texas Petawatt Woosuk Bang Fusion Research Center The University of Texas at Austin Abstract When an intense, femtosecond pulse irradiates van der ...

  6. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... In general, we expected to probe typical van der Waals interactions, consisting of a ... ; Dipartimento di Chimica, Biologia e Biotecnologie, Universit degli Studi ...

  7. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Roncaratti, Luiz F. Dipartimento di Chimica, Biologia e Biotecnologie, Universit degli ... In general, we expected to probe typical van der Waals interactions, consisting of a ...

  8. Scientific Advisory Committee

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    George Crabtree, Steve Kevan, Peter Johnson, Keith Moffat, Lou Terminello, Chris Jacobson, Sam Krinsky, Friso van der Veen, Maya Kiskinova, and Ben Feinberg (ALS). Not...

  9. Final Progress Report (Technical Report) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    properties of graphene and its derivatives, such as bi-layer graphene, graphene-based van der Waals heterostructures, strained graphene, as well as graphene on various surfaces. ...

  10. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Direct observation of adsorption geometry for the van der Waals adsorption of a single -conjugated hydrocarbon molecule on Au(111) Kim, Ju-Hyung ; Surface and Interface Science ...

  11. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    ... together through weak van der Waals forces to form larger conglomerates that span inmore size from nanometer to micrometer scale. less Full Text Available July 2015 , Springer

  12. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Tracking lithium transport and electrochemical reactions in nanoparticles Wang, Feng ; Yu, Hui-Chia ; Chen, Min-Hua ; Wu, Lijun ; Pereira, Nathalie ; Van der Ven, Anton ; Thornton, ...

  13. Scientific Advisory Committee

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Roger Falcone, Corie Ralston, George Crabtree, Keith Moffat, Friso van der Veen, Maya Kiskinova, and Robert Hettel. Not pictured: Kathy Yelick, Jean Susini, and Robert...

  14. Whistler anisotropy instabilities as the source of banded chorus: Van Allen Probes observations and particle-in-cell simulations

    SciTech Connect

    Fu, Xiangrong; Cowee, Misa M.; Friedel, Reinhard H.; Funsten, Herbert O.; Gary, S. Peter; Hospodarsky, George B.; Kletzing, Craig; Kurth, William; Larsen, Brian A.; Liu, Kaijun; MacDonald, Elizabeth A.; Reeves, Geoffrey D.; Skoug, Ruth M.; Winske, Dan

    2014-10-22

    Magnetospheric banded chorus is enhanced whistler waves with frequencies ωr < Ωe, where Ωe is the electron cyclotron frequency, and a characteristic spectral gap at ωr ≃ Ωe/2. This paper uses spacecraft observations and two-dimensional particle-in-cell simulations in a magnetized, homogeneous, collisionless plasma to test the hypothesis that banded chorus is due to local linear growth of two branches of the whistler anisotropy instability excited by two distinct, anisotropic electron components of significantly different temperatures. The electron densities and temperatures are derived from Helium, Oxygen, Proton, and Electron instrument measurements on the Van Allen Probes A satellite during a banded chorus event on 1 November 2012. The observations are consistent with a three-component electron model consisting of a cold (a few tens of eV) population, a warm (a few hundred eV) anisotropic population, and a hot (a few keV) anisotropic population. The simulations use plasma and field parameters as measured from the satellite during this event except for two numbers: the anisotropies of the warm and the hot electron components are enhanced over the measured values in order to obtain relatively rapid instability growth. The simulations show that the warm component drives the quasi-electrostatic upper band chorus and that the hot component drives the electromagnetic lower band chorus; the gap at ~Ωe/2 is a natural consequence of the growth of two whistler modes with different properties.

  15. Whistler anisotropy instabilities as the source of banded chorus: Van Allen Probes observations and particle-in-cell simulations

    DOE PAGES [OSTI]

    Fu, Xiangrong; Cowee, Misa M.; Friedel, Reinhard H.; Funsten, Herbert O.; Gary, S. Peter; Hospodarsky, George B.; Kletzing, Craig; Kurth, William; Larsen, Brian A.; Liu, Kaijun; et al

    2014-10-22

    Magnetospheric banded chorus is enhanced whistler waves with frequencies ωr < Ωe, where Ωe is the electron cyclotron frequency, and a characteristic spectral gap at ωr ≃ Ωe/2. This paper uses spacecraft observations and two-dimensional particle-in-cell simulations in a magnetized, homogeneous, collisionless plasma to test the hypothesis that banded chorus is due to local linear growth of two branches of the whistler anisotropy instability excited by two distinct, anisotropic electron components of significantly different temperatures. The electron densities and temperatures are derived from Helium, Oxygen, Proton, and Electron instrument measurements on the Van Allen Probes A satellite during a bandedmore » chorus event on 1 November 2012. The observations are consistent with a three-component electron model consisting of a cold (a few tens of eV) population, a warm (a few hundred eV) anisotropic population, and a hot (a few keV) anisotropic population. The simulations use plasma and field parameters as measured from the satellite during this event except for two numbers: the anisotropies of the warm and the hot electron components are enhanced over the measured values in order to obtain relatively rapid instability growth. The simulations show that the warm component drives the quasi-electrostatic upper band chorus and that the hot component drives the electromagnetic lower band chorus; the gap at ~Ωe/2 is a natural consequence of the growth of two whistler modes with different properties.« less

  16. The occurrence and wave properties of H⁺-, He⁺-, and O⁺-band EMIC waves observed by the Van Allen Probes

    SciTech Connect

    Saikin, A. A.; Zhang, J. -C.; Allen, R. C.; Smith, C. W.; Kistler, L. M.; Spence, H. E.; Torbert, R. B.; Kletzing, C. A.; Jordanova, Vania K.

    2015-09-26

    We perform a statistical study of electromagnetic ion cyclotron (EMIC) waves detected by the Van Allen Probes mission to investigate the spatial distribution of their occurrence, wave power, ellipticity, and normal angle. The Van Allen Probes have been used which allow us to explore the inner magnetosphere (1.1 to 5.8 RE). Magnetic field measurements from the Electric and Magnetic Field Instrument Suite and Integrated Science on board the Van Allen Probes are used to identify EMIC wave events for the first 22 months of the mission operation (8 September 2012 to 30 June 2014). EMIC waves are examined in H⁺-, He⁺-, and O⁺-bands. Over 700 EMIC wave events have been identified over the three different wave bands (265 H⁺-band events, 438 He⁺-band events, and 68 O⁺-band events). EMIC wave events are observed between L = 2 – 8, with over 140 EMIC wave events observed below L = 4. The results show that H⁺-band EMIC waves have two peak magnetic local time (MLT) occurrence regions: pre-noon (09:00 < MLT ≤ 12:00) and afternoon (15:00 < MLT ≤ 17:00) sectors. He⁺-band EMIC waves feature an overall stronger dayside occurrence. O⁺-band EMIC waves have one peak region located in the morning sector at lower L shells (L < 4). He⁺-band EMIC waves average the highest wave power overall (>0.1 nT²/Hz), especially in the afternoon sector. Ellipticity observations reveal that linearly polarized EMIC waves dominate in lower L shells.

  17. The occurrence and wave properties of H⁺-, He⁺-, and O⁺-band EMIC waves observed by the Van Allen Probes

    DOE PAGES [OSTI]

    Saikin, A. A.; Zhang, J. -C.; Allen, R. C.; Smith, C. W.; Kistler, L. M.; Spence, H. E.; Torbert, R. B.; Kletzing, C. A.; Jordanova, Vania K.

    2015-09-26

    We perform a statistical study of electromagnetic ion cyclotron (EMIC) waves detected by the Van Allen Probes mission to investigate the spatial distribution of their occurrence, wave power, ellipticity, and normal angle. The Van Allen Probes have been used which allow us to explore the inner magnetosphere (1.1 to 5.8 RE). Magnetic field measurements from the Electric and Magnetic Field Instrument Suite and Integrated Science on board the Van Allen Probes are used to identify EMIC wave events for the first 22 months of the mission operation (8 September 2012 to 30 June 2014). EMIC waves are examined in H⁺-,more » He⁺-, and O⁺-bands. Over 700 EMIC wave events have been identified over the three different wave bands (265 H⁺-band events, 438 He⁺-band events, and 68 O⁺-band events). EMIC wave events are observed between L = 2 – 8, with over 140 EMIC wave events observed below L = 4. The results show that H⁺-band EMIC waves have two peak magnetic local time (MLT) occurrence regions: pre-noon (09:00 < MLT ≤ 12:00) and afternoon (15:00 < MLT ≤ 17:00) sectors. He⁺-band EMIC waves feature an overall stronger dayside occurrence. O⁺-band EMIC waves have one peak region located in the morning sector at lower L shells (L < 4). He⁺-band EMIC waves average the highest wave power overall (>0.1 nT²/Hz), especially in the afternoon sector. Ellipticity observations reveal that linearly polarized EMIC waves dominate in lower L shells.« less

  18. Julie Crenshaw Van Fleet

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    ... Why are you assuming that the use of TRONA causes no changes in any of the emitted pollutants, harm to health, or a nuisance that causes people to cough? During December of 2006 ...

  19. Abe Van Luik

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    CBFO oversees and owns the Waste Isolation Pilot Plant (WIPP). Abe joined CBFO after several decades of working on the Yucca Mountain Project in Nevada, where he served as Senior ...

  20. A Framework for Developing Collaborative DER Programs: Working Tools for Stakeholders - Report of the E2I Distributed Energy Resources Public/Private Partnership

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Developing Collaborative DER Programs: Working Tools for Stakeholders Report of the E2I Distributed Energy Resources Public/Private Partnership Technical Report Effective December 6, 2006, this report has been made publicly available in accordance with Section 734.3(b)(3) and published in accordance with Section 734.7 of the U.S. Export Administration Regulations. As a result of this publication, this report is subject to only copyright protection and does not require any license agreement from

  1. PROJECT PROFILE: CyDER: A Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smart Grids (SuNLaMP)

    Energy.gov [DOE]

    This project focuses on developing a modular, scalable, and interoperable tool for power system planning and operation that will seamlessly integrate with utilities’ existing tools to enable analysis of high penetration of distributed energy resources. The tool, Cyber Physical Co-simulation Platform for Distributed Energy Resources in Smart Grids (CyDER), will enhance current utility tools by providing a computationally efficient platform that will be capable of quasi-static time series simulation and smart PV inverter controls with in-feed data from real-time distribution sensor measurements.

  2. A class of the van Leer-type transport schemes and its application to the moisture transport in a general circulation model

    SciTech Connect

    Lin, Shian-Jiann; Chao, W.C.; Sud, Y.C.; Walker, G.K. )

    1994-07-01

    A generalized form of the second-order van Leer transport scheme is derived. Several constraints to the implied subgrid linear distribution are discussed. A very simple positive-definite scheme can be derived directly from the generalized form. A monotonic version of these scheme is applied to the Goddard Laboratory for Atmospheres (GLA) general circulation model (GCM) for the moisture transport calculations, replacing the original fourth-order center-differencing scheme. Comparisons with the original scheme are made in idealized tests as well as in a summer climate simulation using the full GLA GCM. A distinct advantage of the monotonic transport scheme is its ability to transport sharp gradients without producing spurious oscillations and unphysical negative mixing ratio. Within the context of low-resolution climate simulations, the aforementioned characteristics are demonstrated to be very beneficial in regions where cumulus convection is active. The model-produced precipitation pattern using the new transport scheme is more coherently organized both in time and in space, and correlates better with observations. The side effect of the filling algorithm used in conjunction with the original scheme is also discussed, in the context of idealized tests. The major weakness of the proposed transport scheme with a local monotonic constraint is its substantial implicit diffusion at low resolution. Alternative constraints are discussed to counter this problem. 34 refs., 13 figs., 1 tab.

  3. High-field magnetoresistance and de Haas--van Alphen effect in antiferromagnetic PrB sub 6 and NdB sub 6

    SciTech Connect

    Onuki, Y.; Umezawa, A.; Kwok, W.K.; Crabtree, G.W. ); Nishihara, M.; Yamazaki, T.; Omi, T.; Komatsubara, T. )

    1989-12-01

    The transport properties and the de Haas--van Alphen (dHvA) effect have been measured for antiferromagnetic PrB{sub 6} and NdB{sub 6}. The number of conduction electrons is approximately one per unit cell. The magnetoresistance shows the existence of open orbits, implying a multiply connected Fermi surface. The angular dependence of the magnetoresistance is roughly similar to that of the reference material, LaB{sub 6}. The dHvA data in PrB{sub 6} show both paramagnetic and antiferromagnetic Fermi surfaces. The antiferromagnetic Fermi surface arises from new magnetic Brillouin zone boundaries and antiferromagnetic gaps introduced by the magnetic order, and the paramagnetic Fermi surface from magnetic breakdown through the small antiferromagnetic gaps in high field. Hybridization between the conduction electrons and the {ital f} electrons has been observed through the cyclotron masses, which in PrB{sub 6} are three times larger than the corresponding masses of LaB{sub 6}. In NdB{sub 6} only the antiferromagnetic Fermi surface, quite different from those of LaB{sub 6} and PrB{sub 6}, has been observed.

  4. High field magnetoresistance and de Haas-van Alphen effect in antiferromagnetic PrB/sub 6/ and NdB/sub 6/

    SciTech Connect

    Onuki, Y.; Umezawa, A.; Kwok, W.K.; Crabtree, G.W.; Nishihara, M.; Yamazaki, T.; Omi, T.; Komatsubara, T.

    1987-08-01

    The transport properties and the de Haas-van Alphen (dHvA) effect have been measured for antiferromagnetic PrB/sub 6/ and NdB/sub 6/. The number of conduction electrons is approximately one per unit cell. The magnetoresistance shows the existence of open orbits implying a multiply connected Fermi surface. The angular dependence of the magnetoresistance is roughly similar to that of the reference material, LaB/sub 6/. The dHvA data in PrB/sub 6/ shows both paramagnetic and antiferromagnetic Fermi surfaces. The antiferromagnetic Fermi surface arises from new magnetic Brillouin zone boundaries and antiferromagnetic gaps introduced by the magnetic order, and the paramagnetic Fermi surface from magnetic breakdown through the small antiferromagnetic gaps in high field. Hybridization between the conduction electrons and the f electrons has been observed through the cyclotron masses, which in PrB/sub 6/ are three times larger than the corresponding masses of LaB/sub 6/. In NdB/sub 6/ only the antiferromagnetic Fermi surface, quite different from those of LaB/sub 6/ and PrB/sub 6/, has been observed. 26 refs., 10 figs., 3 tabs.

  5. Correlated Pc4-5 ULF waves, whistler-mode chorus, and pulsating aurora observed by the Van Allen Probes and ground-based systems

    DOE PAGES [OSTI]

    Jaynes, A. N.; Lessard, M. R.; Takahashi, K.; Ali, A. F.; Malaspina, D. M.; Michell, R. G.; Spanswick, E. L.; Baker, D. N.; Blake, J. B.; Cully, C.; et al

    2015-10-28

    Theory and observations have linked equatorial VLF waves with pulsating aurora for decades, invoking the process of pitch angle scattering of tens of keV electrons in the equatorial magnetosphere. Recently published satellite studies have strengthened this argument, by showing strong correlation between pulsating auroral patches and both lower-band chorus and tens of keV electron modulation in the vicinity of geosynchronous orbit. Additionally, a previous link has been made between Pc4–5 compressional pulsations and modulation of whistler-mode chorus using Time History of Events and Macroscale Interactions during Substorms. In the current study, we present simultaneous in situ observations of structured chorusmore » waves and an apparent field line resonance (in the Pc4–5 range) as a result of a substorm injection, observed by Van Allen Probes, along with ground-based observations of pulsating aurora. We demonstrate the likely scenario being one of substorm-driven Pc4–5 ULF pulsations modulating chorus waves, and thus providing the driver for pulsating particle precipitation into the Earth's atmosphere. Interestingly, the modulated chorus wave and ULF wave periods are well correlated, with chorus occurring at half the periodicity of the ULF waves. We also show, for the first time, a particular few-Hz modulation of individual chorus elements that coincides with the same modulation in a nearby pulsating aurora patch. As a result, such modulation has been noticed as a high-frequency component in ground-based camera data of pulsating aurora for decades and may be a result of nonlinear chorus wave interactions in the equatorial region.« less

  6. Correlated Pc4-5 ULF waves, whistler-mode chorus, and pulsating aurora observed by the Van Allen Probes and ground-based systems

    SciTech Connect

    Jaynes, A. N.; Lessard, M. R.; Takahashi, K.; Ali, A. F.; Malaspina, D. M.; Michell, R. G.; Spanswick, E. L.; Baker, D. N.; Blake, J. B.; Cully, C.; Donovan, E. F.; Kletzing, C. A.; Reeves, G. D.; Samara, M.; Spence, H. E.; Wygant, J. R.

    2015-10-28

    Theory and observations have linked equatorial VLF waves with pulsating aurora for decades, invoking the process of pitch angle scattering of tens of keV electrons in the equatorial magnetosphere. Recently published satellite studies have strengthened this argument, by showing strong correlation between pulsating auroral patches and both lower-band chorus and tens of keV electron modulation in the vicinity of geosynchronous orbit. Additionally, a previous link has been made between Pc4–5 compressional pulsations and modulation of whistler-mode chorus using Time History of Events and Macroscale Interactions during Substorms. In the current study, we present simultaneous in situ observations of structured chorus waves and an apparent field line resonance (in the Pc4–5 range) as a result of a substorm injection, observed by Van Allen Probes, along with ground-based observations of pulsating aurora. We demonstrate the likely scenario being one of substorm-driven Pc4–5 ULF pulsations modulating chorus waves, and thus providing the driver for pulsating particle precipitation into the Earth's atmosphere. Interestingly, the modulated chorus wave and ULF wave periods are well correlated, with chorus occurring at half the periodicity of the ULF waves. We also show, for the first time, a particular few-Hz modulation of individual chorus elements that coincides with the same modulation in a nearby pulsating aurora patch. As a result, such modulation has been noticed as a high-frequency component in ground-based camera data of pulsating aurora for decades and may be a result of nonlinear chorus wave interactions in the equatorial region.

  7. A polynomial approach to determining the van Everdingen-Hurst dimensionless variables P(t/sub d/) and Q(t/sub d/) for water encroachment modeling

    SciTech Connect

    Klins, M.A.; Bouchard, A.J.; Cable, C.L.

    1986-01-01

    Classical reservoir engineering reserve estimates and simulation studies for water-driven reservoirs have relied on the traditional van-Everdingen/Hurst approach for Carter/Tracy modification to estimate water encroachment. The predicated volume of water influxed into a reservoir is a function of either of two dimensionless variables, P(t/sub d/) or Q(t/sub d/), depending on which encroachment technique is employed. To estimate values of P(t/sub d/) or Q(t/sub d/), table lookup and interpolation between time entries, and for finite aquifers an additional interpolation between aquifer sizes, may be needed. The vE/H or C/T table lookup and interpolation approach holds several drawbooks. Included are (i) storage requirements for computer applications, (ii) cumbersome, time consuming application, (iii) accuracy questions due to interpolation, (iv) table limitations; finite aquifer/reservoir size ratios of less than ten, and (v) the Carter/Tracy approach requires derivatives of the P(t/sub d/) tabular values. This paper presents four sets of simple polynomials that are easy to implement in order to obtain accurate values of P(t/sub d/) of Q(t/sub d/) for either the finite or infinite radial aquifer case. Derivatives of the P(t/sub d/) polynomials have also been prepared. The average absolute error between polynomially determined values of P(t/sub d/) for finite and infinite aquifiers and the numerically correct solution is less than 0.03% and 0.02%, respectively. Similarly, average absolute errors between finite and infinite Q(t/sub d/) estimates and their numerically correct counterparts are less than 0.10% and 0.05%.

  8. Van Andel Research Institute, Los

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Vampire Power Is Scary All Year Round Vampire Power Is Scary All Year Round November 8, 2010 - 12:46pm Addthis Chris Stewart Senior Communicator at DOE's National Renewable Energy Laboratory Last week, U.S. Department of Energy Secretary Steven Chu posted information about slaying energy vampires on his Facebook page. (He also posted a picture of himself as a zombie, which is also is very scary!) Energy vampires are appliances that even when turned off utilize a small amount of electricity,

  9. Van Andel Research Institute, Los

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    model to study lung cancer September 14, 2015 LOS ALAMOS, N.M., Sept. 14, 2015-Scientists are developing a new tool to better study one of the deadliest types of lung cancer. ...

  10. vanDuin_ReaxFF

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    The second ReaxFF application connects with Second Harmonic Generation (SHG) studies, which indicate that protonation and deprotonation of surface SiOH groups are unimpeded in the ...

  11. Stefanie Van Wychen | Bioenergy | NREL

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Research Scientist - Biomass Analysis, National Renewable Energy Laboratory (NREL), National Bioenergy Center (NBC), 2013-present Research Technician - Biomass Analysis, NREL, NBC, ...

  12. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Crystallographic analyses of CocE-L169KG173Q, determined at1.6-angstrom resolution, suggest that stabilization involves enhanced domain-domain interactions involving van der ...

  13. Advanced Electrocatalysts for PEM Fuel Cells

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    MATERIALS-BY-DESIGN METALS M -OXIDES OXIDES Single Crystals Real Nano 3 Surface Structure ... Wang, van der Vliet,..., Markovic, Stamenkovic Nano Letters, Cover Article, 11(2011)919 ...

  14. Spectral Induced

    Office of Scientific and Technical Information (OSTI)

    ... SIP response at frequencies between 0.11000 Hz using a NI-4461 dynamic signal analyzer. ... C. H. van Der Weijden, 2005, Surface chemistry of disordered mackinawite (FeS): ...

  15. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    ... Tapia, Juan Carlos ; et al Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic ...

  16. Iran Thomas Auditorium, 8600

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Biology Matthias Scheffler Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany CNMS D D I I S S C C O O V V E E R R Y Y SEMINAR SERIES Abstract: Dispersive or van...

  17. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    Ware, Doreen (1) Wu, Xiao (1) Yoo, Shinjae (1) Zhang, Yian Biao (1) Zhu, Wei (1) van der ... Safiyh ; Wu, Xiao ; Ouyang, Liming ; Zhang, Yian Biao ; Stadler, Andrea ; McCorkle, ...

  18. Secretary Comments on the Selection of the Next Executive Director...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Washington, D.C. - The Governing Board of the International Energy Agency (IEA) today announced that their 28 members have selected Maria Van der Hoeven of the Netherlands, the ...

  19. Publications | ANSER Center | Argonne-Northwestern National Laboratory

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    W.; Negre, Christian F. A.; Garapati, Venkata K. R.; Schmuttenmaer, Charles A.; Batista, V. S.; Brudvig, G. W.; van der Est, Art; Journal of Materials Chemistry A 2015, A 3

  20. Final Technical Report: DE-FG02-08ER41562

    Office of Scientific and Technical Information (OSTI)

    G. Riess, M. W. Richmond, R. Romani, M. Smith, N. Takanashi, K. Tokita, K. van der ... S. W. Jha, H. Lampeitl, M. Sako, M. Smith, C. Zheng, R. C. Nichol, B. Bassett, R. ...

  1. Oxidation and crystal field effects in uranium (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    5, 2016 Title: Oxidation and crystal field effects in uranium Authors: Tobin, J. G. ; Yu, S.-W. ; Booth, C. H. ; Tyliszczak, T. ; Shuh, D. K. ; van der Laan, G. ; Sokaras, D. ;...

  2. Center for Nanophase Materials Sciences (CNMS) - Publications

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    in Good Solvent," Soft Matter 5 (9), 1897-1904 (2009). Arenholz, E.; van der Laan, G.; Yang, F.; Kemik, N.; Biegalski, M. D.; Christen, H. M.; Takamura, Y, "Magnetic Structure of...

  3. BPA-2016-00257-FOIA Request

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Dear Kim Winn, Born Dennis van der Winn Kim S CBPAl - CGI -Bl RE: Bonneville Power Administration software Friday, December 04, 2015 8:09:45 AM My ma iling address is: P.O. Box...

  4. The 19th ICFA Advanced Beam Dynamics Workshop on Future Light...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... One should follow the progress with the new guns currently under study, like the pulsed gun being developed at BNL and Eindhoven, and the Van der Wiel plasma gun. The studies of ...

  5. Microsoft PowerPoint - 19 Kevin Brown

    Office of Environmental Management (EM)

    EVALUATING WASTEFORM LEACHING AND PERFORMANCE DOE COMMUNITY OF PRACTICE (P&RA COP) ANNUAL TECHNICAL EXCHANGE MEETING GERMANTOWN, MARYLAND OCTOBER 19 AND 20, 2016 Kevin G. Brown 1 , David S. Kosson 1 , Janelle Branch Lewis 1 , Andrew C. Garrabrants 1 , Hans van der Sloot 2 , Paul Seignette 3 , J.C.L Meeussen 4 1 Vanderbilt University 2 Hans van der Sloot Consultancy 3 Energy Research Center of the Netherlands 4 Nuclear Research Group (Netherlands) SUMMARY OF MAJOR ACTIVITIES * Experimental -

  6. Evaluation and combined geophysical interpretations of NURE and related geoscience data in the Van Horn, Pecos, Marfa, Fort Stockton, Presidido, and Emory Peak quadrangles, Texas. Volume 1. Final report

    SciTech Connect

    Keller, G.R.; Hinze, W.J.; Aiken, C.L.V.; Goodell, P.C.; Roy, R.F.; Pingitore, N.E.

    1981-09-01

    This report (two volumes) is the culmination of a two-year study of the six Trans-Pecos Texas quadrangles (Van Horn, Pecos, Marfa, Fort Stockton, Presidio, and Emory Park) surveyed as part of the National Uranium Resource Evaluation (NURE) program. Volume I contains a discussion of the aeromagnetic, gravity and geochemical data, their processing, and their analysis. The geologic history and setting of the Trans-Pecos are discussed along with the uranium potential of the region. Uranium anomalies and occurrences characteristic of numerous different NURE classes are present in the study area, and information is presented on 33 drill holes into these targets. Volume II is a folio of maps reduced to a scale of 1:500,000. Geologic maps for each of the six quadrangles are included and the geophysical maps have been prepared to be overlays for the goelogic maps. In addition to the geologic maps, residual aeromagnetic anomaly, complete Bouguer gravity anomaly, flight line index, gravity station index, and anomaly interpretative maps were prepared for each quadrangle. A large suite of digitally processed maps of gravity and aeromagnetic data were prepared and are included in Volume II.

  7. Rapid enhancement of low energy (<100 eV) ion flux in response to interplanetary shocks based on two Van Allen Probes case studies: Implications for source regions and heating mechanisms

    DOE PAGES [OSTI]

    Yue, Chao; Li, Wen; Reeves, Geoffrey D.; Nishimura, Yukitoshi; Zong, Qiugang; Ma, Qianli; Bortnik, Jacob; Thorne, Richard M.; Spence, Harlan E.; Kletzing, Craig A.; et al

    2016-07-15

    Interactions between interplanetary (IP) shocks and the Earth's magnetosphere manifest many important space physics phenomena including low-energy ion flux enhancements and particle acceleration. In order to investigate the mechanisms driving shock-induced enhancement of low-energy ion flux, we have examined two IP shock events that occurred when the Van Allen Probes were located near the equator while ionospheric and ground observations were available around the spacecraft footprints. We have found that, associated with the shock arrival, electromagnetic fields intensified, and low-energy ion fluxes, including H+, He+, and O+, were enhanced dramatically in both the parallel and perpendicular directions. During the 2more » October 2013 shock event, both parallel and perpendicular flux enhancements lasted more than 20 min with larger fluxes observed in the perpendicular direction. In contrast, for the 15 March 2013 shock event, the low-energy perpendicular ion fluxes increased only in the first 5 min during an impulse of electric field, while the parallel flux enhancement lasted more than 30 min. In addition, ionospheric outflows were observed after shock arrivals. From a simple particle motion calculation, we found that the rapid response of low-energy ions is due to drifts of plasmaspheric population by the enhanced electric field. Furthermore, the fast acceleration in the perpendicular direction cannot solely be explained by E × B drift but betatron acceleration also plays a role. Adiabatic acceleration may also explain the fast response of the enhanced parallel ion fluxes, while ion outflows may contribute to the enhanced parallel fluxes that last longer than the perpendicular fluxes.« less

  8. Dodge B2500 dedicated CNG van

    SciTech Connect

    Eudy, L.

    2000-04-19

    The US Department of Energy (DOE) is promoting the use of alternative fuels and alternative fuel vehicles (AFVs). To support this activity, DOE has directed the National Renewable Energy Laboratory (NREL) to conduct projects to evaluate the performance and acceptability of light-duty AFVs. The authors tested a 1999 B2500 dedicated CNG Ram Wagon with a 5.2L V8 engine. The vehicle was run through a series of tests explained briefly in this fact sheet.

  9. NREL: Energy Sciences - Jao van de Lagemaat

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    worked as a postdoctoral researcher at NREL. His studies focused on charge transport and recombination in dye-sensitized solar cells. His papers in this field have proven seminal...

  10. Transesterification: Laboratory Analytical Procedure (LAP) Van...

    Office of Scientific and Technical Information (OSTI)

    Wychen, S.; Laurens, L. M. L. 09 BIOMASS FUELS; 59 BASIC BIOLOGICAL SCIENCES BIOMASS; ALGAE; LABORATORY ANALYTICAL PROCEDURES; LAPS; TOTAL LIPIDS; FATTY ACID METHYL ESTERS; FAME;...

  11. Noah Van Dam | Argonne National Laboratory

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Connecticut - - - - - - 1994-2016 Maine - - - - - - 1994-2016 Massachusetts - - - - - - 1994-2016 New Hampshire - - - - - - 1994-2016 Rhode Island - - - - - - 1994-2016 Vermont - - - - - - 1994-2016 Central Atlantic (PADD 1B) - - - - - - 1994-2016 Delaware - - - - - - 1994-2016 District of Columbia - - - - - - 1994-2016 Maryland - - - - - - 1994-2016 New Jersey - - - - - - 1994-2016 New York - - - - - - 1994-2016 Pennsylvania - - - - - - 1994-2016 Lower Atlantic (PADD 1C) - - - - - - 1994-2016

  12. Women @ Energy: Kerstin Kleese van Dam

    Office of Energy Efficiency and Renewable Energy (EERE)

    "Working in with different science domains means that there is never a dull moment. My technical abilities and creativity are consistently challenged by their evolving requirements, pushing to create new solutions that take us to the next level." Read more from Kerstin on her profile here.

  13. VanDoc_135908_1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... Market for New Coal Power Plant Technology 0 50 100 150 200 250 300 350 400 2000 2005 2010 2015 2020 2025 2030 2035 2040 2045 2050 Coal-Fired Plant Capacity (GW) EIA Projected Coal ...

  14. On coagulation mechanisms of charged nanoparticles produced by combustion of hydrocarbon and metallized fuels

    SciTech Connect

    Savel'ev, A. M.; Starik, A. M.

    2009-02-15

    The contributions of van der Waals, Coulomb, and polarization interactions between nanometersized particles to the particle coagulation rate in both free-molecular and continuum regimes are analyzed for particle charges of various magnitudes and signs. Analytical expressions are obtained for the coagulation rate constant between particles whose interaction in the free-molecular regime is described by a singular potential. It is shown that van der Waals and polarization forces significantly increase the coagulation rate between a neutral and a charged particle (by a factor of up to 10) and can even suppress the Coulomb repulsion between like-charged particles of widely different sizes.

  15. Verband der Deutschen Biokraftstoffindustrie VDB | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    interests of 19 members, who have at their disposal almost the entire national biodiesel production capacity in Germany (approx. 1.2m tons in 2004). Coordinates: 52.516074,...

  16. Electric dipole polarizabilities at imaginary frequencies for hydrogen, the alkali-metal, alkaline-earth, and noble gas atoms

    SciTech Connect

    Derevianko, Andrei Porsev, Sergey G. Babb, James F.

    2010-05-15

    The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline-earth atoms, and the noble gases are tabulated along with the resulting values of the atomic static polarizabilities, the atom-surface interaction constants, and the dispersion (or van der Waals) constants for the homonuclear and the heteronuclear diatomic combinations of the atoms.

  17. Extending vanLeer's Algorithm to Multiple Dimensions. (Conference...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Conference: MultiMat 2012 held September 2-6, 2013 in San Francisco, CA.; Related Information: Proposed for presentation at the MultiMat 2012 held September 2-6, ...

  18. Fleet DNA Project Data Summary Report for Delivery Vans

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Vehicles Reporting: 94 Generated: Thu Aug 07, 2014 of Days Included: 974 37 1 3 36 22 5 23 6 7 52 54 4 50 51 48 49 53 55 57 60 Deployment ID 0 20 40 60 80 94 Number of Vehicles ...

  19. Fleet DNA Project Data Summary Report for Service Vans

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    80% 100% of Vehicles Reporting: 4 of Days Included: 29 Generated: Mon Aug 18, 2014 33 35 Deployment ID 0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.0 Number of Vehicles Breakdown of ...

  20. Major General Hans A. Van Winkle Director of Civil Works

    Office of Legacy Management (LM)

    nuclear activities, including fabrication of nuclear fuel and nuclear research for the .4tomic Energy Commission (AEC) as part of the Nation' s early atomic energy program. ...

  1. Van Buren County, Iowa: Energy Resources | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Iowa Cantril, Iowa Douds, Iowa Farmington, Iowa Keosauqua, Iowa Leando, Iowa Milton, Iowa Mount Sterling, Iowa Stockport, Iowa Retrieved from "http:en.openei.orgw...

  2. Wave-driven butterfly distribution of Van Allen belt relativistic...

    Office of Scientific and Technical Information (OSTI)

    ... half-width df, a band between f and f (ref. 51). b2 2Bt2 VPdf erf v df ff (f - fm)' (df)2 . (4) here Bt2 is the wave amplitude in units of Tesla and erf is the error function. ...

  3. Wave-driven butterfly distribution of Van Allen belt relativistic...

    Office of Scientific and Technical Information (OSTI)

    He, Yihua 1 ; Baker, D. N. 4 ; Spence, H. E. 5 ; Funsten, H. O. 6 ; Blake, J. B. 7 + Show Author Affiliations Changsha Univ. of Science and Technology, Changsha (China). ...

  4. Isotopic Analysis At Nw Basin & Range Region (Kennedy & Van Soest...

    OpenEI (Open Energy Information) [EERE & EIA]

    ratios and active transtensional deformation indicates a deformation-enhanced permeability and that mantle fluids can penetrate the ductile lithosphere, even in regions where...

  5. Isotopic Analysis At Cascades Region (Kennedy & Van Soest, 2007...

    OpenEI (Open Energy Information) [EERE & EIA]

    ratios and active transtensional deformation indicates a deformation-enhanced permeability and that mantle fluids can penetrate the ductile lithosphere, even in regions where...

  6. A cohesive law for interfaces in graphene/hexagonal boron nitride heterostructure

    SciTech Connect

    Zhang, Chenxi; Lou, Jun; Song, Jizhou

    2014-04-14

    Graphene/hexagonal boron nitride (h-BN) heterostructure has showed great potential to improve the performance of graphene device. We have established the cohesive law for interfaces between graphene and monolayer or multi-layer h-BN based on the van der Waals force. The cohesive energy and cohesive strength are given in terms of area density of atoms on corresponding layers, number of layers, and parameters in the van der Waals force. It is found that the cohesive law in the graphene/multi-layer h-BN is dominated by the three h-BN layers which are closest to the graphene. The approximate solution is also obtained to simplify the expression of cohesive law. These results are very useful to study the deformation of graphene/h-BN heterostructure, which may have significant impacts on the performance and reliability of the graphene devices especially in the areas of emerging applications such as stretchable electronics.

  7. Photo-induced strengthening of weak bonding in noble gas dimers

    SciTech Connect

    Miyamoto, Yoshiyuki; Miyazaki, Takehide; Rubio, Angel

    2014-05-19

    We demonstrate through extensive first-principles time-dependent density functional calculations that attractive van der Waals interaction between closed-shell atoms can be enhanced by light with constant spatial intensity. We illustrate this general phenomenon for a He dimer as a prototypical case of complex van der Waals interactions and show that when excited by light with a frequency close to the 1s → 2p He-atomic transition, an attractive force larger than 7 pN is produced. This force gain is manifested as a larger acceleration of He-He contraction under an optical field. The concerted dynamical motions of the He atoms together with polarity switching of the charge-induced dipole cause the contraction of the dimer. These findings are relevant for the photo-induced control of weakly bonded molecular species, either in gas phase or in solution.

  8. Interpretation of long-range interatomic force

    SciTech Connect

    Buldum, A.; Ciraci, S.; Fong, C.Y.; Nelson, J.S.

    1999-02-01

    Recent direct mechanical measurements of atomic force microscopy showed that the force between the silicon tip and the silicon sample is long range in the attractive region and its magnitude at maximum is relatively smaller. These features disagree with previous theoretical predictions based on the {ital ab initio} calculations. We investigated the nature of forces between a silicon tip and the silicon (111)-(2{times}1) surface by performing first-principles pseudopotential and classical molecular dynamics calculations and by calculating the van der Waals interaction. The first two methods give forces that are short range in nature. Fair agreement between the experiment and theory is obtained when the van der Waals interaction is included. The effect of the tip induced deformation is analyzed. {copyright} {ital 1999} {ital The American Physical Society}

  9. Gamma irradiation effects in W films

    SciTech Connect

    Claro, Luiz H.; Santos, Ingrid A.; Silva, Cassia F.

    2013-05-06

    Using the van Der Pauw methodology, the surface resistivity of irradiated tungsten films deposited on Silicon substrate was measured. The films were exposed to {gamma} radiation using a isotopic {sup 60}Co source in three irradiation stages attaining 40.35 kGy in total dose. The obtained results for superficial resistivity display a time annealing features and their values are proportional to the total dose.

  10. SREL Reprint #3016

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    6 Endophytic Bacteria and their Potential Application to Improve the Phytoremediation of Contaminated Environments Chiara Mastretta1, Tanja Barac1, Jaco Vangronsveld1, Lee Newman2, Safiyh Taghavi3, and Daniel van der Lelie3 1Environmental Biology, Hasselt University, Agoralaan, Building D, B-3590 Diepenbeek, Belgium 2School of Public Health, 800 Sumter St., University of South Carolina, Columbia, SC 29208 USA 3Biology Department, Building 463, Brookhaven National Laboratory, Upton, NY

  11. Secretary Comments on the Selection of the Next Executive Director of the

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    International Energy Agency | Department of Energy Comments on the Selection of the Next Executive Director of the International Energy Agency Secretary Comments on the Selection of the Next Executive Director of the International Energy Agency March 11, 2011 - 12:00am Addthis Washington, D.C. - The Governing Board of the International Energy Agency (IEA) today announced that their 28 members have selected Maria Van der Hoeven of the Netherlands, the former Dutch Minister of the Economy, to

  12. Chemical Transformation - Joint Center for Energy Storage Research

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    February 9, 2015, Research Highlights First-Principles Study of Redox End-Members in Li-Sulfur Batteries Van der Waals-augmented density functional theory (vdW-DF), quasi-particle methods (G0W0), and continuum solvation techniques were used to predict several structural, thermodynamic, spectroscopic, electronic, and surface characteristics of solid-phase redox end-members in Li-S batteries. Read More Chemical Transformation January 27, 2015, Research Highlights A Highly Active Nanostructured

  13. Slide 1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Identified a new mechanism for exceptionally strong CO 2 binding in metal- organic frameworks Significance and Impact Surprising discovery of 50% absorption enhancement by tailoring organic components will guide materials design for carbon capture and storage Research Details - MOFs can selectively bind CO 2 over other species common in exhaust gas, making them desirable for carbon capture - Here, researchers quantitatively predicted CO 2 binding in a novel MOF using van der Waals- corrected

  14. Microsoft PowerPoint - 1 Kevin Brown

    Office of Environmental Management (EM)

    Program Update Interagency Steering Committee on Performance and Risk Assessment Community of Practice Annual Technical Exchange Meeting Richland, Washington December 15-16, 2015 Project Team Members Vanderbilt University & CRESP D. Kosson*, K.G. Brown*, A.C. Garrabrants, S. Mahadevan, J. Branch, F. Sanchez Savannah River National Laboratory (SRNL) C. Langton*; G. Flach*; H. Burns*; R. Seitz, S. Marra; F.G. Smith, III Energy Research Centre of The Netherlands (ECN) & CRESP H. van der

  15. Microsoft PowerPoint - 7 Kevin Brown

    Office of Environmental Management (EM)

    (CBP) Toolsets Kevin G. Brown Vanderbilt University and CRESP Cementitious Barriers Partnership Performance & Risk Assessment Community of Practice Technical Exchange Meeting December 11-12, 2014 Las Vegas NM Project Team Members Vanderbilt University & CRESP D. Kosson*, K.G. Brown*, S. Mahadevan, J. Branch, F. Sanchez Savannah River National Laboratory (SRNL) C. Langton*, G. Flach*, H. Burns*, R. Seitz, S. Marra Energy Research Centre of The Netherlands (ECN) & CRESP H. van der

  16. Research Highlights - Joint Center for Energy Storage Research

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    February 10, 2015, Research Highlights Electrolyte Genome Reveals New Instability Mechanism in Mg Electrolytes imulations of a matrix of Mg salt and solvent combinations revealed a strong tendency to ion pair formation. Close association of the salt anion and cation within the first solvation shell, even at modest concentrations. Read More Electrolyte Genome Multivalent Intercalation February 9, 2015, Research Highlights First-Principles Study of Redox End-Members in Li-Sulfur Batteries Van der

  17. Study of clusters using negative ion photodetachment spectroscopy

    SciTech Connect

    Zhao, Yuexing

    1995-12-01

    The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs{sup {minus}}. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

  18. Rotational and angular distributions of NO products from NO-Rg(Rg = He, Ne, Ar) complex photodissociation

    DOE PAGES [OSTI]

    Heather L. Holmes-Ross; Hall, Gregory E.; Valenti, Rebecca J.; Yu, Hua -Gen; Lawrance, Warren D.

    2016-01-29

    In this study, we present the results of an investigation into the rotational and angular distributions of the NO A~ state fragment following photodissociation of the NO-He, NO-Ne and NO-Ar van der Waals complexed excited via the A~ ← X~ transition. For each complex the dissociation is probed for several values of Ea, the available energy above the dissociation threshold.

  19. Parallel Molecular Dynamics Program for Molecules

    Energy Science and Technology Software Center

    1995-03-07

    ParBond is a parallel classical molecular dynamics code that models bonded molecular systems, typically of an organic nature. It uses classical force fields for both non-bonded Coulombic and Van der Waals interactions and for 2-, 3-, and 4-body bonded (bond, angle, dihedral, and improper) interactions. It integrates Newton''s equation of motion for the molecular system and evaluates various thermodynamical properties of the system as it progresses.

  20. NOVEL CONCEPTS FOR ISOTOPIC SEPARATION OF 3HE/4HE

    SciTech Connect

    Roy, L.; Nigg, H.; Watson, H.

    2012-09-04

    The research outlined below established theoretical proof-of-concept using ab initio calculations that {sup 3}He can be separated from {sup 4}He by taking advantage of weak van der Waals interactions with other higher molecular weight rare gases such as xenon. To the best of our knowledge, this is the only suggested method that exploits the physical differences of the isotopes using a chemical interaction.

  1. Microsoft Word - bang_abstract

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    fusion experiment on the Texas Petawatt Woosuk Bang Fusion Research Center The University of Texas at Austin Abstract When an intense, femtosecond pulse irradiates van der Waals bonded atomic clusters, the laser pulse energy can be absorbed very efficiently. This allows the laser to produce plasma with ion temperature higher than a few keV. When an energetic deuterium ion collides with another deuterium ion, a nuclear fusion reaction can occur, generating a 2.45 MeV neutron. By shooting

  2. NAMD

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    NAMD NAMD Description NAMD is a molecular dynamics (MD) program designed for parallel computation. Full and efficient treatment of electrostatic and van der Waals interactions are provided via the (O(N Log N) Particle Mesh Ewald algorithm. NAMD interoperates with CHARMM and X-PLOR as it uses the same force field and includes a rich set of MD features (multiple time stepping, constraints, and dissipatitve dynamics). How to Access NAMD NERSC uses modules to manage access to software. To use the

  3. Casimir Forces On A Silicon Micromechanical Chip (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Journal Article: Casimir Forces On A Silicon Micromechanical Chip Citation Details In-Document Search Title: Casimir Forces On A Silicon Micromechanical Chip Quantum fluctuations give rise to van der Waals and Casimir forces that dominate the interaction between electrically neutral objects at sub-micron separations. Under the trend of miniaturization, such quantum electrodynamical effects are expected to play an important role in micro- and nano-mechanical devices.

  4. Slide 1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    predict binding enthalpies of 14 small molecules in 10 unique isostructural metal-organic frameworks, M- MOF-74. 140 systems were elucidated quantitatively in the most rigorous and extensive ab initio study to date. Significance and Impact Newly-proposed MOFs and new understanding of MOF-adsorbate binding chemistry could lead to efficient and inexpensive removal of CO2 and other contaminants from gases mixtures (e.g. flue gas). Research Details - Our calculations employ a nonlocal van der Waals

  5. Supercomputers Help Identify Efficiency-Limiting Defects in LEDs

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Supercomputers Help Identify Efficiency-Limiting Defects in LEDs Supercomputers Help Identify Efficiency-Limiting Defects in LEDs July 18, 2016 Contact: Kathy Kincade, kkincade@lbl.gov, +1 510 495 2124 ChrisVanDerWalle PressReleaseImage A conceptual illustration of how defects in a crystal lattice might contribute to nonradiative recombination of electrons and holes in LEDs. Image: Peter Allen Light-emitting diodes (LEDs) have found firm footing in the lighting industry, not just for blue and

  6. Synthesis and Heterostructures of Monolayer Semiconductors | MIT-Harvard

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Center for Excitonics Synthesis and Heterostructures of Monolayer Semiconductors August 6, 2015 at 2pm/36-428 Yi-Hsien Lee Department of Materials Science and Engineering, National Tsing Hua University, Taiwan Yi-Hsien Lee Abstract: Monolayers of van der Waals (vdw) materials, such as graphene and MoS2, have been highlighted regarding both scientific and industrial aspects for novel physical phenomenon inherited from the reduced dimensionality. Layered transition metal dichalcogenides (TMD)

  7. Shock dynamics of phase diagrams

    SciTech Connect

    Moro, Antonio

    2014-04-15

    A thermodynamic phase transition denotes a drastic change of state of a physical system due to a continuous change of thermodynamic variables, as for instance pressure and temperature. The classical van der Waals equation of state is the simplest model that predicts the occurrence of a critical point associated with the gasliquid phase transition. Nevertheless, below the critical temperature theoretical predictions of the van der Waals theory significantly depart from the observed physical behaviour. We develop a novel approach to classical thermodynamics based on the solution of Maxwell relations for a generalised family of nonlocal entropy functions. This theory provides an exact mathematical description of discontinuities of the order parameter within the phase transition region, it explains the universal form of the equations of state and the occurrence of triple points in terms of the dynamics of nonlinear shock wave fronts. -- Highlights: A new generalisation of van der Waals equation of state. Description of phase transitions in terms of shock dynamics of state curves. Proof of the universality of equations of state for a general class of models. Interpretation of triple points as confluence of classical shock waves. Correspondence table between thermodynamics and nonlinear conservation laws.

  8. Wind speed power spectrum analysis for Bushland, Texas

    SciTech Connect

    Eggleston, E.D.

    1996-12-31

    Numerous papers and publications on wind turbulence have referenced the wind speed spectrum presented by Isaac Van der Hoven in his article entitled Power Spectrum of Horizontal Wind Speed Spectrum in the Frequency Range from 0.0007 to 900 Cycles per Hour. Van der Hoven used data measured at different heights between 91 and 125 meters above the ground, and represented the high frequency end of the spectrum with data from the peak hour of hurricane Connie. These facts suggest we should question the use of his power spectrum in the wind industry. During the USDA - Agricultural Research Service`s investigation of wind/diesel system power storage, using the appropriate wind speed power spectrum became a significant issue. We developed a power spectrum from 13 years of hourly average data, 1 year of 5 minute average data, and 2 particularly gusty day`s 1 second average data all collected at a height of 10 meters. While the general shape is similar to the Van der Hoven spectrum, few of his peaks were found in the Bushland spectrum. While higher average wind speeds tend to suggest higher amplitudes in the high frequency end of the spectrum, this is not always true. Also, the high frequency end of the spectrum is not accurately described by simple wind statistics such as standard deviation and turbulence intensity. 2 refs., 5 figs., 1 tab.

  9. Effects of Atomic Scale Roughness at Metal/insulator Interfaces on Metal Work Function

    SciTech Connect

    Ling, Sanliang; Watkins, M. B.; Shlyuger, Alexander L.

    2013-09-26

    We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values better than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.

  10. Role for Distributed Energy Resources (DER) in the Digital Economy

    SciTech Connect

    Key, Thomas S

    2007-11-01

    A large, and growing, part of the Nation's economy either serves or depends upon the information technology industry. These high-tech or "digital" enterprises are characterized by a dependence on electronic devices, need for completely reliable power supply, and intolerance to any power quality problems. In some cases these enterprises are densely populated with electronic loads and have very high energy usage per square foot. Serving these enterprises presents both electric power and equipment cooling challenges. Traditional electric utilities are often hard-pressed to deliver power that meets the stringent requirements of digital customers, and the economic and social consequences of a service quality or reliability problem can be large. New energy delivery and control options must be developed to effectively serve a digital economy. This report explores how distributed energy resources, partnerships between utility and customer to share the responsibility for service quality, innovative facility designs, higher energy efficiencies and waste-heat utilization can be coupled to meet the needs of a growing digital economy.

  11. Online Luminosity Measurement at CMS for Energy Frontier Physics after LS1

    SciTech Connect

    Stickland, David P.

    2015-09-20

    This proposal was directed towards the measurement of Bunch-by-Bunch and Total Luminosity in the CMS experiment using Single-Crystal Diamond (sCVD) installed close to the Interaction Point - known as the Fast Beam Conditions Monitor, or BCM1F detector. The proposal was successfully carried out and in February 2015 CMS installed its upgraded BCM1F detector. At first collisions in June 2015 the BCM1F was used as the primary luminometer, then in August 2015 a Van De Meer scan has been carried out and the detailed luminometer calibration is under study. In all aspects of performance measurement the upgraded detector has satisfied its design parameters and as an overview of its performance in this report will show, we have high expectations that the detector will be a powerful addition to the luminosity measurement at CMS and LHC. The proposed upgrade of BCM1F was a collaboration of CMS Institutes in Germany (DESY-Zeuthen) and the USA (Princeton) and of CERN itself.

  12. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect

    Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

  13. Role of spent shale in oil shale processing and the management of environmental residues. Final technical report, January 1979-May 1980

    SciTech Connect

    Hines, A.L.

    1980-08-15

    The adsorption of hydrogen sulfide on retorted oil shale was studied at 10, 25, and 60/sup 0/C using a packed bed method. Equilibrium isotherms were calculated from the adsorption data and were modeled by the Langmuir, Freundlich, and Polanyi equations. The isosteric heat of adsorption was calculated at three adsorbent loadings and was found to increase with increased loading. A calculated heat of adsorption less than the heat of condensation indicated that the adsorption was primarily due to Van der Waals' forces. Adsorption capacities were also found as a function of oil shale retorting temperature with the maximum uptake occurring on shale that was retorted at 750/sup 0/C.

  14. Light-Material Interactions in Energy Conversion - Energy Frontier Research

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Center (LMI-EFRC) 2016 2015 2014 2013 2012 2011 2010 Lectures & Tutorials Authorship Tools Publications 2016 image Precise Tuning of Surface Quenching for Luminescence Enhancement in Core-Shell Lanthanide-Doped Nanocrystals S. Fisher, N. Bronstein, J. K. Swabeck, E. M. Chan. P. A. Alivisatos Nano Lett. ASAP, (2016) DOI: 10.1021/acs.nanolett.6b03683 image Near-Unity Absorption in van der Waals Semiconductors for Ultrathin Optoelectronics D. Jariwala, A. R. Davoyan, G. Tagliabue, M. C.

  15. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    SciTech Connect

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.

  16. Structural Behaviour of Uranium Sulfide under High Pressure

    SciTech Connect

    Shareef, F.; Singh, S.; Gour, A.; Bhardwaj, P.; Sarwan, M.; Dubey, R. [High Pressure Research Lab, Department of Physics, Barkatullah University, Bhopal-462026 (India); Singh, R. K. [ITM University, Gurgaon, Haryana-122017 (India)

    2011-07-15

    The study of pressure induced structural phase transition of uranium sulphide, which crystallizes in rock salt (B1) structure, has been performed using the well described three body interaction model (TBIPM). Our present TBIP model consists of long range coulombic interaction, three body interactions, Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbor ions and the van der Waals interaction. The present results are in good agreement with the available experimental data on the phase transition pressure (Pt = 80.2 GPa). So it can be considered as an adequate and suitable model to perform high pressure studies.

  17. Stereospecific olefin polymerization catalysts

    DOEpatents

    Bercaw, J.E.; Herzog, T.A.

    1998-01-13

    A metallocene catalyst system is described for the polymerization of {alpha}-olefins to yield stereospecific polymers including syndiotactic, and isotactic polymers. The catalyst system includes a metal and a ligand of the formula shown wherein: R{sup 1}, R{sup 2}, and R{sup 3} are independently selected from the group consisting of hydrogen, C{sub 1} to C{sub 10} alkyl, 5 to 7 membered cycloalkyl, which in turn may have from 1 to 3 C{sub 1} to C{sub 10} alkyls as a substituent, C{sub 6} to C{sub 15} aryl or arylalkyl in which two adjacent radicals may together stand for cyclic groups having 4 to 15 carbon atoms which in turn may be substituted, or Si(R{sup 8}){sub 3} where R{sup 8} is selected from the group consisting of C{sub 1} to C{sub 10} alkyl, C{sub 6} to C{sub 15} aryl or C{sub 3} to C{sub 10} cycloalkyl; R{sup 4} and R{sup 6} are substituents both having van der Waals radii larger than the van der Waals radii of groups R{sup 1} and R{sup 3}; R{sup 5} is a substituent having a van der Waals radius less than about the van der Waals radius of a methyl group; E{sup 1}, E{sup 2} are independently selected from the group consisting of Si(R{sup 9}){sub 2}, Si(R{sup 9}){sub 2}--Si(R{sup 9}){sub 2}, Ge(R{sup 9}){sub 2}, Sn(R{sup 9}){sub 2}, C(R{sup 9}){sub 2}, C(R{sup 9}){sub 2}--C(R{sup 9}){sub 2}, where R{sup 9} is C{sub 1} to C{sub 10} alkyl, C{sub 6} to C{sub 15} aryl or C{sub 3} to C{sub 10} cycloalkyl; and the ligand may have C{sub S} or C{sub 1}-symmetry. Preferred metals are selected from the group consisting of group III, group IV, group V or lanthanide group elements. The catalysts are used to prepare stereoregular polymers including polypropylene from {alpha}-olefin monomers.

  18. Ionic radius of (CF{sub 3}SO{sub 2}){sub 3}C{sup {minus}} and applicability of Stokes law to its propylene carbonate solution

    SciTech Connect

    Ue, Makoto

    1996-11-01

    The ionic radius of (Cf{sub 3}SO{sub 2}){sub 3}C{+-}{sup {minus}} was calculated to be 0.375 nm from its van der Waals volume, which was obtained by molecular mechanics calculations with the aid of its crystallographic data. This radius was correlated with its single ion limiting molar conductivity in propylene carbonate at 25 C, and it was proven that this anion also nearly followed the behavior of perfect slip in Stokes law, as is observed for other popular anions for lithium battery applications.

  19. Quarkonium-nucleus bound states from lattice QCD

    SciTech Connect

    Beane, S.  R.; Chang, E.; Cohen, S.  D.; Detmold, W.; Lin, H. -W.; Orginos, K.; Parreño, A.; Savage, M.  J.

    2015-06-11

    Quarkonium-nucleus systems are composed of two interacting hadronic states without common valence quarks, which interact primarily through multi-gluon exchanges, realizing a color van der Waals force. We present lattice QCD calculations of the interactions of strange and charm quarkonia with light nuclei. Both the strangeonium-nucleus and charmonium-nucleus systems are found to be relatively deeply bound when the masses of the three light quarks are set equal to that of the physical strange quark. Extrapolation of these results to the physical light-quark masses suggests that the binding energy of charmonium to nuclear matter is B < 40 MeV.

  20. Energy Gaps and Interaction Blockade in Confined Quantum Systems

    SciTech Connect

    Capelle, K.; Borgh, M.; Kaerkkaeinen, K.; Reimann, S. M.

    2007-07-06

    We investigate universal properties of strongly confined particles that turn out to be dramatically different from what is observed for electrons in atoms and molecules. For a large class of harmonically confined systems, such as small quantum dots and optically trapped atoms, many-body particle addition and removal energies, and energy gaps, are accurately obtained from single-particle eigenvalues. Transport blockade phenomena are related to the derivative discontinuity of the exchange-correlation functional. This implies that they occur very generally, with Coulomb blockade being a particular realization of a more general phenomenon. In particular, we predict a van der Waals blockade in cold atom gases in traps.

  1. Physisorbed H{sub 2}@Cu(100) surface: Potential and spectroscopy

    SciTech Connect

    Bernard, Eddy; Houriez, Céline; Mitrushchenkov, Alexander O.; Guitou, Marie; Chambaud, Gilberte

    2015-02-07

    Using an embedding approach, a 2-D potential energy function has been calculated to describe the physisorption interaction of H{sub 2} with a Cu(100) surface. For this purpose, a cluster model of the system calculated with highly correlated wavefunctions is combined with a periodic Density-Functional-Theory method using van der Waals-DF2 functional. Rotational and vibrational energy levels of physisorbed H{sub 2}, as well as D{sub 2} and HD, are calculated using the 2D embedding corrected potential energy function. The calculated transitions are in a very good agreement with Electron-Energy-Loss-Spectroscopy observations.

  2. The nature of the interlayer interaction in bulk and few-layer phosphorus

    DOE PAGES [OSTI]

    Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; Guan, J.; Tomanek, David

    2015-11-02

    Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

  3. Thermodynamics: Frontiers and Foundations.

    Energy Science and Technology Software Center

    2009-07-27

    Version 00 Dr. J.D. Lewins has now released the following new book for free distribution: Thermodynamics: Frontiers and Foundations, Preface by Sir Alan Cottrell Introduction 1. Four-Square Foundations: The Laws of Thermodynamics 2. Maximum Entropy and Minimum Energy: The Master Functions and Equations 3. Ideal Gases and their Applications 4. Real Fluids and Some Applications 5. Van der Waals: A Model for Real Fluids 6. Surface Tension: Bubbles and Drops 7. Inert and Reactive Mixtures;more » An introduction to Chemical Thermodynamics 8. Radiation Thermodynamics: Solar Power Potential 9. Outposts of the Empire 10. A Glimpse into Statistical Thermodynamics Envoi« less

  4. Highly Anisotropic Thermal Expansion in Molecular Films of Dicarboxylic Fatty Acids

    SciTech Connect

    Tamam L.; Ocko B.; Kraack, H.; Sloutskin, E.; Deutsch, M.

    2012-05-25

    Angstrom-resolution x-ray measurements reveal the existence of two-dimensional (2D) crystalline order in molecularly thin films of surface-parallel-oriented fatty diacid molecules supported on a liquid mercury surface. The thermal expansion coefficients along the two unit cell vectors are found to differ 17-fold. The high anisotropy of the 2D thermal expansion and the crystalline coherence length are traced to the different bonding in the two directions: van der Waals normal to, and covalent plus hydrogen bonding along the molecular backbone axis. Similarities with, and differences from, negative thermal expansion materials are discussed.

  5. Asymmetric spectral broadening of modulated electrostatic ion-cyclotron waves

    SciTech Connect

    Koepke, M.E.; Alport, M.J.; Sheridan, T.E.; Amatucci, W.E.; Carroll, J.J. III

    1994-06-01

    Modulated, current-driven, electrostatic ion-cyclotron (CDEIC) waves are shown to exhibit amplitude and frequency modulation, spectral broadening, and time-averaged frequency pulling. The observed spectral broadening is asymmetric and sensitively dependent on the driving frequency. Qualitative features of the experimental data are reproduced by the forced van der Pol equation and are explainable using processes associated with driven self oscillations. These results may be relevant to ionospheric modification experiments involving the controlled modulation of the natural electrojet. 31 refs., 4 figs.

  6. Experimental study of the valence band of Bi2Se3

    SciTech Connect

    Gao, Yi-Bin; He, Bin; Parker, David; Androulakis, Ioannis; Heremans, Joseph P.

    2014-09-26

    The valence band of Bi2Se3 is investigated with Shubnikov - de Haas measurements, galvanomagnetic and thermoelectric transport. At low hole concentration, the hole Fermi surface is closed and box-like, but at higher concentrations it develops tube-like extensions that are open. The experimentally determined density-of-states effective mass is lighter than density-functional theory calculations predict; while we cannot give a definitive explanation for this, we suspect that the theory may lack sufficient precision to compute room-temperature transport properties, such as the Seebeck coefficient, in solids in which there are Van der Waals interlayer bonds.

  7. Experimental study of the valence band of Bi2Se3

    DOE PAGES [OSTI]

    Gao, Yi-Bin; He, Bin; Parker, David; Androulakis, Ioannis; Heremans, Joseph P.

    2014-09-26

    The valence band of Bi2Se3 is investigated with Shubnikov - de Haas measurements, galvanomagnetic and thermoelectric transport. At low hole concentration, the hole Fermi surface is closed and box-like, but at higher concentrations it develops tube-like extensions that are open. The experimentally determined density-of-states effective mass is lighter than density-functional theory calculations predict; while we cannot give a definitive explanation for this, we suspect that the theory may lack sufficient precision to compute room-temperature transport properties, such as the Seebeck coefficient, in solids in which there are Van der Waals interlayer bonds.

  8. Network Markup Language Base Schema version 1

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    GFD-R-P.206 NML-WG nml-wg@ogf.org Jeroen van der Ham, UvA (editor) Freek Dijkstra, SURFsara Roman Łapacz, PSNC Jason Zurawski, Internet2 May 2013 Network Markup Language Base Schema version 1 Status of This Document Grid Final Draft (GFD), Proposed Recommendation (R-P). Copyright Notice Copyright c Open Grid Forum (2008-2013). Some Rights Reserved. Distribution is unlim- ited. Abstract This document describes a set of normative schemas which allow the description of computer network topologies.

  9. Colloidosome like structures: self-assembly of silica microrods

    DOE PAGES [OSTI]

    Datskos, P.; Polizos, G.; Bhandari, M.; Cullen, D. A.; Sharma, J.

    2016-03-07

    Self-assembly of one-dimensional structures is attracting a great deal of interest because assembled structures can provide better properties compared to individual building blocks. We demonstrate silica microrod self-assembly by exploiting Pickering emulsion based strategy. Micron-sized silica rods were synthesized employing previously reported methods based on polyvinylpyrrolidone/ pentanol emulsion droplets. Moreover, rods self-assembled to make structures in the range of z10 40 mm. Smooth rods assembled better than segmented rods. Finally, the assembled structures were bonded by weak van der Waals forces.

  10. Hanford Blog Archive - Hanford Site

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    May 2010 May 27, 2010 Recovery Act Progress at Hanford Read the full report on ARRA progress (through 3/31) at the Hanford Site. May 25, 2010 Cleaning Up After The Cold War: Hanford's Tank Waste In a recent article for the Daily Kos, former Hanford radiochemist Page van der Linden explains the complexity and importance of tank waste retrieval and processing. May 24, 2010 Department of Energy Strengthens Management of the Waste Treatment Plant in Washington State U.S. Energy Secretary Steven Chu

  11. Stereospecific olefin polymerization catalysts

    DOEpatents

    Bercaw, John E.; Herzog, Timothy A.

    1998-01-01

    A metallocene catalyst system for the polymerization of .alpha.-olefins to yield stereospecific polymers including syndiotactic, and isotactic polymers. The catalyst system includes a metal and a ligand of the formula ##STR1## wherein: R.sup.1, R.sup.2, and R.sup.3 are independently selected from the group consisting of hydrogen, C.sub.1 to C.sub.10 alkyl, 5 to 7 membered cycloalkyl, which in turn may have from 1 to 3 C.sub.1 to C.sub.10 alkyls as a substituent, C.sub.6 to C.sub.15 aryl or arylalkyl in which two adjacent radicals may together stand for cyclic groups having 4 to 15 carbon atoms which in turn may be substituted, or Si(R.sup.8).sub.3 where R.sup.8 is selected from the group consisting of C.sub.1 to C.sub.10 alkyl, C.sub.6 to C.sub.15 aryl or C.sub.3 to C.sub.10 cycloalkyl; R.sup.4 and R.sup.6 are substituents both having van der Waals radii larger than the van der Waals radii of groups R.sup.1 and R.sup.3 ; R.sup.5 is a substituent having a van der Waals radius less than about the van der Waals radius of a methyl group; E.sup.1, E.sup.2 are independently selected from the group consisting of Si(R.sup.9).sub.2, Si(R.sup.9).sub.2 --Si(R.sup.9).sub.2, Ge(R.sup.9).sub.2, Sn(R.sup.9).sub.2, C(R.sup.9).sub.2, C(R.sup.9).sub.2 --C(R.sup.9).sub.2, where R.sup.9 is C.sub.1 to C.sub.10 alkyl, C.sub.6 to C.sub.15 aryl or C.sub.3 to C.sub.10 cycloalkyl; and the ligand may have C.sub.S or C.sub.1 -symmetry. Preferred metals are selected from the group consisting of group III, group IV, group V or lanthanide group elements. The catalysts are used to prepare stereoregular polymers including polypropylene from .alpha.-olefin monomers.

  12. Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

    SciTech Connect

    Albayrak, Cigdem Kosar, Basak; Odabasoglu, Mustafa; Bueyuekguengoer, Orhan

    2010-12-15

    The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H-{pi} interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.

  13. Sorptivity of rocks and soils of the van Genuchten-Mualem type

    SciTech Connect

    Zimmerman, R.W.; Bodvarsson, G.S.

    1991-06-01

    One hydrological process that will have great relevance to the performance of the proposed underground radioactive waste repository at Yucca Mountain, Nevada, is that of the absorption of water from a water-filled fracture into the adjacent unsaturated rock formation. The rate at which water is imbibed by a rock depends on the hydrological properties of the rock and on the initial saturation (or initial capillary suction) of the formation. The hydrological properties that affect imbibition are the relative permeability function and the capillary pressure function. These functions are often collectively referred to as the `characteristic functions` of the porous medium. For one-dimensional absorption, it can be shown that, regardless of the details of the characteristic functions, the total amount of water imbibed by the formation, per unit surface area, will be proportional to the square root of the elapsed time. Hence the ability of a rock or soil to imbibe water can be quantified by a parameter known as the sorptivity S, which is defined such that the cumulative volumetric liquid influx per unit area is given by Q = S{radical}t. The paper discusses the simplification of these characteristic functions of porous medium.

  14. Comments by Julie Crenshaw Van Fleet on DOE/SEA-04, Special Environmen...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    PM10, PM2.5, and SO2 in 20052006. This AERO report finds exceedances of the NAAQS standards for all these pollutants adjacent to the generating station in residential ...

  15. VanNessBauck (9-23-11) Fully Executed M439.pdf

    National Nuclear Security Administration (NNSA)

    Budget Formulations Process DOE M 140.1-1B 33001 Interface with the Defense Nuclear Facilities Safety Board DOE O 142.1 11304 Classified Visits Involving Foreign Nationals ...

  16. 10 Questions for a Computational Scientist: Kerstin Kleese-Van Dam

    Office of Energy Efficiency and Renewable Energy (EERE)

    Find out how she's using information and data to accelerate systems biology research and how she actively works her network -- through means such as LinkedIn, Facebook, joint conference participation and regular email contact -- to stay atop trends in the field.

  17. Major General Hans A. Van Winkle Director of Civil Works U.S...

    Office of Legacy Management (LM)

    The former Manhattan Engineer District (MED) and the former Atomic Energy Commission (AEC) used this site for atomic energy defense activities. Usage of these facilities ended ...

  18. Thirty-Six Month Evaluation of UPS Diesel Hybrid Electric Delivery Vans

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Technical Assistance from the Energy Department | Department of Energy Thirteen Alaska Community Efficiency Champions Selected to Receive Technical Assistance from the Energy Department Thirteen Alaska Community Efficiency Champions Selected to Receive Technical Assistance from the Energy Department April 26, 2016 - 12:58pm Addthis Village of Chefornak, Alaska. Photo from Lovina Tunuchuk, flickr Village of Chefornak, Alaska. Photo from Lovina Tunuchuk, flickr Rebuilding a home in Galena,

  19. Major General Hans A. Van Winkle Director of Civil Works U.S...

    Office of Legacy Management (LM)

    The contaminants of concern from AEC activities might include industrial chemicals (explosives. explosive residues. metals. beryllium. Solvents, fuel oil. acids. bases. etc.) and ...

  20. Data Assimilation J. S. Van Baelen(a) National Center for Atmospheric...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ... through the different (a) Personal communication, 1990. 93 ARM Science Meeting Gage, K. ... of internal gravity wave motions in the troposphere and stratosphere with the MU radar. ...

  1. Jeffrey Van Humbeck | Center for Gas SeparationsRelevant to Clean...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Email: jvh at mit.edu B.Sc in Chemistry (Honours), University of Calgary MA and PhD in Chemistry, Princeton University EFRC research: Covalent organic frameworks (COFs) possess...

  2. Fact #704: December 5, 2011 Fuel Consumption Standards for New Heavy Pickups and Vans

    Energy.gov [DOE]

    In September 2011 the National Highway Traffic Safety Administration issued the final rule to set standards regulating the fuel use of new vehicles heavier than 8,500 lbs. gross vehicle weight....

  3. Instrument fieldsclose.sdr

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Radar Van GP Van BBSS Cart RWP Met Twr ECOR Radiometry Stands PWR Module 25m

  4. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    SciTech Connect

    Al-Hamdani, Yasmine S.; Alf, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2014-10-22

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B?N?H?) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

  5. CuInP2S6 Room Temperature Layered Ferroelectric

    SciTech Connect

    Belianinov, Alex; He, Qian; Dziaugys, Andrius; Maksymovych, Petro; Eliseev, Eugene; Borisevich, Albina Y.; Morozovska, Anna N.; Banys, Juras; Vysochanskii, Yulian; Kalinin, Sergei V.

    2015-05-01

    In this paper, we explore ferroelectric properties of cleaved 2-D flakes of copper indium thiophosphate, CuInP2S6 (CITP), and probe size effects along with limits of ferroelectric phase stability, by ambient and ultra high vacuum scanning probe microscopy. CITP belongs to the only material family known to display ferroelectric polarization in a van der Waals, layered crystal at room temperature and above. Our measurements directly reveal stable, ferroelectric polarization as evidenced by domain structures, switchable polarization, and hysteresis loops. We found that at room temperature the domain structure of flakes thicker than 100 nm is similar to the cleaved bulk surfaces, whereas below 50 nm polarization disappears. We ascribe this behavior to a well-known instability of polarization due to depolarization field. Furthermore, polarization switching at high bias is also associated with ionic mobility, as evidenced both by macroscopic measurements and by formation of surface damage under the tip at a bias of 4 V—likely due to copper reduction. Mobile Cu ions may therefore also contribute to internal screening mechanisms. Finally, the existence of stable polarization in a van-der-Waals crystal naturally points toward new strategies for ultimate scaling of polar materials, quasi-2D, and single-layer materials with advanced and nonlinear dielectric properties that are presently not found in any members of the growing “graphene family”.

  6. CuInP2S6 Room Temperature Layered Ferroelectric

    DOE PAGES [OSTI]

    Belianinov, Alex; He, Qian; Dziaugys, Andrius; Maksymovych, Petro; Eliseev, Eugene; Borisevich, Albina Y.; Morozovska, Anna N.; Banys, Juras; Vysochanskii, Yulian; Kalinin, Sergei V.

    2015-05-01

    In this paper, we explore ferroelectric properties of cleaved 2-D flakes of copper indium thiophosphate, CuInP2S6 (CITP), and probe size effects along with limits of ferroelectric phase stability, by ambient and ultra high vacuum scanning probe microscopy. CITP belongs to the only material family known to display ferroelectric polarization in a van der Waals, layered crystal at room temperature and above. Our measurements directly reveal stable, ferroelectric polarization as evidenced by domain structures, switchable polarization, and hysteresis loops. We found that at room temperature the domain structure of flakes thicker than 100 nm is similar to the cleaved bulk surfaces,more » whereas below 50 nm polarization disappears. We ascribe this behavior to a well-known instability of polarization due to depolarization field. Furthermore, polarization switching at high bias is also associated with ionic mobility, as evidenced both by macroscopic measurements and by formation of surface damage under the tip at a bias of 4 V—likely due to copper reduction. Mobile Cu ions may therefore also contribute to internal screening mechanisms. Finally, the existence of stable polarization in a van-der-Waals crystal naturally points toward new strategies for ultimate scaling of polar materials, quasi-2D, and single-layer materials with advanced and nonlinear dielectric properties that are presently not found in any members of the growing “graphene family”.« less

  7. Numerical studies of a plasma diode with external forcing

    SciTech Connect

    Rekaa, V. L.; Pecseli, H. L.; Trulsen, J. K.

    2012-08-15

    With reference to laboratory Q-machine studies we analyze the dynamics of a plasma diode under external forcing. Assuming a strong axial magnetic field, the problem is analyzed in one spatial dimension by a particle-in-cell code. The cathode is assumed to be operated in electron rich conditions, supplying an abundance of electrons. We compare different forcing schemes with the results obtained by solving the van der Pol equation. In one method of forcing we apply an oscillation in addition to the DC end plate bias and consider both amplitude and frequency variations. An alternative method of perturbation consists of modelling an absorbing grid at some internal position. Also in this case we can have a constant frequency with varying amplitude or alternatively an oscillation with chirped frequency but constant amplitude. We find that the overall features of the forced van der Pol equation are recovered, but the details in the plasma response need more attention to the harmonic responses, requiring extensions of the model equation. The analysis is extended by introducing collisional effects, where we emphasize charge exchange collisions of ions, since these processes usually have the largest cross sections and give significant modifications of the diode performance. In particular we find a reduction in oscillator frequency, although a linear scaling of the oscillation time with the system length remains also in this case.

  8. Browse by Discipline -- E-print Network Subject Pathways: Fission...

    Office of Scientific and Technical Information (OSTI)

    V W X Y Z van Benthem, Johan (Johan van Benthem) - Institute for Logic Language and Computation, Universiteit van Amsterdam Van Cleave, Nancy K. (Nancy K. Van Cleave) - Department ...

  9. Dynamic mosaicism involving an unstable supernumerary der(22) chromosome in cat eye syndrome

    SciTech Connect

    Urioste, M.; Visedo, G.; Sanchis, A.; Sentis, C.; Villa, A.; Ludena, P.; Hortigueela, J.L.; Martinez-Frias, M.L.; Fernandez-Piqueras, J.

    1994-01-01

    The authors have studied a girl, her sister and her mother who had a supernumerary marker chromosome in mosaicism. The marker was studied by cytogenetic methods and nonisotopic in situ hybridization with the single D22S9 DNA probe which maps to 22q11. The supernumerary chromosome was derived from chromosome 22 and it did not present the same morphology in all the cells. At least 5 distinct types of the marker chromosome were detected and some of them were probably derived from each other (dynamic mosaicism). The proposita had an MCA pattern consistent with mild cat eye syndrome, while her sister and her mother had some of the manifestations described in this syndrome. A specific correlation could be established between phenotype and karyotype. 16 refs., 6 figs.

  10. Advancing Plug In Hybrid Technology and Flex Fuel Application on a Chrysler Mini-Van PHEV DOE Funded Project

    Energy.gov [DOE]

    2011 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation

  11. Applying the cold plasma dispersion relation to whistler mode chorus waves: EMFISIS wave measurements from the Van Allen Probes

    DOE PAGES [OSTI]

    Hartley, D. P.; Chen, Y.; Kletzing, C. A.; Denton, M. H.; Kurth, W. S.

    2015-02-17

    Most theoretical wave models require the power in the wave magnetic field in order to determine the effect of chorus waves on radiation belt electrons. However, researchers typically use the cold plasma dispersion relation to approximate the magnetic wave power when only electric field data are available. In this study, the validity of using the cold plasma dispersion relation in this context is tested using Electric and Magnetic Field Instrument Suite and Integrated Science (EMFISIS) observations of both the electric and magnetic spectral intensities in the chorus wave band (0.1–0.9 fce). Results from this study indicate that the calculated wavemore » intensity is least accurate during periods of enhanced wave activity. For observed wave intensities >10⁻³ nT², using the cold plasma dispersion relation results in an underestimate of the wave intensity by a factor of 2 or greater 56% of the time over the full chorus wave band, 60% of the time for lower band chorus, and 59% of the time for upper band chorus. Hence, during active periods, empirical chorus wave models that are reliant on the cold plasma dispersion relation will underestimate chorus wave intensities to a significant degree, thus causing questionable calculation of wave-particle resonance effects on MeV electrons.« less

  12. Applying the cold plasma dispersion relation to whistler mode chorus waves: EMFISIS wave measurements from the Van Allen Probes

    SciTech Connect

    Hartley, D. P.; Chen, Y.; Kletzing, C. A.; Denton, M. H.; Kurth, W. S.

    2015-02-17

    Most theoretical wave models require the power in the wave magnetic field in order to determine the effect of chorus waves on radiation belt electrons. However, researchers typically use the cold plasma dispersion relation to approximate the magnetic wave power when only electric field data are available. In this study, the validity of using the cold plasma dispersion relation in this context is tested using Electric and Magnetic Field Instrument Suite and Integrated Science (EMFISIS) observations of both the electric and magnetic spectral intensities in the chorus wave band (0.1–0.9 fce). Results from this study indicate that the calculated wave intensity is least accurate during periods of enhanced wave activity. For observed wave intensities >10⁻³ nT², using the cold plasma dispersion relation results in an underestimate of the wave intensity by a factor of 2 or greater 56% of the time over the full chorus wave band, 60% of the time for lower band chorus, and 59% of the time for upper band chorus. Hence, during active periods, empirical chorus wave models that are reliant on the cold plasma dispersion relation will underestimate chorus wave intensities to a significant degree, thus causing questionable calculation of wave-particle resonance effects on MeV electrons.

  13. Interim Project Results: United Parcel Service's Second-Generation Hybrid-Electric Delivery Vans (Fact Sheet), Vehicle Technologies Program (VTP)

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs Intergovernmental Programs The Office of Environmental Management supports, by means of grants and cooperative agreements, a number of

  14. Advancing Plug In Hybrid Technology and Flex Fuel Application on a Chrysler Mini-Van PHEV DOE Funded Project

    Office of Energy Efficiency and Renewable Energy (EERE)

    2012 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting

  15. Eighteen-Month Final Evaluation of UPS Second Generation Diesel...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    ... Motor Synchronous brushless, permanent magnet Continuous power, 26 kW Peak power, 44 kW ... Van model P100H step van P100D step van Van model year 2010 2010 Engine manufacturer and ...

  16. Thirty-Six Month Evaluation of UPS Diesel Hybrid Electric Delivery...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    ... Motor Synchronous brushless, permanent magnet Continuous power, 26 kW Peak power, 44 kW ... Van model P70H step van P70D step van Van model year 2007 2006 Engine manufacturer and ...

  17. Epitaxial lift-off for solid-state cavity quantum electrodynamics

    SciTech Connect

    Greuter, Lukas; Najer, Daniel; Kuhlmann, Andreas V.; Starosielec, Sebastian; Warburton, Richard J.; Valentin, Sascha R.; Ludwig, Arne; Wieck, Andreas D.

    2015-08-21

    We demonstrate an approach to incorporate self-assembled quantum dots into a Fabry-Pérot-like microcavity. Thereby, a 3λ/4 GaAs layer containing quantum dots is epitaxially removed and attached by van der Waals bonding to one of the microcavity mirrors. We reach a finesse as high as 4100 with this configuration limited by the reflectivity of the dielectric mirrors and not by scattering at the semiconductor-mirror interface, demonstrating that the epitaxial lift-off procedure is a promising procedure for cavity quantum electrodynamics in the solid state. As a first step in this direction, we demonstrate a clear cavity-quantum dot interaction in the weak coupling regime with a Purcell factor in the order of 3. Estimations of the coupling strength via the Purcell factor suggest that we are close to the strong coupling regime.

  18. Anion separation with metal-organic frameworks

    SciTech Connect

    Custelcean, Radu; Moyer, Bruce A

    2007-01-01

    The application of metal-organic frameworks (MOFs) to anion separations with a special emphasis on anion selectivity is reviewed. The coordination frameworks are classified on the basis of the main interactions to the included anion, from weak and non-specific van der Waals forces to more specific interactions such as coordination to Lewis acid metal centers or hydrogen bonding. The importance of anion solvation phenomena to the observed anion selectivities is highlighted, and strategies for reversing the Hofmeister bias that favors large, less hydrophilic anions, and for obtaining peak selectivities based on shape recognition are delineated. Functionalization of the anion-binding sites in MOFs with strong and directional hydrogen-bonding groups that are complementary to the included anion, combined with organizational rigidity of the coordination framework, appears to be the most promising approach for achieving non-Hofmeister selectivity.

  19. Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites

    SciTech Connect

    Jones, Andrew J.; Iglesia, Enrique

    2014-11-03

    Mechanistic interpretations of rates and in situ IR spectra combined with density functionals that account for van der Waals interactions of intermediates and transition states within confining voids show that associative routes mediate the formation of dimethyl ether from methanol on zeolitic acids at the temperatures and pressures of practical dehydration catalysis. Methoxy-mediated dissociative routes become prevalent at higher temperatures and lower pressures, because they involve smaller transition states with higher enthalpy, but also higher entropy, than those in associative routes. These enthalpyentropy trade-offs merely reflect the intervening role of temperature in activation free energies and the prevalence of more complex transition states at low temperatures and high pressures. This work provides a foundation for further inquiry into the contributions of H-bonded methanol and methoxy species in homologation and hydrocarbon synthesis reactions from methanol.

  20. Ionization of Rb Rydberg atoms in the attractive nsnp dipole-dipole potential

    SciTech Connect

    Park, Hyunwook; Shuman, E. S.; Gallagher, T. F.

    2011-11-15

    We have observed the ionization of a cold gas of Rb Rydberg atoms which occurs when nsns van der Waals pairs of ns atoms of n{approx_equal} 40 on a weakly repulsive potential are transferred to an attractive dipole-dipole nsnp potential by a microwave transition. Comparing the measurements to a simple model shows that the initial 300-{mu}K thermal velocity of the atoms plays an important role. Excitation to a repulsive dipole-dipole potential does not lead to more ionization on a 15-{mu}s time scale than leaving the atoms in the weakly repulsive nsns state. This observation is slightly surprising since a radiative transition must occur to allow ionization in the latter case. Finally, by power broadening of the microwave transition, to allow transitions from the initial nsns state to the nsnp state over a broad range of internuclear spacings, it is possible to accelerate markedly the evolution to a plasma.

  1. High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic Graphene Analogue

    SciTech Connect

    Sheberla, Dennis; Sun, Lei; Blood-Forsythe, Martin A.; Er, Süleyman; Wade, Casey R.; Brozek, Carl K.; Aspuru-Guzik, Alán; Dinc,; #259; Mircea,

    2014-09-22

    Reaction of 2,3,6,7,10,11-hexaaminotriphenylene with Ni2+ in aqueous NH3 solution under aerobic conditions produces Ni3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene), a new two-dimensional metal–organic framework (MOF). The new material can be isolated as a highly conductive black powder or dark blue-violet films. Two-probe and van der Pauw electrical measurements reveal bulk (pellet) and surface (film) conductivity values of 2 and 40 S·cm–1, respectively, both records for MOFs and among the best for any coordination polymer.

  2. VOLATILE TRANSPORT INSIDE SUPER-EARTHS BY ENTRAPMENT IN THE WATER-ICE MATRIX

    SciTech Connect

    Levi, A.; Podolak, M.; Sasselov, D.

    2013-05-20

    Whether volatiles can be entrapped in a background matrix composing planetary envelopes and be dragged via convection to the surface is a key question in understanding atmospheric fluxes, cycles, and composition. In this paper, we consider super-Earths with an extensive water mantle (i.e., water planets), and the possibility of entrapment of methane in their extensive water-ice envelopes. We adopt the theory developed by van der Waals and Platteeuw for modeling solid solutions, often used for modeling clathrate hydrates, and modify it in order to estimate the thermodynamic stability field of a new phase called methane filled ice Ih. We find that in comparison to water ice VII the filled ice Ih structure may be stable not only at the high pressures but also at the high temperatures expected at the core-water mantle transition boundary of water planets.

  3. Atomically Thin Heterostructures Based on Single-Layer Tungsten Diselenide and Graphene [Plus Supplemental Information

    SciTech Connect

    Lin, Yu-Chuan; Chang, Chih-Yuan S.; Ghosh, Ram Krishna; Li, Jie; Zhu, Hui; Addou, Rafik; Diaconescu, Bogdan; Ohta, Taisuke; Peng, Xin; Lu, Ning; Kim, Moon J.; Robinson, Jeremy T.; Wallace, Robert M.; Mayer, Theresa S.; Datta, Suman; Li, Lain-Jong; Robinson, Joshua A.

    2014-11-10

    Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. We report the direct growth of highly crystalline, monolayer tungsten diselenide (WSe2) on epitaxial graphene (EG). Raman spectroscopy and photoluminescence confirms high-quality WSe2 monolayers; while transmission electron microscopy shows an atomically sharp interface and low energy electron diffraction confirms near perfect orientation between WSe2 and EG. Vertical transport measurements across the WSe2/EG heterostructure provides evidence that a tunnel barrier exists due to the van der Waals gap, and is supported by density functional theory that predicts a 1.6 eV barrier for transport from WSe2 to graphene.

  4. Toward crystal design in organic conductors and superconductors.

    SciTech Connect

    Geiser, U.

    1999-04-23

    We have seen that many different types of intermolecular interactions in organic conducting cation radical salts. Hydrogen bonding between the donor molecules and the anions is weak but not negligible. The ionic Madelung energy is insufficient to completely intersperse anions and cations, thus the layers favored by the van der Waals interactions remain intact. The search for new conducting and superconducting salts has been mainly by trial-and-error methods, even though simple substitutions have been employed in order to obtain isostructural analogs of successful (e.g., superconducting) salts. However, even seemingly minor substitutions sometimes destroy the packing type, and different crystal structures result. Simulations with the aim at predicting crystal structures have not succeeded, mainly because the different interaction types are of comparable energy, and the delocalized and partial charges render the calculations of the ionic terms extremely unreliable. Clearly, the development of suitable crystal modeling techniques with predictive capabilities is one of the great needs of the field.

  5. Thermoelectric properties of nano-meso-micro β-MnO₂ powders as a function of electrical resistance

    DOE PAGES [OSTI]

    Hedden, Morgan; Francis, Nick; Haraldsen, Jason T.; Ahmed, Towfiq; Constantin, Costel

    2015-07-15

    Particle sizes of manganese oxide (β-MnO₂) powders were modified by using a mortar and pestle ground method for period of times that varied between 15–60 min. Particle size versus ground time clearly shows the existence of a size-induced regime transition (i.e., regime I and II). Thermoelectric properties of β-MnO₂ powders as a function of electrical resistance in the range of RP = 10 - 80Ω were measured. Based on the data presented, we propose a model for the β-MnO₂ system in which nanometer-scale MnO₂ crystallites bond together through weak van der Waals forces to form larger conglomerates that span inmore » size from nanometer to micrometer scale.« less

  6. Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

    SciTech Connect

    Kikkinides, E. S.; Monson, P. A.

    2015-03-07

    Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

  7. Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo

    SciTech Connect

    Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M.; Pierleoni, Carlo; Ceperley, David M.; Morales, Miguel A.

    2014-05-01

    The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both the liquid-liquid phase transition and the solid insulator-to-metal transition in dense hydrogen. To identify the most accurate functional for dense hydrogen applications, we systematically benchmark some of the most commonly used functionals using quantum Monte Carlo. By considering several measures of functional accuracy, we conclude that the van der Waals and hybrid functionals significantly outperform local density approximation and Perdew-Burke-Ernzerhof. We support these conclusions by analyzing the impact of functional choice on structural optimization in the molecular solid, and on the location of the liquid-liquid phase transition.

  8. On the kinetic barriers of graphene homo-epitaxy

    SciTech Connect

    Zhang, Wei; Yu, Xinke; Xie, Ya-Hong; Cahyadi, Erica; Ratsch, Christian

    2014-12-01

    The diffusion processes and kinetic barriers of individual carbon adatoms and clusters on graphene surfaces are investigated to provide fundamental understanding of the physics governing epitaxial growth of multilayer graphene. It is found that individual carbon adatoms form bonds with the underlying graphene whereas the interaction between graphene and carbon clusters, consisting of 6 atoms or more, is very weak being van der Waals in nature. Therefore, small carbon clusters are quite mobile on the graphene surfaces and the diffusion barrier is negligibly small (?6?meV). This suggests the feasibility of high-quality graphene epitaxial growth at very low growth temperatures with small carbon clusters (e.g., hexagons) as carbon source. We propose that the growth mode is totally different from 3-dimensional bulk materials with the surface mobility of carbon hexagons being the highest over graphene surfaces that gradually decreases with further increase in cluster size.

  9. [Roles of additives and surface control in slurry atomization

    SciTech Connect

    Tsai, S.C.

    1992-06-01

    As reported in the quarterly report of March of 1992, the relative viscosity of a Newtonian Coal Water Slurry (CWS) in the presence of an anionic polymeric dispersant is an order of magnitude higher than the prediction of the well established Krieger-Dougherty Equation which describes the relative viscosity of a non-aggregated Newtonian suspension as a function of particle volume fraction. Note that the anionic dispersant is used in such a quantity that the resulting interparticle electrostatic repulsion counter-balances the interparticle van der Waals attraction. Investigation continues to determine the mechanisms of such excess energy dissipation under shear. New experimental results are presented in this report to verify the role of the anionic polymeric dispersant in such excess energy dissipation of CWS.

  10. [Roles of additives and surface control in slurry atomization]. Quarterly report

    SciTech Connect

    Tsai, S.C.

    1992-06-01

    As reported in the quarterly report of March of 1992, the relative viscosity of a Newtonian Coal Water Slurry (CWS) in the presence of an anionic polymeric dispersant is an order of magnitude higher than the prediction of the well established Krieger-Dougherty Equation which describes the relative viscosity of a non-aggregated Newtonian suspension as a function of particle volume fraction. Note that the anionic dispersant is used in such a quantity that the resulting interparticle electrostatic repulsion counter-balances the interparticle van der Waals attraction. Investigation continues to determine the mechanisms of such excess energy dissipation under shear. New experimental results are presented in this report to verify the role of the anionic polymeric dispersant in such excess energy dissipation of CWS.

  11. Graphene folding on flat substrates

    SciTech Connect

    Chen, Xiaoming; Zhao, Yadong; Ke, Changhong; Zhang, Liuyang; Wang, Xianqiao

    2014-10-28

    We present a combined experimental-theoretical study of graphene folding on flat substrates. The structure and deformation of the folded graphene sheet are experimentally characterized by atomic force microscopy. The local graphene folding behaviors are interpreted based on nonlinear continuum mechanics modeling and molecular dynamics simulations. Our study on self-folding of a trilayer graphene sheet reports a bending stiffness of about 6.57?eV, which is about four times the reported values for monolayer graphene. Our results reveal that an intriguing free sliding phenomenon occurs at the interlayer van der Waals interfaces during the graphene folding process. This work demonstrates that it is a plausible venue to quantify the bending stiffness of graphene based on its self-folding conformation on flat substrates. The findings reported in this work are useful to a better understanding of the mechanical properties of graphene and in the pursuit of its applications.

  12. Antisite Defects in Layered Multiferroic CuCr0.9In0.1P2S6

    DOE PAGES [OSTI]

    He, Qian; Belianinov, Alex; Dziaugys, Andrius; Maksymovych, Petro; Vysochanskii, Yulian; Kalinin, Sergei V.; Borisevich, Albina Y.

    2015-10-06

    The CuCr1-xInxP2S6 system represents a large family of metal chalcogenophosphates that are unique and promising candidates for 2D materials with functionalities such as ferroelectricity. We carried out detailed microstructural and chemical characterization of these compounds using aberration-corrected STEM, in order to understand the origin of these different ordering phenomena. Quantitative STEM-HAADF imaging and analysis identified the stacking order of an 8-layer thin flake, which leads to the identification of anti-site In3+(Cu+) doping. We believe that these findings will pave the way towards understanding the ferroic coupling phenomena in van der Waals lamellar compounds, as well as the potential applications inmore » 2-D electronics.« less

  13. Antisite Defects in Layered Multiferroic CuCr0.9In0.1P2S6

    SciTech Connect

    He, Qian; Belianinov, Alex; Dziaugys, Andrius; Maksymovych, Petro; Vysochanskii, Yulian; Kalinin, Sergei V.; Borisevich, Albina Y.

    2015-10-06

    The CuCr1-xInxP2S6 system represents a large family of metal chalcogenophosphates that are unique and promising candidates for 2D materials with functionalities such as ferroelectricity. We carried out detailed microstructural and chemical characterization of these compounds using aberration-corrected STEM, in order to understand the origin of these different ordering phenomena. Quantitative STEM-HAADF imaging and analysis identified the stacking order of an 8-layer thin flake, which leads to the identification of anti-site In3+(Cu+) doping. We believe that these findings will pave the way towards understanding the ferroic coupling phenomena in van der Waals lamellar compounds, as well as the potential applications in 2-D electronics.

  14. Effect of UV irradiation on the dynamics of oxygen and water interaction with carbon nanotubes

    SciTech Connect

    Nelson, Anthony J; Ivanov, Ilia N

    2016-01-01

    Carbon nanotube (CNT) films composed of semiconducting single wall nanotubes (s-SWNTs), metallic single wall nanotubes (m-SWNTs), and multiwall nanotubes (MWNTs) were exposed to O2 and H2O vapor in the dark and under UV irradiation. Changes in the film conductivity and mass were measured in situ. We find that UV irradiation increases the resistive response of CNT films to O2 and H2O by more than an order of magnitude. In m-SWNT and MWNT films, UV irradiation changes the sign of the resistive response to O2 and H2O by generating free charge carriers. S-SWNTs show the largest UV-induced resistive response and exhibit weakening of van der Waals interactions with the QCM crystal when exposed to gas/vapor.

  15. Domain formation due to surface steps in topological insulator Bi{sub 2}Te{sub 3} thin films grown on Si (111) by molecular beam epitaxy

    SciTech Connect

    Borisova, S.; Kampmeier, J.; Mussler, G.; Grützmacher, D.; Jülich Aachen Research Alliance, Fundamentals of Future Information Technologies, Jülich 52425 ; Luysberg, M.

    2013-08-19

    The atomic structure of topological insulators Bi{sub 2}Te{sub 3} thin films on Si (111) substrates grown in van der Waals mode by molecular beam epitaxy has been investigated by in situ scanning tunneling microscopy and scanning transmission electron microscopy. Besides single and multiple quintuple layer (QL) steps, which are typical for the step-flow mode of growth, a number of 0.4 QL steps is observed. We determine that these steps originate from single steps at the substrate surface causing domain boundaries in the Bi{sub 2}Te{sub 3} film. Due to the peculiar structure of these domain boundaries the domains are stable and penetrate throughout the entire film.

  16. Theoretical analysis of sound transmission loss through graphene sheets

    SciTech Connect

    Natsuki, Toshiaki; Ni, Qing-Qing

    2014-11-17

    We examine the potential of using graphene sheets (GSs) as sound insulating materials that can be used for nano-devices because of their small size, super electronic, and mechanical properties. In this study, a theoretical analysis is proposed to predict the sound transmission loss through multi-layered GSs, which are formed by stacks of GS and bound together by van der Waals (vdW) forces between individual layers. The result shows that the resonant frequencies of the sound transmission loss occur in the multi-layered GSs and the values are very high. Based on the present analytical solution, we predict the acoustic insulation property for various layers of sheets under both normal incident wave and acoustic field of random incidence source. The scheme could be useful in vibration absorption application of nano devices and materials.

  17. Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for ArCS

    SciTech Connect

    Niida, Chisato; Nakajima, Masakazu; Endo, Yasuki; Sumiyoshi, Yoshihiro; Ohshima, Yasuhiro; Kohguchi, Hiroshi

    2014-03-14

    Pure rotational transitions of the ArCS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v{sub s} = 0, 1, and 2 were able to be observed for normal CS, together with those of C{sup 34}S in v{sub s} = 0, where v{sub s} stands for the quantum number of the CS stretching vibration. The observed transition frequencies were analyzed by a free rotor model Hamiltonian, where rovibrational energies were calculated as dynamical motions of the three nuclei on a three-dimensional potential energy surface, expressed by analytical functions with 57 parameters. Initial values for the potential parameters were obtained by high-level ab initio calculations. Fifteen parameters were adjusted among the 57 parameters to reproduce all the observed transition frequencies with the standard deviation of the fit to be 0.028 MHz.

  18. Studies of ground-state dynamics in isolated species by ionization-detected stimulated Raman techniques

    SciTech Connect

    Felker, P.M.

    1993-12-01

    First, the author aims to develop methods of nonlinear Raman spectroscopy for application in studies of sparse samples. Second, the author wishes to apply such methods to structural and dynamical studies of species (molecules, complexes, and clusters) in supersonic molecular beams. In the past year, the author has made progress in several areas. The first pertains to the application of mass-selective ionization-detected stimulated Raman spectroscopies (IDSRS) to the size-specific vibrational spectroscopy of solute-solvent{sub n} clusters. The second involves the application of IDSRS methods to studies of jet-cooled benzene clusters. The third pertains to the use of IDSRS methods in the study of intermolecular vibrational transitions in van der Waals complexes.

  19. Dynamics of synchrotron VUV-induced intracluster reactions

    SciTech Connect

    Grover, J.R.

    1993-12-01

    Photoionization mass spectrometry (PIMS) using the tunable vacuum ultraviolet radiation available at the National Synchrotron Light Source is being exploited to study photoionization-induced reactions in small van der Waals mixed complexes. The information gained includes the observation and classification of reaction paths, the measurement of onsets, and the determination of relative yields of competing reactions. Additional information is obtained by comparison of the properties of different reacting systems. Special attention is given to finding unexpected features, and most of the reactions investigated to date display such features. However, understanding these reactions demands dynamical information, in addition to what is provided by PIMS. Therefore the program has been expanded to include the measurement of kinetic energy release distributions.

  20. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

    SciTech Connect

    Kosar, B. Albayrak, C.; Odabasoglu, M.; Bueyuekguengoer, O.

    2010-12-15

    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

  1. Thermoelectric properties of nano-meso-micro β-MnO₂ powders as a function of electrical resistance

    SciTech Connect

    Hedden, Morgan; Francis, Nick; Haraldsen, Jason T.; Ahmed, Towfiq; Constantin, Costel

    2015-07-15

    Particle sizes of manganese oxide (β-MnO₂) powders were modified by using a mortar and pestle ground method for period of times that varied between 15–60 min. Particle size versus ground time clearly shows the existence of a size-induced regime transition (i.e., regime I and II). Thermoelectric properties of β-MnO₂ powders as a function of electrical resistance in the range of RP = 10 - 80Ω were measured. Based on the data presented, we propose a model for the β-MnO₂ system in which nanometer-scale MnO₂ crystallites bond together through weak van der Waals forces to form larger conglomerates that span in size from nanometer to micrometer scale.

  2. Computational identification of promising thermoelectric materials among known quasi-2D binary compounds

    SciTech Connect

    Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

    2016-01-01

    Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, we have computationally assessed the potential of 427 known binary quasi-2D structures in 272 different chemistries for thermoelectric performance. To assess the thermoelectric performance, we employ an improved version of our previously developed descriptor for thermoelectric performance [Yan et al., Energy Environ. Sci., 2015, 8, 983]. The improvement is in the explicit treatment of van der Waals interactions in quasi-2D materials, which leads to significantly better predictions of their crystal structures and lattice thermal conductivities. The improved methodology correctly identifies known binary quasi-2D thermoelectric materials such as Sb2Te3, Bi2Te3, SnSe, SnS, InSe, and In2Se3. As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications.

  3. Stacking interactions and DNA intercalation

    SciTech Connect

    Li, Dr. Shen; Cooper, Valentino R; Thonhauser, Prof. Timo; Lundqvist, Prof. Bengt I.; Langreth, David C.

    2009-01-01

    The relationship between stacking interactions and the intercalation of proflavine and ellipticine within DNA is investigated using a nonempirical van der Waals density functional for the correlation energy. Our results, employing a binary stack model, highlight fundamental, qualitative differences between base-pair base-pair interactions and that of the stacked intercalator base pair system. Most notable result is the paucity of torque which so distinctively defines the Twist of DNA. Surprisingly, this model, when combined with a constraint on the twist of the surrounding base-pair steps to match the observed unwinding of the sugar-phosphate backbone, was sufficient for explaining the experimentally observed proflavine intercalator configuration. Our extensive mapping of the potential energy surface of base-pair intercalator interactions can provide valuable information for future nonempirical studies of DNA intercalation dynamics.

  4. Genomic Sequence or Signature Tags (GSTs) from the Genome Group at Brookhaven National Laboratory (BNL)

    DOE Data Explorer

    Dunn, John J.; McCorkle, Sean R.; Praissman, Laura A.; Hind, Geoffrey; Van der Lelie, Daniel; Bahou, Wadie F.; Gnatenko, Dmitri V.; Krause, Maureen K.

    Genomic Signature Tags (GSTs) are the products of a method we have developed for identifying and quantitatively analyzing genomic DNAs. The DNA is initially fragmented with a type II restriction enzyme. An oligonucleotide adaptor containing a recognition site for MmeI, a type IIS restriction enzyme, is then used to release 21-bp tags from fixed positions in the DNA relative to the sites recognized by the fragmenting enzyme. These tags are PCR-amplified, purified, concatenated and then cloned and sequenced. The tag sequences and abundances are used to create a high resolution GST sequence profile of the genomic DNA. [Quoted from Genomic Signature Tags (GSTs): A System for Profiling Genomic DNA, Dunn, John J.; McCorkle, Sean R.; Praissman, Laura A.; Hind, Geoffrey; Van der Lelie, Daniel; Bahou, Wadie F.; Gnatenko, Dmitri V.; Krause, Maureen K., Revised 9/13/2002

  5. Atomically Thin Heterostructures Based on Single-Layer Tungsten Diselenide and Graphene [Plus Supplemental Information

    DOE PAGES [OSTI]

    Lin, Yu-Chuan; Chang, Chih-Yuan S.; Ghosh, Ram Krishna; Li, Jie; Zhu, Hui; Addou, Rafik; Diaconescu, Bogdan; Ohta, Taisuke; Peng, Xin; Lu, Ning; et al

    2014-11-10

    Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. We report the direct growth of highly crystalline, monolayer tungsten diselenide (WSe2) on epitaxial graphene (EG). Raman spectroscopy and photoluminescence confirms high-quality WSe2 monolayers; while transmission electron microscopy shows an atomically sharp interface and low energy electron diffraction confirms near perfect orientation between WSe2 and EG. Vertical transport measurements across the WSe2/EG heterostructure provides evidence that a tunnel barrier exists due to the van der Waals gap, and is supported by density functional theorymore » that predicts a 1.6 eV barrier for transport from WSe2 to graphene.« less

  6. All-metallic electrically gated 2H-TaSe{sub 2} thin-film switches and logic circuits

    SciTech Connect

    Renteria, J.; Jiang, C.; Yan, Z.; Samnakay, R.; Goli, P.; Pope, T. R.; Salguero, T. T.; Wickramaratne, D.; Lake, R. K.; Khitun, A. G.; Balandin, A. A.

    2014-01-21

    We report the fabrication and performance of all-metallic three-terminal devices with tantalum diselenide thin-film conducting channels. For this proof-of-concept demonstration, the layers of 2H-TaSe{sub 2} were exfoliated mechanically from single crystals grown by the chemical vapor transport method. Devices with nanometer-scale thicknesses exhibit strongly non-linear current-voltage characteristics, unusual optical response, and electrical gating at room temperature. We have found that the drain-source current in thin-film 2H-TaSe{sub 2}Ti/Au devices reproducibly shows an abrupt transition from a highly resistive to a conductive state, with the threshold tunable via the gate voltage. Such current-voltage characteristics can be used, in principle, for implementing radiation-hard all-metallic logic circuits. These results may open new application space for thin films of van der Waals materials.

  7. Semiconductor Nanostructures By Scientific Design

    SciTech Connect

    Galli, Guilia

    2015-02-12

    The goals and objectives of the present proposal are very much aligned with those of the previous award cycle. In the last three years we investigated semiconducting nanoparticles, nanowires and nanocomposites to understand and optimize their optical properties for solar applications and their heat transport properties for thermoelectric applications. We focused on understanding the role of surfaces and interfaces; our study included the investigation of surfactants, in particular of the role of van der Waals forces in binding surfactants to specific substrates. In addition to addressing specific nanoscience and materials science problems, we developed techniques and codes of general applicability. The investigations carried out in the past three years have resulted in 10 published papers in peer reviewed journals (including NL, ACS Nano and PRL) and in 3 papers submitted for publication in 2012 (now appeared).

  8. Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

    DOE PAGES [OSTI]

    Li, Guo; Rangel, Tonatiuh; Liu, Zhen -Fei; Cooper, Valentino R.; Neaton, Jeffrey B.

    2016-03-24

    Using density functional theory (DFT) with van der Waals functionals, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously-studied monomeric phases. Moreover, using a model based on many-body perturbation theory within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. As a result, we find that, independent of coverage, the HOMO energy of the linear chain phase ismore » lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy.« less

  9. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

    DOE PAGES [OSTI]

    Ayouz, Mehdi; Babikov, Dmitri

    2012-01-01

    New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are addedmore » to the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

  10. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    DOE PAGES [OSTI]

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

  11. Ternary metal-rich sulfide with a layered structure

    DOEpatents

    Franzen, Hugo F.; Yao, Xiaoqiang

    1993-08-17

    A ternary Nb-Ta-S compound is provided having the atomic formula, Nb.sub.1.72 Ta.sub.3.28 S.sub.2, and exhibiting a layered structure in the sequence S-M3-M2-M1-M2-M3-S wherein S represents sulfur layers and M1, M2, and M3 represent Nb/Ta mixed metal layers. This sequence generates seven sheets stacked along the [001] direction of an approximate body centered cubic crystal structure with relatively weak sulfur-to-sulfur van der Waals type interactions between adjacent sulfur sheets and metal-to-metal bonding within and between adjacent mixed metal sheets.

  12. Bonded semiconductor substrate

    DOEpatents

    Atwater, Jr.; Harry A. , Zahler; James M.

    2010-07-13

    Ge/Si and other nonsilicon film heterostructures are formed by hydrogen-induced exfoliation of the Ge film which is wafer bonded to a cheaper substrate, such as Si. A thin, single-crystal layer of Ge is transferred to Si substrate. The bond at the interface of the Ge/Si heterostructures is covalent to ensure good thermal contact, mechanical strength, and to enable the formation of an ohmic contact between the Si substrate and Ge layers. To accomplish this type of bond, hydrophobic wafer bonding is used, because as the invention demonstrates the hydrogen-surface-terminating species that facilitate van der Waals bonding evolves at temperatures above 600.degree. C. into covalent bonding in hydrophobically bound Ge/Si layer transferred systems.

  13. Method of using a germanium layer transfer to Si for photovoltaic applications and heterostructure made thereby

    DOEpatents

    Atwater, Jr., Harry A.; Zahler, James M.

    2006-11-28

    Ge/Si and other nonsilicon film heterostructures are formed by hydrogen-induced exfoliation of the Ge film which is wafer bonded to a cheaper substrate, such as Si. A thin, single-crystal layer of Ge is transferred to Si substrate. The bond at the interface of the Ge/Si heterostructures is covalent to ensure good thermal contact, mechanical strength, and to enable the formation of an ohmic contact between the Si substrate and Ge layers. To accomplish this type of bond, hydrophobic wafer bonding is used, because as the invention demonstrates the hydrogen-surface-terminating species that facilitate van der Waals bonding evolves at temperatures above 600.degree. C. into covalent bonding in hydrophobically bound Ge/Si layer transferred systems.

  14. Halogen bonding origin properties and applications

    SciTech Connect

    Hobza, Pavel

    2015-12-31

    σ-hole bonding represents an unusual and novel type of noncovalent interactions in which atom with σ- hole interacts with Lewis base such as an electronegative atom (oxygen, nitrogen, …) or aromatic systems. This bonding is of electrostatic nature since the σ-hole bears a positive charge. Dispersion energy forms equally important energy term what is due to the fact that two heavy atoms (e.g. halogen and oxygen) having high polarizability lie close together (the respective distance is typically shorter than the sum of van der Waals radii). Among different types of σ-hole bondings the halogen bonding is by far the most known but chalcogen and pnictogen bondings are important as well.

  15. Electronic structure of a superconducting topological insulator Sr-doped Bi{sub 2}Se{sub 3}

    SciTech Connect

    Han, C. Q.; Chen, W. J.; Zhu, Fengfeng; Yao, Meng-Yu; Li, H.; Li, Z. J.; Wang, M.; Gao, Bo F.; Guan, D. D.; Liu, Canhua; Qian, Dong Jia, Jin-Feng; Gao, C. L.

    2015-10-26

    Using high-resolution angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy, the atomic and low energy electronic structure of the Sr-doped superconducting topological insulators (Sr{sub x}Bi{sub 2}Se{sub 3}) was studied. Scanning tunneling microscopy shows that most of the Sr atoms are not in the van der Waals gap. After Sr doping, the Fermi level was found to move further upwards when compared with the parent compound Bi{sub 2}Se{sub 3}, which is consistent with the low carrier density in this system. The topological surface state was clearly observed, and the position of the Dirac point was determined in all doped samples. The surface state is well separated from the bulk conduction bands in the momentum space. The persistence of separated topological surface state combined with small Fermi energy makes this superconducting material a very promising candidate for the time reversal invariant topological superconductor.

  16. Anisotropic lattice thermal conductivity in chiral tellurium from first principles

    SciTech Connect

    Peng, Hua; Kioussis, Nicholas; Stewart, Derek A.

    2015-12-21

    Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that results in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.

  17. Mechanical strength of boron nitride nanotube-polymer interfaces

    SciTech Connect

    Chen, Xiaoming; Ke, Changhong E-mail: cke@binghamton.edu; Zhang, Liuyang; Wang, Xianqiao E-mail: cke@binghamton.edu; Park, Cheol; Fay, Catharine C.

    2015-12-21

    We investigate the mechanical strength of boron nitride nanotube (BNNT) polymer interfaces by using in situ electron microscopy nanomechanical single-tube pull-out techniques. The nanomechanical measurements show that the shear strengths of BNNT-epoxy and BNNT-poly(methyl methacrylate) interfaces reach 323 and 219 MPa, respectively. Molecular dynamics simulations reveal that the superior load transfer capacity of BNNT-polymer interfaces is ascribed to both the strong van der Waals interactions and Coulomb interactions on BNNT-polymer interfaces. The findings of the extraordinary mechanical strength of BNNT-polymer interfaces suggest that BNNTs are excellent reinforcing nanofiller materials for light-weight and high-strength polymer nanocomposites.

  18. Linear relationship between water wetting behavior and microscopic interactions of super-hydrophilic surfaces

    SciTech Connect

    Liu, Jian; Guo, Pan; University of Chinese Academy of Sciences, Beijing 100049 ; Wang, Chunlei; Shi, Guosheng Fang, Haiping

    2013-12-21

    Using molecular dynamics simulations, we show a fine linear relationship between surface energies and microscopic Lennard-Jones parameters of super-hydrophilic surfaces. The linear slope of the super-hydrophilic surfaces is consistent with the linear slope of the super-hydrophobic, hydrophobic, and hydrophilic surfaces where stable water droplets can stand, indicating that there is a universal linear behavior of the surface energies with the water-surface van der Waals interaction that extends from the super-hydrophobic to super-hydrophilic surfaces. Moreover, we find that the linear relationship exists for various substrate types, and the linear slopes of these different types of substrates are dependent on the surface atom density, i.e., higher surface atom densities correspond to larger linear slopes. These results enrich our understanding of water behavior on solid surfaces, especially the water wetting behaviors on uncharged super-hydrophilic metal surfaces.

  19. Structural study of Ni- or Mg-based complexes incorporated within UiO-66-NH{sub 2} framework and their impact on hydrogen sorption properties

    SciTech Connect

    Žunkovič, E.; Mazaj, M.; Mali, G.; Rangus, M.; Devic, T.; Serre, C.; Logar, N. Zabukovec

    2015-05-15

    Nickel and magnesium acetylacetonate molecular complexes were post-synthetically incorporated into microporous zirconium-based MOF (UiO-66-NH{sub 2}) in order to introduce active open-metal sites for hydrogen sorption. Elemental analysis, nitrogen physisorption and DFT calculations revealed that 5 molecules of Ni(acac){sub 2} or 2 molecules of Mg(acac){sub 2} were incorporated into one unit cell of UiO-66-NH{sub 2}. {sup 1}H–{sup 13}C CPMAS and {sup 1}H MAS NMR spectroscopy showed that, although embedded within the pores, both Ni- and Mg-complexes interacted with the UiO-66-NH{sub 2} framework only through weak van der Waals bonds. Inclusion of metal complexes led to the decrease of hydrogen sorption capacities in Ni-modified as well as in Mg-modified samples in comparison with the parent UiO-66-NH{sub 2}. The isosteric hydrogen adsorption enthalpy slightly increased in the case of Ni-modified material, but not in the case of Mg-modified analogue. - Graphical abstract: A post-synthesis impregnation of Mg- and Ni-acetylacetonate complexes performed on zirconium-based MOF UiO-66-NH{sub 2} does influence the hydrogen sorption performance with respect to the parent matrix. The structural study revealed that Mg- and Ni-acetylacetonate molecules interact with zirconium-terephthalate framework only by weak interactions and they are not covalently bonded to aminoterephthalate ligand. Still, they remain confined into the pores even after hydrogen sorption experiments. - Highlights: • Mg- and Ni-acetylacetonate molecules embedded in the pores of UiO-66-NH{sub 2} by PSM. • Molecules of complexes interact with framework only by van der Waals interactions. • Type/structure of deposited metal-complex impact hydrogen enthalpy of adsorption.

  20. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    DOE PAGES [OSTI]

    Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; Michaelides, Angelos

    2014-10-22

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

  1. Enantioselectivity of (321) chiral noble metal surfaces: A density functional theory study of lactate adsorption

    SciTech Connect

    Franke, J.-H.; Kosov, D. S.

    2013-12-14

    The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321), and Ag(321) is studied by density functional theory calculations. We use the oPBE-vdW functional which includes van der Waals forces on an ab initio level. It is shown that the molecule binds via its carboxyl and the hydroxyl oxygen atoms to the surface. The binding energy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of the contributions to the binding energy of the different molecular functional groups reveals that the deprotonated carboxyl group contributes most to the binding energy, with a much smaller contribution of the hydroxyl group. The Pt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321) and Ag(321) it is much smaller if not vanishing. The chiral selectivity of the Pt(321) surface can be explained by two factors. First, it derives from the difference in van der Waals attraction of L- and D-lactate to the surface that we trace to differences in the binding energy of the methyl group. Second, the multi-point binding pattern for lactate on the Pt(321) surface is sterically more sensitive to surface chirality and also leads to large binding energy contributions of the hydroxyl group. We also calculate the charge transfer to the molecule and the work function to gauge changes in electronic structure of the adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) with much smaller changes on Au(321) and Ag(321)

  2. United polarizable multipole water model for molecular mechanics simulation

    SciTech Connect

    Qi, Rui; Wang, Qiantao; Ren, Pengyu; Wang, Lee-Ping; Pande, Vijay S.

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  3. Rewetting of a low superheated rod with saturated water

    SciTech Connect

    Portillo, O.; Reyes, R.; Wayner, P.C. Jr.

    1999-07-01

    The study of the rewetting of a superheated surface has application in several technological fields. It is related to the control mechanism for loss of coolant accident (LOCA) in nuclear reactors. An adsorption model as the precursory mechanism for rewetting of a superheated surface is extended from its application to non-polar liquids to a polar fluid, and modeling calculations are compared with experimental data found in the literature. The adsorption model is based on interfacial forces acting at the tip of the rewetting front, the three-phase region. In this region, solid, liquid and vapor interfaces generate a contact angle that depends on the degree of superheat and describes the velocity of rewetting. The contact angle is a function of interfacial forces calculated through the disjoining pressure of the adsorbed film precursory of the rewetting. The influences of van der Waals and electrostatic intermolecular forces in the film thickness are analyzed. The authors find that the order of magnitude of the film thickness in the controlling region is of a few angstroms: thus, only van der Waals intermolecular forces define the interactions. For the prediction of the velocity of rewetting the temperature profile along the rod's surface is required and a one-dimensional and a two-dimensional heat conduction balances are solved. The thermophysical properties in the adsorption model are predicted by ASPEN PLUS data bank and from ASME steam tables. Variations of the predicted values have a strong influence on the results. The surface boundary condition on the rod contains an evaporative heat transfer coefficient that is calculated from the fitted experimental rewetting velocities and the two-dimensional temperature field in the rod. Using this calculation scheme the values of the evaporative heat transfer coefficient are obtained in the normal range of values. Therefore the adsorption model gives results that are consistent with experimental observations.

  4. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    SciTech Connect

    Arnold, D.W.

    1994-08-01

    Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O{sub 3}{sup {minus}}. A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO{sub 2}, has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO{sub 2} molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO{sub 2} reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C{sub 2}{sup {minus}} {minus} C{sub 11}{sup {minus}}), and van der Waals clusters (X{sup {minus}}(CO{sub 2}){sub n}, X = I, Br, Cl; n {le} 13 and I{sup {minus}} (N{sub 2}O){sub n=1--11}). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X{sup {minus}}(CO{sub 2})n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products.

  5. Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

    SciTech Connect

    Al-Hamdani, Yasmine S.; Michaelides, Angelos; Alf, Dario; Lilienfeld, O. Anatole von

    2014-11-14

    Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we show that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.

  6. Collisional excitation of NH(X{sup 3}Σ{sup −}) by Ne: Potential energy surface, scattering calculations, and comparison with experiments

    SciTech Connect

    Bouhafs, Nezha; Lique, François

    2015-11-14

    We present a new three-dimensional potential energy surface (PES) for the NH(X{sup 3}Σ{sup −})–Ne van der Waals system, which explicitly takes into account the NH vibrational motion. Ab initio calculations of the NH–Ne PES were carried out using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations [RCCSD(T)]. The augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis set was employed. Mid-bond functions were also included in order to improve the accuracy in the van der Waals well. Using this new PES, we have studied the collisional excitation of NH(X{sup 3}Σ{sup −}) by Ne. Close-coupling calculations of the collisional excitation cross sections of the fine-structure levels of NH by Ne are performed for energies up to 3000 cm{sup −1}, which yield, after thermal average, rate coefficients up to 350 K. The propensity rules between fine-structure levels are reported, and it is found that F-conserving cross sections are larger than F-changing cross sections even if the propensity rules are not as strong as for the NH–He system. The calculated rate coefficients are compared with available experimental measurements at room temperature and a fairly good agreement is found between experimental and theoretical data, confirming the good quality of the scattering calculations and also the accuracy of the potential energy surface used in this work.

  7. High Tc layered ferrielectric crystals by coherent spinodal decomposition

    SciTech Connect

    Susner, Michael A.; Belianinov, Alex; Borisevich, Albina Y.; He, Qian; Chyasnavichyus, Marius; Demir, Hakan; Sholl, David; Ganesh, Panchapakesan; Abernathy, Douglas L.; McGuire, Michael A.; Maksymovych, Petro

    2015-11-13

    Research in the rapidly-developing field of 2D-electronic materials has thus far been focused on metallic and semiconducting materials. However, complementary dielectric materials such as non-linear dielectrics are needed to enable realistic device architectures. Candidate materials require tunable dielectric properties and pathways for heterostructure assembly. Here we report on a family of cation-deficient transition metal thiophosphates whose unique chemistry makes them a viable prospect for these applications. In these materials, naturally occurring ferrielectric heterostructures composed of centrosymmetric In4/3P2S6 and ferrielectrically-active CuInP2S6 are realized by controllable chemical phase separation in van-der-Waals bonded single crystals. CuInP2S6 by itself is a layered ferrielectric with Tc just over room-temperature which rapidly decreases with homogenous doping. Surprisingly, in our composite materials, the ferrielectric Tc of the polar CuInP2S6 phase increases. This effect is enabled by unique spinodal decomposition that retains the overall van-der-Waals layered morphology of the crystal, but chemically separates CuInP2S6 and In4/3P2S6 within each layer. The average spatial periodicity of the distinct chemical phases can be finely controlled by altering the composition and/or synthesis conditions. One intriguing prospect for such layered spinodal alloys is large volume synthesis of 2D in-plane heterostructures with periodically alternating polar and non-polar phases.

  8. Control of Greenhouse Gas Emissions by Optimal DER Technology Investment and Energy Management in Zero-Net-Energy Buildings

    SciTech Connect

    Stadler, Michael; Siddiqui, Afzal; Marnay, Chris; Aki, Hirohisa; Lai, Judy

    2009-08-10

    The U.S. Department of Energy has launched the commercial building initiative (CBI) in pursuit of its research goal of achieving zero-net-energy commercial buildings (ZNEB), i.e. ones that produce as much energy as they use. Its objective is to make these buildings marketable by 2025 such that they minimize their energy use through cutting-edge, energy-efficiency technologies and meet their remaining energy needs through on-site renewable energy generation. This paper examines how such buildings may be implemented within the context of a cost- or CO2-minimizing microgrid that is able to adopt and operate various technologies: photovoltaic modules (PV) and other on-site generation, heat exchangers, solar thermal collectors, absorption chillers, and passive/demand-response technologies. A mixed-integer linear program (MILP) that has a multi-criteria objective function is used. The objective is minimization of a weighted average of the building's annual energy costs and CO2 emissions. The MILP's constraints ensure energy balance and capacity limits. In addition, constraining the building's energy consumed to equal its energy exports enables us to explore how energy sales and demand-response measures may enable compliance with the ZNEB objective. Using a commercial test site in northernCalifornia with existing tariff rates and technology data, we find that a ZNEB requires ample PV capacity installed to ensure electricity sales during the day. This is complemented by investment in energy-efficient combined heat and power (CHP) equipment, while occasional demand response shaves energy consumption. A large amount of storage is also adopted, which may be impractical. Nevertheless, it shows the nature of the solutions and costs necessary to achieve a ZNEB. Additionally, the ZNEB approach does not necessary lead to zero-carbon (ZC) buildings as is frequently argued. We also show a multi-objective frontier for the CA example, whichallows us to estimate the needed technologies and costs for achieving a ZC building or microgrid.

  9. Kinetics of Slurry Phase Fischer-Tropsch Synthesis

    SciTech Connect

    Dragomir B. Bukur; Gilbert F. Froment; Tomasz Olewski; Lech Nowicki; Madhav Nayapati

    2006-12-31

    The overall objective of this project is to develop a comprehensive kinetic model for slurry-phase Fischer-Tropsch synthesis (FTS) employing iron-based catalysts. This model will be validated with experimental data obtained in a stirred-tank slurry reactor (STSR) over a wide range of process conditions. Three STSR tests of the Ruhrchemie LP 33/81 catalyst were conducted to collect data on catalyst activity and selectivity under 25 different sets of process conditions. The observed decrease in 1-olefin content and increase in 2-olefin and n-paraffin contents with the increase in conversion are consistent with a concept that 1-olefins participate in secondary reactions (e.g. 1-olefin hydrogenation, isomerization and readsorption), whereas 2-olefins and n-paraffins are formed in these reactions. Carbon number product distribution showed an increase in chain growth probability with increase in chain length. Vapor-liquid equilibrium calculations were made to check validity of the assumption that the gas and liquid phases are in equilibrium during FTS in the STSR. Calculated vapor phase compositions were in excellent agreement with experimental values from the STSR under reaction conditions. Discrepancies between the calculated and experimental values for the liquid-phase composition (for some of the experimental data) are ascribed to experimental errors in the amount of wax collected from the reactor, and the relative amounts of hydrocarbon wax and Durasyn 164 oil (start-up fluid) in the liquid samples. Kinetic parameters of four kinetic models (Lox and Froment, 1993b; Yang et al., 2003; Van der Laan and Beenackers, 1998, 1999; and an extended kinetic model of Van der Laan and Beenackers) were estimated from experimental data in the STSR tests. Two of these kinetic models (Lox and Froment, 1993b; Yang et al., 2003) can predict a complete product distribution (inorganic species and hydrocarbons), whereas the kinetic model of Van der Laan and Beenackers (1998, 1999) can

  10. Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane

    Alternative Fuels and Advanced Vehicles Data Center

    Vans Renzenberger Inc Saves Money With Propane Vans to someone by E-mail Share Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Facebook Tweet about Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Twitter Bookmark Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Google Bookmark Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane Vans on Delicious Rank Alternative Fuels Data

  11. Research Affiliates | Photosynthetic Antenna Research Center

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Affiliates Research Affiliates Yan Mei Wang Yan Mei Wang Research Affiliate Read more about Yan Mei Wang Rienk van Grondelle Rienk van Grondelle Research Affiliate Read more about...

  12. Comparison of Different Load Road Implementation Strategies on...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    Different Load Road Implementation Strategies on Fuel Economy of USPS Step Vans Comparison of Different Load Road Implementation Strategies on Fuel Economy of USPS Step Vans An ...

  13. Browse by Discipline -- E-print Network Subject Pathways: Geosciences...

    Office of Scientific and Technical Information (OSTI)

    Van Duyne, Richard P.(Richard P.Van Duyne).- Department of Chemistry, Northwestern University Vardi, Amichay (Amichay Vardi) - Department of Chemistry, Ben-Gurion University Velev, ...

  14. Preparation of Papers for AIAA Technical Conferences

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    , Albuquerque, NM, 87185 Jeroen van Dam and Scott Hughes National Renewable ... 20 Adams, D.; White, J.; Rumsey, M.; van Dam, J., "Impact, Loading and Damage Detection ...

  15. Spacecraft surface charging within geosynchronous orbit observed...

    Office of Scientific and Technical Information (OSTI)

    Title: Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes: SPACECRAFT CHARGING ON VAN ALLEN PROBES Authors: Sarno-Smith, Lois K. 1 ; Larsen, ...

  16. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes: SPACECRAFT CHARGING ON VAN ALLEN PROBES Sarno-Smith, Lois K. ; Larsen, Brian A. ; Skoug, ...

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    Office of Scientific and Technical Information (OSTI)

    ... Spacecraft surface charging within geosynchronous orbit observed by the Van Allen Probes: SPACECRAFT CHARGING ON VAN ALLEN PROBES Sarno-Smith, Lois K. ; Larsen, Brian A. ; Skoug, ...

  18. Near-earth injection of MeV electrons associated with intense...

    Office of Scientific and Technical Information (OSTI)

    Van Allen Probes observations Citation Details In-Document Search Title: Near-earth injection of MeV electrons associated with intense dipolarization electric fields: Van Allen ...

  19. OSTIblog Articles in the space technology Topic | OSTI, US Dept...

    Office of Scientific and Technical Information (OSTI)

    space technology Topic James Van Allen - Space Pioneer by Kathy Chambers 10 Jun, 2016 in jamesvanallenwcaption.jpg James Van Allen's space instrumentation innovations and his... ...

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    W X Y Z Van Zee, John W. (John W. Van Zee) - Department of Chemical Engineering, University of South Carolina Varaiya, Pravin (Pravin Varaiya) - Department of Electrical ...

  1. Localized Scale Coupling and New Educational Paradigms in Multiscale Mathematics and Science

    SciTech Connect

    LEAL, L. GARY

    2013-06-30

    One of the most challenging multi-scale simulation problems in the area of multi-phase materials is to develop effective computational techniques for the prediction of coalescence and related phenomena involving rupture of a thin liquid film due to the onset of instability driven by van der Waals or other micro-scale attractive forces. Accurate modeling of this process is critical to prediction of the outcome of milling processes for immiscible polymer blends, one of the most important routes to new advanced polymeric materials. In typical situations, the blend evolves into an ?emulsion? of dispersed phase drops in a continuous matrix fluid. Coalescence is then a critical factor in determining the size distribution of the dispersed phase, but is extremely difficult to predict from first principles. The thin film separating two drops may only achieve rupture at dimensions of approximately 10 nm while the drop sizes are 0(10 ?m). It is essential to achieve very accurate solutions for the flow and for the interface shape at both the macroscale of the full drops, and within the thin film (where the destabilizing disjoining pressure due to van der Waals forces is proportional approximately to the inverse third power of the local film thickness, h-3). Furthermore, the fluids of interest are polymeric (through Newtonian) and the classical continuum description begins to fail as the film thins ? requiring incorporation of molecular effects, such as a hybrid code that incorporates a version of coarse grain molecular dynamics within the thin film coupled with a classical continuum description elsewhere in the flow domain. Finally, the presence of surface active additions, either surfactants (in the form of di-block copolymers) or surface-functionalized micro- or nano-scale particles, adds an additional level of complexity, requiring development of a distinct numerical method to predict the nonuniform concentration gradients of these additives that are responsible for

  2. Intercalation of organic molecules into SnS{sub 2} single crystals

    SciTech Connect

    Toh, M.L.; Tan, K.J.; Wei, F.X.; Zhang, K.K.; Jiang, H.; Kloc, C.

    2013-02-15

    SnS{sub 2} is a layered semiconductor with a van der Waals gap separating the covalently bonded layers. In this study, post-synthesis intercalation of donor organic amine molecules, such as ethylenediamine (en), into tin disulfide and secondary intercalation of p-phenylenediamine (PPD) and 1, 5-naphthalenediamine (NDA) into SnS{sub 2e}n have been verified with X-ray diffraction. PPD and NDA did not intercalate directly even during prolonged annealing but replaced en readily if en was already present in the van der Waals gap. The c-lattice dilation is proportional to the intercalant size. Unit cell lattices of intercalated products were determined from the positions of the X-ray diffraction peaks. Optical images taken during the intercalation showed that intercalation progressed from the periphery towards the interior of the crystal. TEM diffraction patterns in the [0 0 1] direction of SnS{sub 2} after intercalation revealed defects and stacking mismatches among the SnS{sub 2} layers caused by the intercalation. UV-Vis absorption studies showed a red shift in the band edge of the SnS{sub 2} material after intercalation. The band edge was 2.2 eV for pristine SnS{sub 2}; after intercalation with en or PPD, the absorbance spectra band edges shifted to approximately 0.7 eV or 0.5 eV, respectively. - Graphical Abstract: SnS{sub 2} single crystals were intercalated with organic amine molecules such as ethylenediamine, phenylenediamine and naphthalenediamine. Absorption studies showed red shift of band edge after intercalation, which was consistent with optical observations. X-ray diffraction indicated lattice dilation in the c-lattice of SnS{sub 2} after intercalation. Highlights: Black-Right-Pointing-Pointer Organic molecules intercalated inhomogenously between covalently bonded SnS{sub 2} layers. Black-Right-Pointing-Pointer Ethylenediamine (en) intercalate directly into SnS{sub 2}. Black-Right-Pointing-Pointer Phenylenediamine (PPD) and naphthalenediamine (NDA) can be

  3. Deepwater Spawning of Fall Chinook Salmon (Oncorhynchus tshawytscha) Near Ives and Pierce Island of the Columbia River, 2000.

    SciTech Connect

    Mueller, Robert P.

    2001-10-01

    Fall chinook salmon (Oncorhynchus tshawytscha), thought to originate from Bonneville Hatchery, were first noted to be spawning downstream of Bonneville Dam by Washington Department of Fisheries and Wildlife (WDFW) biologists in 1993 (Hymer 1997). Known spawning areas included gravel beds on the Washington side of the river near Hamilton Creek and Ives Island. The size of this population from 1994 to 1996 was estimated at 1,800 to 5,200 fish (Hymer 1997), and 554 fish in 1998 (Van der Naald et al. 1999). These estimates were based on carcass surveys and visual observation of redds by boat near the shoreline. Pacific Northwest National Laboratory (PNNL) conducted underwater video surveys in the fall of 1999 and 2000 to determine the extent of the fall chinook salmon spawning and to estimate the number of redds occurring in deeper water. Estimates of redds occurring in water depths exceeding 2.2 m at 143,000 cubic feet per second (kcfs) were 499 in 1999 (Mueller and Dauble 1999) and 567 redds >2.2 m at 127 kcfs in 2000 (this study). The majority of the redds found were confined near the main river channel adjacent to Pierce Island. Chum salmon (O. keta) also have been documented using the mouth of Hamilton Creek and portions of Hamilton Slough for spawning. The majority of chum salmon were found to spawn in shallow water at the mouth of Hamilton Creek adjacent to Ives Island. Estimates of the natural chum salmon spawning population for 1998 were 226 (Van der Naald et al. 1999). Chum salmon spawning near Ives Island are part of the Columbia River evolutionary significant unit (ESU), and are included in the Endangered Species Act of 1973 (ESA) listing in March 1999. Our main objective of this study was to locate deep water spawning locations of fall chinook salmon in the main Columbia River channel and to collect additional data on physical habitat parameters at spawning sites. The secondary objective was to map any chum salmon redds located in the deep sections of

  4. KINETICS OF SLURRY PHASE FISCHER-TROPSCH SYNTHESIS

    SciTech Connect

    Dragomir B. Bukur; Gilbert F. Froment; Tomasz Olewski

    2006-09-29

    This report covers the fourth year of a research project conducted under the University Coal Research Program. The overall objective of this project is to develop a comprehensive kinetic model for slurry-phase Fischer-Tropsch synthesis (FTS) employing iron-based catalysts. This model will be validated with experimental data obtained in a stirred-tank slurry reactor (STSR) over a wide range of process conditions. The model will be able to predict molar flow rates and concentrations of all reactants and major product species (water, carbon dioxide, linear 1- and 2-olefins, and linear paraffins) as a function of reaction conditions in the STSR. During the fourth year of the project, an analysis of experimental data collected during the second year of this project was performed. Kinetic parameters were estimated utilizing product distributions from 27 mass balances. During the reporting period two kinetic models were employed: a comprehensive kinetic model of Dr. Li and co-workers (Yang et al., 2003) and a hydrocarbon selectivity model of Van der Laan and Beenackers (1998, 1999) The kinetic model of Yang et al. (2003) has 24 parameters (20 parameters for hydrocarbon formation, and 4 parameters for the water-gas-shift (WGS) reaction). Kinetic parameters for the WGS reaction and FTS synthesis were estimated first separately, and then simultaneously. The estimation of these kinetic parameters employed the Levenberg-Marquardt (LM) method and the trust-region reflective Newton large-scale (LS) method. A genetic algorithm (GA) was incorporated into estimation of parameters for FTS reaction to provide initial estimates of model parameters. All reaction rate constants and activation energies were found to be positive, but at the 95% confidence level the intervals were large. Agreement between predicted and experimental reaction rates has been fair to good. Light hydrocarbons are predicted fairly accurately, whereas the model underpredicts values of higher molecular weight

  5. Molecular interactions with ice: Molecular embedding, adsorption, detection, and release

    SciTech Connect

    Gibson, K. D.; Langlois, Grant G.; Li, Wenxin; Sibener, S. J.; Killelea, Daniel R.

    2014-11-14

    The interaction of atomic and molecular species with water and ice is of fundamental importance for chemistry. In a previous series of publications, we demonstrated that translational energy activates the embedding of Xe and Kr atoms in the near surface region of ice surfaces. In this paper, we show that inert molecular species may be absorbed in a similar fashion. We also revisit Xe embedding, and further probe the nature of the absorption into the selvedge. CF{sub 4} molecules with high translational energies (?3 eV) were observed to embed in amorphous solid water. Just as with Xe, the initial adsorption rate is strongly activated by translational energy, but the CF{sub 4} embedding probability is much less than for Xe. In addition, a larger molecule, SF{sub 6}, did not embed at the same translational energies that both CF{sub 4} and Xe embedded. The embedding rate for a given energy thus goes in the order Xe > CF{sub 4} > SF{sub 6}. We do not have as much data for Kr, but it appears to have a rate that is between that of Xe and CF{sub 4}. Tentatively, this order suggests that for Xe and CF{sub 4}, which have similar van der Waals radii, the momentum is the key factor in determining whether the incident atom or molecule can penetrate deeply enough below the surface to embed. The more massive SF{sub 6} molecule also has a larger van der Waals radius, which appears to prevent it from stably embedding in the selvedge. We also determined that the maximum depth of embedding is less than the equivalent of four layers of hexagonal ice, while some of the atoms just below the ice surface can escape before ice desorption begins. These results show that energetic ballistic embedding in ice is a general phenomenon, and represents a significant new channel by which incident species can be trapped under conditions where they would otherwise not be bound stably as surface adsorbates. These findings have implications for many fields including environmental science, trace gas

  6. Highlights of SunShot Projects: Interconnection as Part of a...

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    energy resources DER. - How will DER (lead currently by PV) help or hinder distribution system operations? - Where are the best areas for deployment? - How will the new ...

  7. Indoor Air Quality and Ventilation in Residential Deep Energy...

    Office of Scientific and Technical Information (OSTI)

    The results indicate that DERs can provide adequate ventilation and IAQ, and that DERs should prioritize source control, particle filtration and well-designed local exhaust systems...

  8. Atomistic Insight on the Charging Energetics in Sub-nanometer Pore Supercacitors

    SciTech Connect

    Qiao, Rui; Huang, Jingsong; Sumpter, Bobby G; Meunier, Vincent; Feng, Guang

    2010-01-01

    Electrodes featuring sub-nanometer pores can significantly enhance the capacitance and energy density of supercapacitors. However, ions must pay an energy penalty to enter sub-nanometer pores as they have to shed part of their solvation shell. The magnitude of such energy penalty plays a key role in determining the accessibility and charging/discharging of these sub-nanometer pores. Here we report on the atomistic simulation of Na+ and Cl ions entering a polarizable slit pore with a width of 0.82 nm. We show that the free energy penalty for these ions to enter the pore is less than 14 kJ/mol for both Na+ and Cl ions. The surprisingly small energy penalty is caused by the van der Waals attractions between ion and pore walls, the image charge effects, the moderate (19-26%) de-hydration of the ions inside the pore, and the strengthened interactions between ions and their hydration water molecules in the sub-nanometer pore. The results provide strong impetus for further developing nanoporous electrodes featuring sub- nanometer pores.

  9. Structural, magnetic, and transport properties of Permalloy for spintronic experiments

    SciTech Connect

    Nahrwold, Gesche; Scholtyssek, Jan M.; Motl-Ziegler, Sandra; Albrecht, Ole; Merkt, Ulrich; Meier, Guido

    2010-07-15

    Permalloy (Ni{sub 80}Fe{sub 20}) is broadly used to prepare magnetic nanostructures for high-frequency experiments where the magnetization is either excited by electrical currents or magnetic fields. Detailed knowledge of the material properties is mandatory for thorough understanding its magnetization dynamics. In this work, thin Permalloy films are grown by dc-magnetron sputtering on heated substrates and by thermal evaporation with subsequent annealing. The specific resistance is determined by van der Pauw methods. Point-contact Andreev reflection is employed to determine the spin polarization of the films. The topography is imaged by atomic-force microscopy, and the magnetic microstructure by magnetic-force microscopy. Transmission-electron microscopy and transmission-electron diffraction are performed to determine atomic composition, crystal structure, and morphology. From ferromagnetic resonance absorption spectra the saturation magnetization, the anisotropy, and the Gilbert damping parameter are determined. Coercive fields and anisotropy are measured by magneto-optical Kerr magnetometry. The sum of the findings enables optimization of Permalloy for spintronic experiments.

  10. Influence of nanostructure on charge transport in RuO{sub 2} thin films

    SciTech Connect

    Steeves, M. M.; Lad, R. J.

    2010-07-15

    Polycrystalline thin films of RuO{sub 2} were grown on fused-quartz substrates and a parametric study was carried out to probe the influence of film nanostructure on the four-point Van der Pauw resistivity and Hall coefficient. The films were grown via reactive rf magnetron sputtering of a Ru target in an Ar/O{sub 2} plasma using deposition rates from 0.27 to 3.5 A/s and substrate temperatures from 16 to 500 deg. C Room-temperature resistivities of the RuO{sub 2} films ranged from 58 to 360 {mu}{Omega} cm. Upon first heating following deposition, some films showed decreasing resistivity with increasing temperature, but the resistivities also decreased upon subsequent cooling suggesting that the annealing treatment reduces the film defect density. The temperature coefficient of resistance was found to be small (<0.001 K{sup -1}) in agreement with previous investigations. Hall coefficient measurements of the polycrystalline thin films demonstrated that either n-type or p-type majority carriers can be present depending on deposition conditions and the resulting nanostructure, in contrast to single-crystal RuO{sub 2}, which is an n-type metal. Grain size and homogeneous strain within the films were measured by x-ray diffraction and are correlated to the majority carrier type.

  11. Structural characterization and AC conductivity of bis tetrapropylammonium hexachlorado-dicadmate, [N(C{sub 3}H{sub 7}){sub 4}]{sub 2}Cd{sub 2}Cl{sub 6}

    SciTech Connect

    Hannachi, N.; Guidara, K.; Bulou, A.; Hlel, F.

    2010-11-15

    Synthesis, crystal structure, vibrational study, {sup 13}C, {sup 111}Cd CP-MAS-NMR analysis and electrical properties of the compound [N(C{sub 3}H{sub 7}){sub 4}]{sub 2}Cd{sub 2}Cl{sub 6}, are reported. The latter crystallizes in the triclinic system (space group P1-bar, Z = 2) with the following unit cell dimensions: a = 9.530(1) A, b = 11.744(1) A, c = 17.433(1) A, {alpha} = 79.31(1){sup o}, {beta} = 84.00(1){sup o} and {gamma} = 80.32(1){sup o}. Besides, its structure was solved using 6445 independent reflections down to R = 0.037. The atomic arrangement can be described by alternating organic and inorganic layers parallel to the (11-bar 0) plan, made up of tetrapropylammonium groups and Cd{sub 2}Cl{sub 6} dimers, respectively. In crystal structure, the inorganic layer, built up by Cd{sub 2}Cl{sub 6} dimers, is connected to the organic ones through van der Waals interaction in order to build cation-anion-cation cohesion. Impedance spectroscopy study, reported in the sample, reveals that the conduction in the material is due to a hopping process. The temperature and frequency dependence of dielectric constants of the single crystal sample has been investigated to determine some related parameters to the dielectric relaxation.

  12. Understanding the Adsorption Mechanism of Xe and Kr in a Metal-Organic Framework from X-ray Structural Analysis and First- Principles Calculations

    SciTech Connect

    Ghose, Sanjit K.; Li, Yan; Yakovenko, Andrey; Dooryhee, Eric; Ehm, Lars; Ecker, Lynne E.; Dippel, Ann-Christin; Halder, Gregory J.; Strachan, Denis M.; Thallapally, Praveen K.

    2015-04-16

    Enhancement of adsorption capacity and separation of radioactive Xe/Kr at room temperature and above is a challenging problem. Here, we report a detailed structural refinement and analysis of the synchrotron X-ray powder diffraction data of Ni-DODBC metal organic framework with in situ Xe and Kr adsorption at room temperature and above. Our results reveal that Xe and Kr adsorb at the open metal sites, with adsorption geometries well reproduced by DFT calculations. The measured temperature-dependent adsorption capacity of Xe is substantially larger than that for Kr, indicating the selectivity of Xe over Kr and is consistent with the more negative adsorption energy (dominated by van der Waals dispersion interactions) predicted from DFT. Our results reveal critical structural and energetic information about host–guest interactions that dictate the selective adsorption mechanism of these two inert gases, providing guidance for the design and synthesis of new MOF materials for the separation of environmentally hazardous gases from nuclear reprocessing applications.

  13. Atomic charges for modeling metal–organic frameworks: Why and how

    SciTech Connect

    Hamad, Said Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel

    2015-03-15

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.

  14. Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

    SciTech Connect

    Ihm, Yungok; Cooper, Valentino R; Gallego, Nidia C; Contescu, Cristian I; Morris, James R

    2014-01-01

    We demonstrate a successful, efficient framework for predicting gas adsorption properties in real materials based on first-principles calculations, with a specific comparison of experiment and theory for methane adsorption in activated carbons. These carbon materials have different pore size distributions, leading to a variety of uptake characteristics. Utilizing these distributions, we accurately predict experimental uptakes and heats of adsorption without empirical potentials or lengthy simulations. We demonstrate that materials with smaller pores have higher heats of adsorption, leading to a higher gas density in these pores. This pore-size dependence must be accounted for, in order to predict and understand the adsorption behavior. The theoretical approach combines: (1) ab initio calculations with a van der Waals density functional to determine adsorbent-adsorbate interactions, and (2) a thermodynamic method that predicts equilibrium adsorption densities by directly incorporating the calculated potential energy surface in a slit pore model. The predicted uptake at P=20 bar and T=298 K is in excellent agreement for all five activated carbon materials used. This approach uses only the pore-size distribution as an input, with no fitting parameters or empirical adsorbent-adsorbate interactions, and thus can be easily applied to other adsorbent-adsorbate combinations.

  15. Density functional theory calculations of the turbostratically disordered compound [(SnSe)1+y]m(VSe2)n

    DOE PAGES [OSTI]

    Rudin, Sven P.; Johnson, David C.

    2015-04-30

    Among composite materials that layer constituent substances of nanoscale thicknesses, [(SnSe)1+y ]m(VSe2)n emerges as an example where the constituents retain incommensurate lattice structures. Perpendicular to the stacking direction, the system exhibits random translations and random rotations on average, i.e., turbostratic disorder, with local regions showing twelvefold diffraction patterns. Earlier theoretical work on these structures showed that combining density functional theory with an empirical treatment of the van der Waals interaction gave structural parameters in good agreement with experiment, but no attempt was made to examine the relative orientations. Here we approximate the extended system with one extended constituent and onemore » finite constituent, which allows the treatment of all relative orientations on equal footing. Furthermore, the calculations show how the twelvefold periodicity follows from how the ions of the SnSe layer lock in with favored positions relative to the VSe2 layer, and the associated energy scale supports arguments for the overall turbostratic disorder.« less

  16. Carbon based thirty six atom spheres

    DOEpatents

    Piskoti, Charles R.; Zettl, Alex K.; Cohen, Marvin L.; Cote, Michel; Grossman, Jeffrey C.; Louie, Steven G.

    2005-09-06

    A solid phase or form of carbon is based on fullerenes with thirty six carbon atoms (C.sub.36). The C.sub.36 structure with D.sub.6h symmetry is one of the two most energetically favorable, and is conducive to forming a periodic system. The lowest energy crystal is a highly bonded network of hexagonal planes of C.sub.36 subunits with AB stacking. The C.sub.36 solid is not a purely van der Waals solid, but has covalent-like bonding, leading to a solid with enhanced structural rigidity. The solid C.sub.36 material is made by synthesizing and selecting out C.sub.36 fullerenes in relatively large quantities. A C.sub.36 rich fullerene soot is produced in a helium environment arc discharge chamber by operating at an optimum helium pressure (400 torr). The C.sub.36 is separated from the soot by a two step process. The soot is first treated with a first solvent, e.g. toluene, to remove the higher order fullerenes but leave the C.sub.36. The soot is then treated with a second solvent, e.g. pyridine, which is more polarizable than the first solvent used for the larger fullerenes. The second solvent extracts the C.sub.36 from the soot. Thin films and powders can then be produced from the extracted C.sub.36. Other materials are based on C.sub.36 fullerenes, providing for different properties.

  17. Raman vibrational spectra of bulk to monolayer ReS2 with lower symmetry

    SciTech Connect

    Feng, Yanqing; Zhou, Wei; Wang, Yaojia; Zhou, Jian; Liu, Erfu; Fu, Yajun; Ni, Zhenhua; Wu, Xinglong; Yuan, Hongtao; Miao, Feng; Wang, Baigeng; Wan, Xiangang; Xing, Dingyu

    2015-08-26

    Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however has its limitations on identifying all symmetry allowing Raman modes and determining the corresponding crystal structure of 2D layered materials with high symmetry like graphene and MoS2. Due to lower structural symmetry and extraordinary weak interlayer coupling of ReS2, we successfully identified all 18 first-order Raman active modes for bulk and monolayer ReS2. Without van der Waals (vdW) correction, our local density approximation (LDA) calculations successfully reproduce all the Raman modes. Our calculations also suggest no surface reconstruction effect and the absence of low frequency rigid-layer Raman modes below 100 cm-1. As a result, combining with Raman and LDA thus provides a general approach for studying the vibrational and structural properties of 2D layered materials with lower symmetry.

  18. Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

    DOE PAGES [OSTI]

    Bradley, Aaron J.; M. Ugeda, Miguel; da Jornada, Felipe H.; Qiu, Diana Y.; Ruan, Wei; Zhang, Yi; Wickenburg, Sebastian; Riss, Alexander; Lu, Jiong; Mo, Sung-Kwan; et al

    2015-03-16

    Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution ofmore » the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.« less

  19. Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

    SciTech Connect

    Bradley, Aaron J.; M. Ugeda, Miguel; da Jornada, Felipe H.; Qiu, Diana Y.; Ruan, Wei; Zhang, Yi; Wickenburg, Sebastian; Riss, Alexander; Lu, Jiong; Mo, Sung-Kwan; Hussain, Zahid; Shen, Zhi-Xun; Louie, Steven G.; Crommie, Michael F.

    2015-03-16

    Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution of the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.

  20. Raman vibrational spectra of bulk to monolayer ReS2 with lower symmetry

    DOE PAGES [OSTI]

    Feng, Yanqing; Zhou, Wei; Wang, Yaojia; Zhou, Jian; Liu, Erfu; Fu, Yajun; Ni, Zhenhua; Wu, Xinglong; Yuan, Hongtao; Miao, Feng; et al

    2015-08-26

    Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however has its limitations on identifying all symmetry allowing Raman modes and determining the corresponding crystal structure of 2D layered materials with high symmetry like graphene and MoS2. Due to lower structural symmetry and extraordinary weak interlayer coupling of ReS2, we successfully identified all 18 first-order Raman active modes for bulk and monolayer ReS2. Without van der Waals (vdW) correction, our local density approximation (LDA) calculations successfully reproduce all themore » Raman modes. Our calculations also suggest no surface reconstruction effect and the absence of low frequency rigid-layer Raman modes below 100 cm-1. As a result, combining with Raman and LDA thus provides a general approach for studying the vibrational and structural properties of 2D layered materials with lower symmetry.« less

  1. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    SciTech Connect

    Duan, Yuhua; Stinespring, Charter D.; Chorpening, Benjamin

    2015-06-18

    To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.

  2. Analytical energy gradient for the two-component normalized elimination of the small component method

    SciTech Connect

    Zou, Wenli; Filatov, Michael; Cremer, Dieter

    2015-06-07

    The analytical gradient for the two-component Normalized Elimination of the Small Component (2c-NESC) method is presented. The 2c-NESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac spin-orbit (SO) splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000)]. The effect of spin-orbit coupling (SOC) on molecular geometries is analyzed utilizing the properties of the frontier orbitals and calculated SO couplings. It is shown that bond lengths can either be lengthened or shortened under the impact of SOC where in the first case the influence of low lying excited states with occupied antibonding orbitals plays a role and in the second case the jj-coupling between occupied antibonding and unoccupied bonding orbitals dominates. In general, the effect of SOC on bond lengths is relatively small (≤5% of the scalar relativistic changes in the bond length). However, large effects are found for van der Waals complexes Hg{sub 2} and Cn{sub 2}, which are due to the admixture of more bonding character to the highest occupied spinors.

  3. Wrinkles of graphene on Ir(111): Macroscopic network ordering and internal multi-lobed structure

    SciTech Connect

    Petrovic, Marin; Sadowski, Jerzy T.; Siber, Antonio; Kralj, Marko

    2015-07-17

    The large-scale production of graphene monolayer greatly relies on epitaxial samples which often display stress-relaxation features in the form of wrinkles. Wrinkles of graphene on Ir(111) are found to exhibit a fairly well ordered interconnecting network which is characterized by low-energy electron microscopy (LEEM). The high degree of quasi-hexagonal network arrangement for the graphene aligned to the underlying substrate can be well described as a (non-Poissonian) Voronoi partition of a plane. The results obtained strongly suggest that the wrinkle network is frustrated at low temperatures, retaining the order inherited from elevated temperatures when the wrinkles interconnect in junctions which most often join three wrinkles. Such frustration favors the formation of multi-lobed wrinkles which are found in scanning tunneling microscopy (STM) measurements. The existence of multiple lobes is explained within a model accounting for the interplay of the van der Waals attraction between graphene and iridium and bending energy of the wrinkle. The presented study provides new insights into wrinkling of epitaxial graphene and can be exploited to further expedite its application.

  4. Imaging Hindered Rotations of Alkoxy Species on TiO2(110)

    SciTech Connect

    Zhang, Zhenrong; Rousseau, Roger J.; Gong, Jinlong; Kay, Bruce D.; Dohnalek, Zdenek

    2009-12-16

    We present the first study of the rotational dynamics of organic species on any oxide surface. Specifically, variable-temperature scanning tunneling microscopy (STM) and dispersion-corrected density functional theory are used to study the alkyl chain conformational disorder and dynamics of 1-, 2-, 3- and 4-octoxy on rutile TiO2(110). Initially, the geminate pairs of the octoxy and bridging hydroxyl species are created via octanol dissociation on bridging-oxygen (Ob) vacancy defects. The STM images provide time averaged snapshots of octoxy species rotating among multiple energetically nearly-degenerate configurations accessible at a given temperature. In the calculations we find that the underlying corrugated potential energy surface is a result of the interplay between attractive Van der Waals dispersion forces leading to weak attractive C...Ti and repulsive C...Ob interactions which lead to large barriers of 50-70kJmol-1 for the rotation of the octoxy alkyl chains across the Ob rows. In the presence of the germinal hydroxyl groups we find that the relative populations of the various conformations as well as the rotational barriers are perturbed by the presence of geminate hydroxyl due to additional C...hydroxyl repulsions.

  5. Low-frequency 1/f noise in MoS{sub 2} transistors: Relative contributions of the channel and contacts

    SciTech Connect

    Renteria, J.; Jiang, C.; Samnakay, R.; Rumyantsev, S. L.; Goli, P.; Balandin, A. A.; Shur, M. S.

    2014-04-14

    We report on the results of the low-frequency (1/f, where f is frequency) noise measurements in MoS{sub 2} field-effect transistors revealing the relative contributions of the MoS{sub 2} channel and Ti/Au contacts to the overall noise level. The investigation of the 1/f noise was performed for both as fabricated and aged transistors. It was established that the McWhorter model of the carrier number fluctuations describes well the 1/f noise in MoS{sub 2} transistors, in contrast to what is observed in graphene devices. The trap densities extracted from the 1/f noise data for MoS{sub 2} transistors, are 2??10{sup 19}?eV{sup ?1}cm{sup ?3} and 2.5??10{sup 20}?eV{sup ?1}cm{sup ?3} for the as fabricated and aged devices, respectively. It was found that the increase in the noise level of the aged MoS{sub 2} transistors is due to the channel rather than the contact degradation. The obtained results are important for the proposed electronic applications of MoS{sub 2} and other van der Waals materials.

  6. Assessing photocatalytic power of g-C{sub 3}N{sub 4} for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

    SciTech Connect

    Osorio-Guillén, J. M.; Espinosa-García, W. F.; Moyses Araujo, C.

    2015-09-07

    First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C{sub 3}N{sub 4}, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the GW approximation. First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO{sub 2} to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H{sub 2}O/O{sub 2} oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C{sub 3}N{sub 4}.

  7. Modeling solvation effects in real-space and real-time within density functional approaches

    SciTech Connect

    Delgado, Alain; Corni, Stefano; Pittalis, Stefano; Rozzi, Carlo Andrea

    2015-10-14

    The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

  8. Backbone N{sub x}H compounds at high pressures

    SciTech Connect

    Goncharov, Alexander F.; Holtgrewe, Nicholas; Qian, Guangrui; Hu, Chaohao; Oganov, Artem R.; Somayazulu, Maddury; Stavrou, Elissaios; Pickard, Chris J.; and others

    2015-06-07

    Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N{sub 2} and H{sub 2} up to 55 GPa. Our experiments show the formation of structurally complex van der Waals compounds [see also D. K. Spaulding et al., Nat. Commun. 5, 5739 (2014)] above 10 GPa. However, we found that these N{sub x}H (0.5 < x < 1.5) compounds transform abruptly to new oligomeric materials through barochemistry above 47 GPa and photochemistry at pressures as low as 10 GPa. These oligomeric compounds can be recovered to ambient pressure at T < 130 K, whereas at room temperature, they can be metastable on pressure release down to 3.5 GPa. Extensive theoretical calculations show that such oligomeric materials become thermodynamically more stable in comparison to mixtures of N{sub 2}, H{sub 2}, and NH{sub 3} above approximately 40 GPa. Our results suggest new pathways for synthesis of environmentally benign high energy-density materials. These materials could also exist as alternative planetary ices.

  9. Tunable Polarity Behavior and Self-Driven Photoswitching in p-WSe2/n-WS2 Heterojunctions

    SciTech Connect

    Huo, Nengjie; Yang, Juehan; Huang, Le; Wei, Zhongming; Li, Shu-Shen; Wei, Su-Huai; Li, Jingbo

    2015-08-21

    In Van der Waals (vdW) p–n heterojunctions consisting of various 2D layer compounds are fascinating new artificial materials that can possess novel physics and functionalities enabling the next-generation of electronics and optoelectronics devices. Here, it is reported that the WSe2/WS2 p–n heterojunctions perform novel electrical transport properties such as distinct rectifying, ambipolar, and hysteresis characteristics. Intriguingly, the novel tunable polarity transition along a route of n-“anti-bipolar”–p-ambipolar is observed in the WSe2/WS2 heterojunctions owing to the successive work of conducting channels of junctions, p-WSe2 and n-WS2 on the electrical transport of the whole systems. Moreover, the type-II band alignment we obtained from first principle calculations and built-in potential in this vdW heterojunction can also facilitate the efficient electron–hole separation, thus enabling the significant photovoltaic effect and a much enhanced self-driven photoswitching response in this system.

  10. Organic molecules deposited on graphene: A computational investigation of self-assembly and electronic structure

    SciTech Connect

    Oliveira, I. S. S. de; Miwa, R. H.

    2015-01-28

    We use ab initio simulations to investigate the adsorption and the self-assembly processes of tetracyanoquinodimethane (TCNQ), tetrafluoro-tetracyanoquinodimethane (F4-TCNQ), and tetrasodium 1,3,6,8-pyrenetetrasulfonic acid (TPA) on the graphene surface. We find that there are no chemical bonds at the moleculegraphene interface, even at the presence of grain boundaries on the graphene surface. The molecules bond to graphene through van der Waals interactions. In addition to the moleculegraphene interaction, we performed a detailed study of the role played by the (lateral) moleculemolecule interaction in the formation of the, experimentally verified, self-assembled layers of TCNQ and TPA on graphene. Regarding the electronic properties, we calculate the electronic charge transfer from the graphene sheet to the TCNQ and F4-TCNQ molecules, leading to a p-doping of graphene. Meanwhile, such charge transfer is reduced by an order of magnitude for TPA molecules on graphene. In this case, it is not expected a significant doping process upon the formation of self-assembled layer of TPA molecules on the graphene sheet.

  11. Wrinkles of graphene on Ir(111): Macroscopic network ordering and internal multi-lobed structure

    DOE PAGES [OSTI]

    Petrovic, Marin; Sadowski, Jerzy T.; Siber, Antonio; Kralj, Marko

    2015-07-17

    The large-scale production of graphene monolayer greatly relies on epitaxial samples which often display stress-relaxation features in the form of wrinkles. Wrinkles of graphene on Ir(111) are found to exhibit a fairly well ordered interconnecting network which is characterized by low-energy electron microscopy (LEEM). The high degree of quasi-hexagonal network arrangement for the graphene aligned to the underlying substrate can be well described as a (non-Poissonian) Voronoi partition of a plane. The results obtained strongly suggest that the wrinkle network is frustrated at low temperatures, retaining the order inherited from elevated temperatures when the wrinkles interconnect in junctions which mostmore » often join three wrinkles. Such frustration favors the formation of multi-lobed wrinkles which are found in scanning tunneling microscopy (STM) measurements. The existence of multiple lobes is explained within a model accounting for the interplay of the van der Waals attraction between graphene and iridium and bending energy of the wrinkle. The presented study provides new insights into wrinkling of epitaxial graphene and can be exploited to further expedite its application.« less

  12. Fullerene (C60) films for solid lubrication

    SciTech Connect

    Bhushan, B.; Gupta, B.K.; Van Cleef, G.W.; Capp, C.E.; Coe, J.V. )

    1993-10-01

    The advent of techniques for producing gram quantities of a new form of stable, pure, solid carbon, designated as fullerene, opens a profusion of possibilities to be explored in many disciplines including tribology. Fullerenes take the form of hollow geodesic domes, which are formed from a network of pentagons and hexagons with covalently bonded carbon atoms. The C60 molecule has the highest possible symmetry (icosahedral) and assumes the shape of a soccer ball. At room temperature, fullerene molecules pack in an fcc lattice bonded with weak van der Waals attractions. Fullerenes can be dissolved in solvents such as toluene and benzene and are easily sublimed. The low surface energy, high chemical stability, spherical shape, weak intermolecular bonding, and high load bearing capacity of C60 molecules offer potential for various mechanical and tribological applications. This paper describes the crystal structure and properties of fullerenes and proposes a mechanism for self-lubricating action. Sublimed films of C60 have been produced and friction and wear performance of these films in various operating environments are the subject of this paper. The results of this study indicate that C60, owing to its unique crystal structure and bonding, may be a promising solid lubricant. 31 refs.

  13. Chapter 20: Graphite

    SciTech Connect

    Burchell, Timothy D

    2012-01-01

    Graphite is truly a unique material. Its structure, from the nano- to the millimeter scale give it remarkable properties that lead to numerous and diverse applications. Graphite bond anisotropy, with strong in-plane covalent bonds and weak van der Waals type bonding between the planes, gives graphite its unique combination of properties. Easy shear of the crystal, facilitated by weak interplaner bonds allows graphite to be used as a dry lubricant, and is responsible for the substances name! The word graphite is derived from the Greek to write because of graphites ability to mark writing surfaces. Moreover, synthetic graphite contains within its structure, porosity spanning many orders of magnitude in size. The thermal closure of these pores profoundly affects the properties for example, graphite strength increases with temperature to temperatures in excess of 2200 C. Consequently, graphite is utilized in many high temperature applications. The basic physical properties of graphite are reviewed here. Graphite applications include metallurgical; (aluminum and steel production), single crystal silicon production, and metal casting; electrical (motor brushes and commutators); mechanical (seals, bearings and bushings); and nuclear applications, (see Chapter 91, Nuclear Graphite). Here we discuss the structure, manufacture, properties, and applications of Graphite.

  14. Atomistic simulations of nanowelding of single-crystal and amorphous gold nanowires

    SciTech Connect

    Wu, Cheng-Da; Fang, Te-Hua Wu, Chung-Chin

    2015-01-07

    The mechanism and quality of the welding of single-crystal (SC) and amorphous gold nanowires (NWs) with head-to-head contact are studied using molecular dynamics simulations based on the second-moment approximation of the many-body tight-binding potential. The results are discussed in terms of atomic trajectories, slip vectors, stress, and radial distribution function. Simulation results show that the alignment for the amorphous NWs during welding is easier than that for the SC NWs due to the former's relatively stable geometry. A few dislocations nucleate and propagate on the (111) close-packed plane (slip plane) inside the SC NWs during the welding and stretching processes. During welding, an incomplete jointing area first forms through the interactions of the van der Waals attractive force, and the jointing area increases with increasing extent of contact between the two NWs. A crystallization transition region forms in the jointing area for the welding of SC-amorphous or amorphous-SC NWs. With increasing interference, an amorphous gold NW shortens more than does a SC gold NW due to the former's relatively poor strength. The pressure required for welding decreases with increasing temperature.

  15. Interactions of multiquark states in the chromodielectric model

    SciTech Connect

    Martens, Gunnar; Greiner, Carsten; Leupold, Stefan; Mosel, Ulrich

    2006-05-01

    We investigate 4-quark (qqqq) systems as well as multiquark states with a large number of quarks and antiquarks using the chromodielectric model. In the former type of systems the flux distribution and the corresponding energy of such systems for planar and nonplanar geometries are studied. From the comparison to the case of two independent qq-strings we deduce the interaction potential between two strings. We find an attraction between strings and a characteristic string flip if there are two degenerate string combinations between the four particles. The interaction shows no strong Van-der-Waals forces and the long range behavior of the potential is well described by a Yukawa potential, which might be confirmed in future lattice calculations. The multiquark states develop an inhomogeneous porous structure even for particle densities large compared to nuclear matter constituent quark densities. We present first results of the dependence of the system on the particle density pointing towards a percolation type of transition from a hadronic matter phase to a quark matter phase. The critical energy density is found at {epsilon}{sub c}=1.2 GeV/fm{sup 3}.

  16. Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

    DOE PAGES [OSTI]

    Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A.; Lee, Jaekwang; Idrobo Tapia, Juan Carlos; Chi, Miaofang; Rouleau, Christopher M.; Geohegan, David B.; et al

    2015-01-21

    Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale andmore » the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.« less

  17. Revealing the preferred interlayer orientations and stackings of two-dimensional bilayer gallium selenide crystals

    SciTech Connect

    Li, Xufan; Basile Carrasco, Leonardo A.; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A.; Lee, Jaekwang; Idrobo Tapia, Juan Carlos; Chi, Miaofang; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai

    2015-01-21

    Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0° or 60° interlayer rotations. The commensurate stacking configurations (AA' and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale and the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. Here, the combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.

  18. 2D-network of inorganic-organic hybrid material built on Keggin type polyoxometallate and amino acid: [L-C{sub 2}H{sub 6}NO{sub 2}]{sub 3}[(PO{sub 4})Mo{sub 12}O{sub 36}].5H{sub 2}O

    SciTech Connect

    Alizadeh, M.H. Mirzaei, M.; Razavi, H.

    2008-03-04

    A new inorganic-organic hybrid material based on polyoxometallate, [L-C{sub 2}H{sub 6}NO{sub 2}]{sub 3}[(PO{sub 4})Mo{sub 12}O{sub 36}].5H{sub 2}O, has been successfully synthesized and characterized by single-crystal X-ray analysis, elemental analysis, infrared and ultraviolet spectroscopy, proton nuclear magnetic resonance and differential thermal analysis techniques. The title compound crystallizes in the monoclinic space group, P2{sub 1}/c{sub ,} with a = 12.4938 (8) A, b = 19.9326 (12) A, c = 17.9270 (11) A, {beta} = 102.129 (1){sup o}, V = 4364.8 (5) A{sup 3}, Z = 4 and R{sub 1}(wR{sub 2}) = 0.0513, 0.0877. The most remarkable structural feature of this hybrid can be described as two-dimensional inorganic infinite plane-like (2D/{infinity} [(PO{sub 4})Mo{sub 12}O{sub 36}]{sup 3-}) which forming via weak Van der Waals interactions along the z axis. The characteristic band of the Keggin anion [(PO{sub 4})Mo{sub 12}O{sub 36}]{sup 3-} appears at 210 nm in the UV spectrum. Thermal analysis indicates that the Keggin anion skeleton begins to decompose at 520 deg. C.

  19. Structural Basis for Streptogramin B Resistance in Staphylococcus aureus by Virginiamycin B Lyase

    SciTech Connect

    Korczynska,M.; Mukhtar, T.; Wright, G.; Berghuis, A.

    2007-01-01

    The streptogramin combination therapy of quinupristin-dalfopristin (Synercid) is used to treat infections caused by bacterial pathogens, such as methicillin-resistant Staphylococcus aureus and vancomycin-resistant Enterococcus faecium. However, the effectiveness of this therapy is being compromised because of an increased incidence of streptogramin resistance. One of the clinically observed mechanisms of resistance is enzymatic inactivation of the type B streptogramins, such as quinupristin, by a streptogramin B lyase, i.e., virginiamycin B lyase (Vgb). The enzyme catalyzes the linearization of the cyclic antibiotic via a cleavage that requires a divalent metal ion. Here, we present crystal structures of Vgb from S. aureus in its apoenzyme form and in complex with quinupristin and Mg{sup 2+} at 1.65- and 2.8-{angstrom} resolution, respectively. The fold of the enzyme is that of a seven-bladed {beta}-propeller, although the sequence reveals no similarity to other known members of this structural family. Quinupristin binds to a large depression on the surface of the enzyme, where it predominantly forms van der Waals interactions. Validated by site-directed mutagenesis studies, a reaction mechanism is proposed in which the initial abstraction of a proton is facilitated by a Mg{sup 2+}-linked conjugated system. Analysis of the Vgb-quinupristin structure and comparison with the complex between quinupristin and its natural target, the 50S ribosomal subunit, reveals features that can be exploited for developing streptogramins that are impervious to Vgb-mediated resistance.

  20. Solvation Phenomena in Dilute Solutions: Formal, Experimental Evidence, and Modeling Implications

    SciTech Connect

    Chialvo, Ariel A

    2013-01-01

    We review the fundamentals underlying a general molecular-based formalism for the microscopic interpretation of the solvation phenomena involving sparingly soluble solutes in compressible media, an approach that hinges around the unambiguous splitting of the species correlation function integrals into short-(finite) and long-ranged (diverging) contributions at infinite dilution, where this condition is taken as the reference system for the derivation of composition expansions. Then, we invoke the formalism (a) to illustrate the well-behaved nature of the solvation contributions to the mechanical partial molecular properties of solutes at infinite dilution, (b) to guide the development of, and provide molecular-based support to, the macroscopic modeling of high-temperature dilute aqueous-electrolyte solutions, (c) to study solvation effects on the kinetic rate constants of reactions in near-critical solvents in an attempt to understand from a microscopic perspective the macroscopic evidence regarding the thermodynamic pressure effects, and (d) to interpret the microscopic mechanism behind synergistic solvation effects involving either co-solutes or co-solvents, and provide a molecular argument on the unsuitability of the van der Waals one-fluid (vdW-1f) mixing rules for the 2 description of weakly attractive solutes in compressible solvents. Finally, we develop thermodynamically consistent perturbation expansions, around the infinite dilution reference, for the species residual properties in binary and ternary mixtures, and discuss the theoretical and modeling implications behind ad hoc first-order truncated expansions.

  1. Hydrophobic ionic liquids

    DOEpatents

    Koch, Victor R.; Nanjundiah, Chenniah; Carlin, Richard T.

    1998-01-01

    Ionic liquids having improved properties for application in non-aqueous batteries, electrochemical capacitors, electroplating, catalysis and chemical separations are disclosed. Exemplary compounds have one of the following formulas: ##STR1## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4, R.sub.5, and R.sub.6 are either H; F; separate alkyl groups of from 1 to 4 carbon atoms, respectively, or joined together to constitute a unitary alkylene radical of from 2 to 4 carbon atoms forming a ring structure converging on N; or separate phenyl groups; and wherein the alkyl groups, alkylene radicals or phenyl groups may be substituted with electron withdrawing groups, preferably F--, Cl--, CF.sub.3 --, SF.sub.5 --, CF.sub.3 S--, (CF.sub.3).sub.2 CHS-- or (CF.sub.3).sub.3 CS--; and X.sup.- is a non-Lewis acid-containing polyatomic anion having a van der Waals volume exceeding 100 .ANG..sup.3.

  2. Hydrophobic ionic liquids

    DOEpatents

    Koch, V.R.; Nanjundiah, C.; Carlin, R.T.

    1998-10-27

    Ionic liquids having improved properties for application in non-aqueous batteries, electrochemical capacitors, electroplating, catalysis and chemical separations are disclosed. Exemplary compounds have one of the following formulas shown in a diagram wherein R{sub 1}, R{sub 2}, R{sub 3}, R{sub 4}, R{sub 5}, and R{sub 6} are either H; F; separate alkyl groups of from 1 to 4 carbon atoms, respectively, or joined together to constitute a unitary alkylene radical of from 2 to 4 carbon atoms forming a ring structure converging on N; or separate phenyl groups; and wherein the alkyl groups, alkylene radicals or phenyl groups may be substituted with electron withdrawing groups, preferably F-, Cl-, CF{sub 3}-, SF{sub 5}-, CF{sub 3}S-, (CF{sub 3}){sub 2}CHS- or (CF{sub 3}){sub 3}CS-; and X{sup {minus}} is a non-Lewis acid-containing polyatomic anion having a van der Waals volume exceeding 100 {angstrom}{sup 3}. 4 figs.

  3. Interplay between intercalated oxygen superstructures and monolayer h -BN on Cu(100)

    DOE PAGES [OSTI]

    Ma, Chuanxu; Park, Jewook; Liu, Lei; Kim, Yong-Sung; Yoon, Mina; Baddorf, Arthur P.; Gu, Gong; Li, An-Ping

    2016-08-18

    The confinement effect of intercalated atoms in van der Waals heterostructures can lead to interesting interactions between the confined atoms or molecules and the overlaying two-dimensional (2D) materials. In this paper, we report the formation of ordered Cu(100) p(2×2) oxygen superstructures by oxygen intercalation under the monolayer hexagonal boron nitride (h-BN) on Cu after annealing. By using scanning tunneling microscopy and x-ray photoelectron spectroscopy, we identify the superstructure and reveal its roles in passivating the exposed Cu surfaces, decoupling h-BN and Cu, and disintegrating h-BN monolayers. The oxygen superstructure appears as a 2D pattern on the exposed Cu surface ormore » quasi-1D stripes of paired oxygen intercalated in the interface of h-BN and Cu predominantly oriented along the moiré modulations. The oxygen superstructure is shown to etch the overlaying h-BN monolayer in a thermal annealing process. After extended annealing, the h-BN monolayer disintegrates into nanoislands with zigzag edges. Finally, we discuss the implications of these findings on the stability and oxidation resistance of h-BN and relate them to challenges in process integration and 2D heterostructures.« less

  4. Combustion-related studies using weakly-bonded complexes

    SciTech Connect

    Beaudet, R.A.

    1993-12-01

    Binary van der Waals complexes involving species of interest to combustion research are prepared in supersonic free-jet expansions, and their photochemical and photophysical properties are probed by using IR tunable diode laser (TDL) spectroscopy. In the first phase, geometries and other molecular properties are being determined from vibration-rotational spectra. In the second phase, these complexes will be used as precursors to study photoinitiated reactions in precursor geometry limited environments. Two complementary classes of binary complexes are being investigated. The first involves molecular oxygen and hydrogen containing constituents (e.g. O{sub 2}-HCN, O{sub 2}-HF, O{sub 2}-HCl, O{sub 2}-HBr, O{sub 2}-HI and O{sub 2}-hydrocarbons). These species are interesting candidates for study since upon photodissociating the hydride portion, the reaction H and O{sub 2} via the vibrationally excited HO{sub 2} intermediate can conceivably be studied, (e.g. BrH-O{sub 2} + hv(193 nm) {yields} Br-H-O{sub 2} {yields} Br + HO{sub 2} {yields} Br + OH + O). High resolution IR spectroscopy of such complexes have not been obtained previously and the structural information deriving from IR spectra is certainly very useful for better designing and understanding photoinitiated reactions that occur in these complexes.

  5. Real-time observation of epitaxial graphene domain reorientation

    DOE PAGES [OSTI]

    Thuermer, Konrad; Foster, Michael E.; Bartelt, Norman Charles; Rogge, Paul C.; Lawrence Berkeley National Lab.; McCarty, Kevin F.; Dubon, Oscar D.; Lawrence Berkeley National Lab.; Bartelt, Norman C.

    2015-04-20

    Graphene films grown by vapour deposition tend to be polycrystalline due to the nucleation and growth of islands with different in-plane orientations. Here, using low-energy electron microscopy, we find that micron-sized graphene islands on Ir(111) rotate to a preferred orientation during thermal annealing. We observe three alignment mechanisms: the simultaneous growth of aligned domains and dissolution of rotated domains, that is, ‘ripening’; domain boundary motion within islands; and continuous lattice rotation of entire domains. By measuring the relative growth velocity of domains during ripening, we estimate that the driving force for alignment is on the order of 0.1 meV permore » C atom and increases with rotation angle. A simple model of the orientation-dependent energy associated with the moiré corrugation of the graphene sheet due to local variations in the graphene–substrate interaction reproduces the results. This study suggests new strategies for improving the van der Waals epitaxy of 2D materials.« less

  6. Real-time observation of epitaxial graphene domain reorientation

    SciTech Connect

    Thuermer, Konrad; Foster, Michael E.; Bartelt, Norman Charles; Rogge, Paul C.; McCarty, Kevin F.; Dubon, Oscar D.; Bartelt, Norman C.

    2015-04-20

    Graphene films grown by vapour deposition tend to be polycrystalline due to the nucleation and growth of islands with different in-plane orientations. Here, using low-energy electron microscopy, we find that micron-sized graphene islands on Ir(111) rotate to a preferred orientation during thermal annealing. We observe three alignment mechanisms: the simultaneous growth of aligned domains and dissolution of rotated domains, that is, ‘ripening’; domain boundary motion within islands; and continuous lattice rotation of entire domains. By measuring the relative growth velocity of domains during ripening, we estimate that the driving force for alignment is on the order of 0.1 meV per C atom and increases with rotation angle. A simple model of the orientation-dependent energy associated with the moiré corrugation of the graphene sheet due to local variations in the graphene–substrate interaction reproduces the results. This study suggests new strategies for improving the van der Waals epitaxy of 2D materials.

  7. Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI 3

    SciTech Connect

    McGuire, Michael A.; Dixit, Hemant; Cooper, Valentino R.; Sales, Brian C.

    2014-12-23

    Here, we examine the crystallographic and magnetic properties of single crystals of CrI3, an easily cleavable, layered and insulating ferromagnet with a Curie temperature of 61 K. Our X-ray diffraction studies reveal a first-order crystallographic phase transition occurring near 210–220 K upon warming, with significant thermal hysteresis. The low-temperature structure is rhombohedral (R$\\bar{3}$, BiI3-type) and the high-temperature structure is monoclinic (C2/m, AlCl3-type). Evidence for coupling between the crystallographic and magnetic degrees of freedom in CrI3 was found; we observed an anomaly in the interlayer spacing at the Curie temperature and an anomaly in the magnetic susceptibility at the structural transition. First-principles calculations reveal the importance of proper treatment of the long-ranged interlayer forces, and van der Waals density functional theory does an excellent job of predicting the crystal structures and their relative stability. Our calculations suggest that the ferromagnetic order found in the bulk material may persist into monolayer form, suggesting that CrI3 and other chromium trihalides may be promising materials for spintronic and magnetoelectronic research.

  8. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    DOE PAGES [OSTI]

    Duan, Yuhua; Stinespring, Charter D.; Chorpening, Benjamin

    2015-06-18

    To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine abovemore » the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.« less

  9. Enhanced gas adsorption on graphitic substrates via defects and local curvature: A density functional theory study

    DOE PAGES [OSTI]

    Dutta, Debosruti; Wood, Brandon C.; Bhide, Shreyas Y.; Ayappa, K. Ganapathy; Narasimhan, Shobhana

    2014-03-24

    Using van-der-Waals-corrected density functional theory calculations, we explore the possibility of engineering the local structure and morphology of high-surface-area graphene-derived materials to improve the uptake of methane and carbon dioxide for gas storage and sensing. We test the sensitivity of the gas adsorption energy to the introduction of native point defects, curvature, and the application of strain. The binding energy at topological point defect sites is inversely correlated with the number of missing carbon atoms, causing Stone–Wales defects to show the largest enhancement with respect to pristine graphene (~20%). Improvements of similar magnitude are observed at concavely curved surfaces inmore » buckled graphene sheets under compressive strain, whereas tensile strain tends to weaken gas binding. Trends for CO2 and CH4 are similar, although CO2 binding is generally stronger by ~4 to 5 kJ mol–1. Furthermore, the differential between the adsorption of CO2 and CH4 is much higher on folded graphene sheets and at concave curvatures; this could possibly be leveraged for CH4/CO2 flow separation and gas-selective sensors.« less

  10. New approach for the solution of optimal control problems on parallel machines. Doctoral thesis

    SciTech Connect

    Stech, D.J.

    1990-01-01

    This thesis develops a highly parallel solution method for nonlinear optimal control problems. Balakrishnan's epsilon method is used in conjunction with the Rayleigh-Ritz method to convert the dynamic optimization of the optimal control problem into a static optimization problem. Walsh functions and orthogonal polynomials are used as basis functions to implement the Rayleigh-Ritz method. The resulting static optimization problem is solved using matrix operations which have well defined massively parallel solution methods. To demonstrate the method, a variety of nonlinear optimal control problems are solved. The nonlinear Raleigh problem with quadratic cost and nonlinear van der Pol problem with quadratic cost and terminal constraints on the states are solved in both serial and parallel on an eight processor Intel Hypercube. The solutions using both Walsh functions and Legendre polynomials as basis functions are given. In addition to these problems which are solved in parallel, a more complex nonlinear minimum time optimal control problem and nonlinear optimal control problem with an inequality constraint on the control are solved. Results show the method converges quickly, even from relatively poor initial guesses for the nominal trajectories.

  11. An NMR (Nuclear Magnetic Resonance) Investigation of the Chemical Association and Molecular Dynamics in Asphalt Ridge Tar Sand Ore and Bitumen

    DOE R&D Accomplishments

    Netzel, D. A.; Coover, P. T.

    1987-09-01

    Preliminary studies on tar sand bitumen given in this report have shown that the reassociation of tar sand bitumen to its original molecular configuration after thermal stressing is a first-order process requiring nearly a week to establish equilibrium. Studies were also conducted on the dissolution of tar sand bitumen in solvents of varying polarity. At a high-weight fraction of solute to solvent the apparent molecular weight of the bitumen molecules was greater than that of the original bitumen when dissolved in chloroform-d{sub 1} and benzene-d{sub 6}. This increase in the apparent molecular weight may be due to micellar formation or a weak solute-solvent molecular complex. Upon further dilution with any of the solvents studied, the apparent molecular weight of the tar sand bitumen decreased because of reduced van der Waals forces of interaction and/or hydrogen bonding. To define the exact nature of the interactions, it will be necessary to have viscosity measurements of the solutions.

  12. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

    SciTech Connect

    Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Neaton, Jeffrey B.; Head-Gordon, Martin; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

    2014-03-14

    Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ?CCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Mller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ?B97X-V, perform with similar accuracy for this system, as do ?B97X and M06-L.

  13. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

    SciTech Connect

    Vazquez-Mayagoitia, Alvaro; Sherrill, David; Apra, Edoardo; Sumpter, Bobby G

    2010-01-01

    A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional (B97-D) with a semiempirical correction for van der Waals interactions have been applied to study the potential energy curves along the dissociation coordinates of weakly bound pairs of molecules governed by London dispersion and induced dipole forces. Molecules treated in this work were the parallel sandwich, T-shaped, and parallel-displaced benzene dimer, (C6H6)2; hydrogen sulfide and benzene, H2S C6H6; methane and benzene, CH4 C6H6; the methane dimer, (CH4)2; and the pyridine dimer, (C5H5N)2. We compared the potential energy curves of these functionals with previously published benchmarks at the coupled cluster singles, doubles, and perturbative triplets [CCSD(T)] complete-basis-set limit. Both functionals, XYG3 and B97-D, exhibited very good performance, reproducing accurate energies for equilibrium distances and a smooth behavior along the dissociation coordinate. Overall, we found an agreement within a few tenths of one kcal mol-1 with the CCSD(T) results across the potential energy curves.

  14. From hydrogen bonding to metal coordination and back: Porphyrin-based networks on Ag(111)

    SciTech Connect

    Studener, F. Müller, K.; Stöhr, M.; Marets, N.; Bulach, V. Hosseini, M. W.

    2015-03-14

    The self-assembly of a metal-free porphyrin bearing two pyridyl coordinating sites and two pentyl chains at trans meso positions was investigated under ultrahigh vacuum on a Ag(111) surface by scanning tunneling microscopy (STM). The STM measurements revealed a well-ordered close-packed structure with a rhombic unit cell for coverages ≤1 monolayer with their molecular plane parallel to the surface. The growth direction of the molecular islands is aligned along the step edges, which are restructured due to molecule-substrate interactions. The shorter unit cell vector of the molecular superstructure follows the 〈1-10〉 direction of the Ag(111) substrate. Hydrogen bonds between pyridyl and pyrrole groups of neighboring molecules as well as weak van der Waals forces between the pentyl chains stabilize the superstructure. Deposition of cobalt atoms onto the close-packed structure at room temperature leads to the formation of a hexagonal porous network stabilized by metal-ligand bonding between the pyridyl ligands and the cobalt atoms. Thermal annealing of the Co-coordination network at temperatures >450 K results in the transformation of the hexagonal network into a second close-packed structure. Changes in the molecule-substrate interactions due to metalation of the porphyrin core with Co as well as intermolecular interactions can explain the observed structural transformations.

  15. A new coordination mode of (E)-3-(3-hydroxyl-phenyl)-acrylic acid in copper complex: Crystal structure and magnetic properties

    SciTech Connect

    Jin, Xin; Zhou, Pei; Zheng, Chunying; Li, Hui

    2015-05-15

    A copper complex ([Cu(py){sub 2}(L){sub 2}]·2CH{sub 3}OH){sub n} (HL=(E)-3-(3-hydroxyl-phenyl)-acrylic acid) (1) with acrylic acid ligand was synthesized and structurally analyzed by IR, elemental analysis, TGA and the single-crystal X-ray diffraction methods. It is the first time to find that phenolic hydroxyl of L coordinates to Cu(II). Complex 1 exhibits 1D chain by a double-bridge of ligands, and the 3D supramolecular framework in complex 1 is constructed by π–π stacking interactions and van der Waals Contacts among the 1D chains. The magnetic properties of complex 1 have been studied. - Graphical abstract: A copper complex based on (E)-3-(3-hydroxyl-phenyl)-acrylic acid in a novel coordinated way was synthesized and a ferromagnetic exchange interactions between neighboring Cu(II) ions has be achieved. - Highlights: • A new copper complex with acrylic acid ligand was synthesized and analyzed. • We find the phenolic hydroxyl of MCA ligand coordinates to metal ion firstly. • A ferromagnetic exchange interactions between Cu(II) ions has been achieved.

  16. Noniterative Inclusion of the Triply and Quadruply Excited Clusters: The Locally Renormalized Perspective

    SciTech Connect

    Kowalski, Karol; De Jong, Wibe A.

    2006-08-31

    Noniterative inclusion of the higher=order clusters has been a subject of intensive studies aimed at developing a well balanced description of individual many-body contributions for entire ground-state potential energy surfaces. In traditional approaches, the connected quadruples are estimated directly based on perturbative arguments, which leads to excellent agreement with full CI results near the equilibrium geometry and increasingly worse energies for larger internuclear stretches. As a possible improvement to this situation, two techniques are considered as especially promising: perturbative approaches based on the similarity transformed Hamiltonians and renormalization schemes both in global and local formulation. Following the latter strategy we adopted the recently introduced Numerator-Denominator Connected expansion (NDC) [ K. Kowalski, P. Piecuch, J. Chem. Phys. 122 (2005) [074107] as an effective tool for designing new forms of noniterative corrections accounting for the joint effect of triples and quadruples. The performance of the ensuing locally renormalized CCSD(TQ) approaches (LR-CCSD(TQ) is illustrated on several examples that require either going beyond the triples approximation or describing very subtle effects encountered in Van der Waals complexes. Comparisons with other noniterative approaches are also made and some issues regarding the size-extensivity of the locally renormalized methods are addressed.

  17. Generation of defects in model lubricant monolayers and their contribution to energy dissipation in friction

    SciTech Connect

    Salmeron, Miquel

    2000-06-15

    The structural, mechanical (friction) and spectroscopic properties of model lubricant films made of self-assembled and Langmuir-Blodgett monolayers on quartz, mica and gold have been investigated with atomic force microscopy, surface forces apparatus and sum frequency generation. In these films, the molecules tend to form densely packed structures, with the alkane chains mostly vertical and parallel to each other. The SFG results suggest that under moderate pressures of a few tens of MPa, the methyl end group of the alkane chains is rotated to accommodate a terminal gauche distortion. The molecule,however, retains its upright close packed structure with a lattice periodicity when ordered, which can be resolved by AFM. At pressures above 0.1 GPa, changes in the form of collective molecular tilts take place that lower the height of the monolayer. Only certain angles of tilt are allowed that are explained by the interlocking of methylene units in neighboring chains. The discrete angular tilts are accompanied by increases in friction. A model based on the van derWaals attractive energy between chains is used to explain the stability of the films and to estimate the cohesive energy changes during tilt and, from that, the increases in friction force.

  18. Nonaqueous electrolyte for electrical storage devices

    DOEpatents

    McEwen, Alan B. (Melrose, MA); Yair, Ein-Eli (Waltham, MA)

    1999-01-01

    Improved nonaqueous electrolytes for application in electrical storage devices such as electrochemical capacitors or batteries are disclosed. The electrolytes of the invention contain salts consisting of alkyl substituted, cyclic delocalized aromatic cations, and their perfluoro derivatives, and certain polyatomic anions having a van der Waals volume less than or equal to 100 .ANG..sup.3, preferably inorganic perfluoride anions and most preferably PF.sub.6.sup.-, the salts being dissolved in organic liquids, and preferably alkyl carbonate solvents, or liquid sulfur dioxide or combinations thereof, at a concentration of greater than 0.5M and preferably greater than 1.0M. Exemplary electrolytes comprise 1-ethyl-3-methylimidazolium hexafluorophosphate dissolved in a cyclic or acylic alkyl carbonate, or methyl formate, or a combination therof. These improved electrolytes have useful characteristics such as higher conductivity, higher concentration, higher energy storage capabilities, and higher power characteristics compared to prior art electrolytes. Stacked capacitor cells using electrolytes of the invention permit high energy, high voltage storage.

  19. Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnet Fe3GeTe2

    DOE PAGES [OSTI]

    Zhuang, Houlong L.; Kent, P. R. C.; Hennig, Richard G.

    2016-04-06

    Comore » mputationally characterizing magnetic properies of novel two-dimensional (2D) materials serves as an important first step of exploring possible applications. Using density-functional theory, we show that single-layer Fe3GeTe2 is a potential 2D material with sufficiently low formation energy to be synthesized by mechanical exfoliation from the bulk phase with a van der Waals layered structure. In addition, we calculated the phonon dispersion demonstrating that single-layer Fe3GeTe2is dynamically stable. Furthermore, we find that similar to the bulk phase, 2D Fe3GeTe2 exhibits amagnetic moment that originates from a Stoner instability. In contrast to other 2D materials, we find that single-layer Fe3GeTe2 exhibits a significant uniaxial magnetocrystalline anisotropy energy of 920μ eV per Fe atom originating from spin-orbit coupling. In conclusion, we show that applying biaxial tensile strains enhances the anisotropy energy, which reveals strong magnetostriction in single-layer Fe3GeTe2 with a sizable magneostrictive coefficient. Our results indicate that single-layer Fe3GeTe2 is potentially useful for magnetic storage applications.« less

  20. Exhaust Gas Recirculation Cooler Fouling in Diesel Applications: Fundamental Studies Deposit Properties and Microstructure

    SciTech Connect

    Storey, John Morse; Sluder, Scott; Lance, Michael J; Styles, Dan; Simko, Steve

    2013-01-01

    This paper reports on the results of experimental efforts aimed at improving the understanding of the mechanisms and conditions at play in the fouling of EGR coolers. An experimental apparatus was constructed to utilize simplified surrogate heat exchanger tubes in lieu of full-size heat exchangers. The use of these surrogate tubes allowed removal of the tubes after exposure to engine exhaust for study of the deposit layer and its properties. The exhaust used for fouling the surrogate tubes was produced using a modern medium-duty diesel engine fueled with both ultra-low sulfur diesel and biodiesel blends. At long exposure times, no significant difference in the fouling rate was observed between fuel types and HC levels. Surface coatings for the tubes were also evaluated to determine their impact on deposit growth. No surface treatment or coating produced a reduction in the fouling rate or any evidence of deposit removal. In addition, microstructural analysis of the fouling layers was performed using optical and electron microscopy in order to better understand the deposition mechanism. The experimental results are consistent with thermophoretic deposition for deposit formation, and van der Waals attraction between the deposit surface and exhaust-borne particulate.

  1. Large anomalous Hall effect in ferromagnetic insulator-topological insulator heterostructures

    SciTech Connect

    Alegria, L. D.; Petta, J. R.; Ji, H.; Cava, R. J.; Yao, N.; Clarke, J. J.

    2014-08-04

    We demonstrate the van der Waals epitaxy of the topological insulator compound Bi{sub 2}Te{sub 3} on the ferromagnetic insulator Cr{sub 2}Ge{sub 2}Te{sub 6}. The layers are oriented with (001)Bi{sub 2}Te{sub 3}||(001)Cr{sub 2}Ge{sub 2}Te{sub 6} and (110)Bi{sub 2}Te{sub 3}||(100)Cr{sub 2}Ge{sub 2}Te{sub 6}. Cross-sectional transmission electron microscopy indicates the formation of a sharp interface. At low temperatures, bilayers consisting of Bi{sub 2}Te{sub 3} on Cr{sub 2}Ge{sub 2}Te{sub 6} exhibit a large anomalous Hall effect (AHE). Tilted field studies of the AHE indicate that the easy axis lies along the c-axis of the heterostructure, consistent with magnetization measurements in bulk Cr{sub 2}Ge{sub 2}Te{sub 6}. The 61 K Curie temperature of Cr{sub 2}Ge{sub 2}Te{sub 6} and the use of near-stoichiometric materials may lead to the development of spintronic devices based on the AHE.

  2. Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers

    SciTech Connect

    Collignon, Barbara C; Schultz, Roland; Smith, Jeremy C; Baudry, Jerome Y

    2011-01-01

    A message passing interface (MPI)-based implementation (Autodock4.lga.MPI) of the grid-based docking program Autodock4 has been developed to allow simultaneous and independent docking of multiple compounds on up to thousands of central processing units (CPUs) using the Lamarkian genetic algorithm. The MPI version reads a single binary file containing precalculated grids that represent the protein-ligand interactions, i.e., van der Waals, electrostatic, and desolvation potentials, and needs only two input parameter files for the entire docking run. In comparison, the serial version of Autodock4 reads ASCII grid files and requires one parameter file per compound. The modifications performed result in significantly reduced input/output activity compared with the serial version. Autodock4.lga.MPI scales up to 8192 CPUs with a maximal overhead of 16.3%, of which two thirds is due to input/output operations and one third originates from MPI operations. The optimal docking strategy, which minimizes docking CPU time without lowering the quality of the database enrichments, comprises the docking of ligands preordered from the most to the least flexible and the assignment of the number of energy evaluations as a function of the number of rotatable bounds. In 24 h, on 8192 high-performance computing CPUs, the present MPI version would allow docking to a rigid protein of about 300K small flexible compounds or 11 million rigid compounds.

  3. Fluid Phase Lipid Areas and Bilayer Thicknesses of Commonly Used Phosphatidylcholines as a Function of Temperature

    SciTech Connect

    Kucerka, Norbert; Nieh, Mu-Ping; Katsaras, John

    2011-01-01

    The structural parameters of fluid phase bilayers composed of phosphatidylcholines with fully saturated, mixed, and branched fatty acid chains, at several temperatures, have been determined by simultaneously analyzing small-angle neutron and X-ray scattering data. Bilayer parameters, such as area per lipid and overall bilayer thickness have been obtained in conjunction with intrabilayer structural parameters (e.g. hydrocarbon region thickness). The results have allowed us to assess the effect of temperature and hydrocarbon chain composition on bilayer structure. For example, we found that for all lipids there is, not surprisingly, an increase in fatty acid chain trans-gauche isomerization with increasing temperature. Moreover, this increase in trans-gauche isomerization scales with fatty acid chain length in mixed chain lipids. However, in the case of lipids with saturated fatty acid chains, trans-gauche isomerization is increasingly tempered by attractive chain-chain van der Waals interactions with increasing chain length. Finally, our results confirm a strong dependence of lipid chain dynamics as a function of double bond position along fatty acid chains.

  4. Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper

    SciTech Connect

    Deng, Xingyi; Yao, Kun; Sun, Keju; Li, Wei-Xue; Lee, Junseok; Matranga, Christopher

    2013-05-30

    The stoichiometric single- and bi-layer ZnO(0001) have been prepared by reactive deposition of Zn on Au(111) and studied in detail with X-ray photoelectron spectroscopy, scanning tunneling microscopy, and density functional theory calculations. Both single- and bi-layer ZnO(0001) adopt a planar, graphite-like structure similar to freestanding ZnO(0001) due to the weak van der Waals interactions dominating their adhesion with the Au(111) substrate. At higher temperature, the single-layer ZnO(0001) converts gradually to bi-layer ZnO(0001) due to the twice stronger interaction between two ZnO layers than the interfacial adhesion of ZnO with Au substrate. It is found that Cu atoms on the surface of bi-layer ZnO(0001) are mobile with a diffusion barrier of 0.31 eV, and likely to agglomerate and form nanosized particles at low coverages; while Cu atoms tend to penetrate a single layer of ZnO(0001) with a barrier of 0.10 eV, resulting in a Cu free surface.

  5. 2010 Atomic & Molecular Interactions Gordon Research Conference

    SciTech Connect

    Todd Martinez

    2010-07-23

    The Atomic and Molecular Interactions Gordon Conferences is justifiably recognized for its broad scope, touching on areas ranging from fundamental gas phase and gas-condensed matter collision dynamics, to laser-molecule interactions, photophysics, and unimolecular decay processes. The meeting has traditionally involved scientists engaged in fundamental research in gas and condensed phases and those who apply these concepts to systems of practical chemical and physical interest. A key tradition in this meeting is the strong mixing of theory and experiment throughout. The program for 2010 conference continues these traditions. At the 2010 AMI GRC, there will be talks in 5 broadly defined and partially overlapping areas of intermolecular interactions and chemical dynamics: (1) Photoionization and Photoelectron Dynamics; (2) Quantum Control and Molecules in Strong Fields; (3) Photochemical Dynamics; (4) Complex Molecules and Condensed Phases; and (5) Clusters and Reaction Dynamics. These areas encompass many of the most productive and exciting areas of chemical physics, including both reactive and nonreactive processes, intermolecular and intramolecular energy transfer, and photodissociation and unimolecular processes. Gas phase dynamics, van der Waals and cluster studies, laser-matter interactions and multiple potential energy surface phenomena will all be discussed.

  6. Revealing the Preferred Interlayer Orientations and Stackings of Two-Dimensional Bilayer Gallium Selenide Crystals

    SciTech Connect

    Li, Xufan; Basile Carrasco, Leonardo A; Yoon, Mina; Ma, Cheng; Puretzky, Alexander A; Lee, Jaekwang; Idrobo Tapia, Juan Carlos; Chi, Miaofang; Rouleau, Christopher M; Geohegan, David B; Xiao, Kai

    2015-01-01

    Characterizing and controlling the interlayer orientations and stacking order of bilayer two-dimensional (2D) crystals and van der Waals (vdW) heterostructure is crucial to optimize their electrical and optoelectronic properties. The four polymorphs of layered gallium selenide (GaSe) that result from different layer stacking provide an ideal platform to study the stacking configurations in bilayer 2D crystals. Here, through a controllable vapor-phase deposition method we selectively grow bilayer GaSe crystals and investigate their two preferred 0 or 60 interlayer rotations. The commensurate stacking configurations (AA and AB-stacking) in as-grown 2D bilayer GaSe crystals are clearly observed at the atomic scale and the Ga-terminated edge structure are identified for the first time by using atomic-resolution scanning transmission electron microscopy (STEM). Theoretical analysis of the interlayer coupling energetics vs. interlayer rotation angle reveals that the experimentally-observed orientations are energetically preferred among the bilayer GaSe crystal polytypes. The combined experimental and theoretical characterization of the GaSe bilayers afforded by these growth studies provide a pathway to reveal the atomistic relationships in interlayer orientations responsible for the electronic and optical properties of bilayer 2D crystals and vdW heterostructures.

  7. Observation of long-lived interlayer excitons in monolayer MoSe2–WSe2 heterostructures

    DOE PAGES [OSTI]

    Rivera, Pasqual; Schaibley, John R.; Jones, Aaron M.; Ross, Jason S.; Wu, Sanfeng; Aivazian, Grant; Klement, Philip; Seyler, Kyle; Clark, Genevieve; Ghimire, Nirmal J.; et al

    2015-02-24

    Van der Waals bound heterostructures constructed with two-dimensional materials, such as graphene, boron nitride and transition metal dichalcogenides, have sparked wide interest in both device physics and technologies at the two-dimensional limit. One highly coveted heterostructure is that of differing monolayer transition metal dichalcogenides with type-II band alignment, with bound electrons and holes localized in individual monolayers, that is, interlayer excitons. Here, we report the observation of interlayer excitons in monolayer MoSe2–WSe2 heterostructures by photoluminescence and photoluminescence excitation spectroscopy. The energy and luminescence intensity are highly tunable by an applied vertical gate voltage. Moreover, we measure an interlayer exciton lifetimemore » of ~1.8 ns, an order of magnitude longer than intralayer excitons in monolayers. Ultimately, our work demonstrates optical pumping of interlayer electric polarization, which may provoke further exploration of interlayer exciton condensation, as well as new applications in two-dimensional lasers, light-emitting diodes and photovoltaic devices.« less

  8. Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K

    DOE PAGES [OSTI]

    Kwolek, Emma J.; Lei, Huaping; Lii-Rosales, Ann; Wallingford, Mark; Zhou, Yinghui; Wang, Cai -Zhuang; Tringides, Michael C.; Evans, James W.; Thiel, Patricia A.

    2016-06-13

    We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison withmore » the published island density of Dy on graphene shows that the value is about two orders of magnitude smaller on graphite, which can be attributed to more effective charge screening in graphite. The base of each island is 3 atomic layers high and atomically ordered, forming a coincidence lattice with the graphite. Islands resist coalescence, probably due to multiple rotational orientations associated with the coincidence lattice. Upper levels grow as discernible single-atom layers. Analysis of the level populations reveals significant downward interlayer transport, which facilitates growth of the base. As a result, this island shape is metastable, since more compact three-dimensional islands form at elevated growth temperature.« less

  9. Novel electronic structures of superlattice composed of graphene and silicene

    SciTech Connect

    Yu, S.; Li, X.D. [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Wu, S.Q., E-mail: wsq@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Wen, Y.H. [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Zhou, S. [State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zhu, Z.Z., E-mail: zzhu@xmu.edu.cn [Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005 (China)

    2014-02-01

    Highlights: Graphene/silicene superlattices exhibit metallic electronic properties. Dirac point of graphene is folded to the ?-point in the superlattice system. Significant changes in the transport properties of the graphene layers are expected. Small amount of charge transfer from the graphene to the silicene layers is found. - Abstract: Superlattice is a major force in providing man-made materials with unique properties. Here we report a study of the structural and electronic properties of a superlattice made with alternate stacking of graphene and hexagonal silicene. Three possible stacking models, i.e., the top-, bridge- and hollow-stacking, are considered. The top-stacking is found to be the most stable pattern. Although both the free-standing graphene and silicene are semi-metals, our results suggest that the graphene and silicene layers in the superlattice both exhibit metallic electronic properties due to a small amount of charge transfer from the graphene to the silicene layers. More importantly, the Dirac point of graphene is folded to the ?-point of the superlattice, instead of the K-point in the isolated graphene. Such a change in the Dirac point of graphene could lead to significant change in the transportation property of the graphene layer. Moreover, the band structure and the charge transfer indicate that the interaction between the stacking sheets in the graphene/silicene superlattice is more than just the van der Waals interaction.

  10. Photon induced Schottky barrier effects in inverse-extraordinary optoconductance structures

    SciTech Connect

    Tran, L.; Solin, S. A.; Gilbertson, A.; Cohen, L. F.

    2013-12-04

    We expand upon our previous work and characterize the photo-dependence of the effective Schottky barrier in EOC and I-EOC heterostructures by measuring the open circuit voltage and the change in the reverse bias resistance. Under full illumination by a 5 mW, 632.8 nm HeNe laser, the barrier is effectively eliminated and the Ti-GaAs interface becomes Ohmic. The reverse bias resistance changes by a factor of 209 over an illumination intensity change of 105:1. While this work illustrates the behavior of the Schottky interface upon illumination, it also demonstrates the effectiveness of the four-point, van der Pauw measurement fundamental to EOC/I-EOC phenomena at monitoring changes in the active region of the mesa. The resistance is largely unaffected by the photovoltaic, DC offset of the surrounding leads, as indicated by the radial symmetry of 2-D resistance maps obtained by rastering the laser across EOC/IEOC devices.

  11. Modification of the electronic properties of hexagonal boron-nitride in BN/graphene vertical heterostructures

    DOE PAGES [OSTI]

    Pan, Minghu; Liang, Liangbo; Lin, Wenzhi; Kim, Soo Min; Li, Qing; Kong, Jing; Dresselhaus, Mildred S.; Meunier, Vincent

    2016-09-28

    Van der Waals (vdW) heterostructures consist of isolated atomic planar structures, assembled layer- by-layer into desired structures in a well-defined sequence. Graphene deposited on hexagonal boron nitride (h-BN) has been first considered as a testbed system for vdW heterostructures, and many others have been demonstrated both theoretically and experimentally, revealing many attractive properties and phenomena. However, much less emphasis has been placed on how graphene actively affects h-BN properties. Here, we perform local probe measurements on single-layer h-BN grown over graphene and highlight the manifestation of a proximity effect that significantly affects the electronic properties of h-BN due to itsmore » coupling with the underlying graphene. We find electronic states originating from the graphene layer and the Cu substrate to be injected into the wide electronic gap of the h-BN top layer. Such proximity effect is further confirmed in a study of the variation of h-BN in-gap states with interlayer couplings, elucidated using a combination of topographical/ spectroscopic measurements and first-principles density functional theory calculations. In conclusion, the findings of this work indicate the potential of mutually engineering electronic properties of the components of vdW heterostructures.« less

  12. Stochastic bifurcation and fractal and chaos control of a giant magnetostrictive film-shape memory alloy composite cantilever plate subjected to in-plane harmonic and stochastic excitation

    SciTech Connect

    Zhu, Zhiwen; Zhang, Qingxin Xu, Jia

    2014-05-07

    Stochastic bifurcation and fractal and chaos control of a giant magnetostrictive film–shape memory alloy (GMF–SMA) composite cantilever plate subjected to in-plane harmonic and stochastic excitation were studied. Van der Pol items were improved to interpret the hysteretic phenomena of both GMF and SMA, and the nonlinear dynamic model of a GMF–SMA composite cantilever plate subjected to in-plane harmonic and stochastic excitation was developed. The probability density function of the dynamic response of the system was obtained, and the conditions of stochastic Hopf bifurcation were analyzed. The conditions of noise-induced chaotic response were obtained in the stochastic Melnikov integral method, and the fractal boundary of the safe basin of the system was provided. Finally, the chaos control strategy was proposed in the stochastic dynamic programming method. Numerical simulation shows that stochastic Hopf bifurcation and chaos appear in the parameter variation process. The boundary of the safe basin of the system has fractal characteristics, and its area decreases when the noise intensifies. The system reliability was improved through stochastic optimal control, and the safe basin area of the system increased.

  13. Atomistic Simulatios of Interfacial Sliding in Amorphous Carbon Nano-composites

    SciTech Connect

    Namilae, Sirish; Radhakrishnan, Balasubramaniam; Gorti, Sarma B

    2007-01-01

    Nanocomposites with amorphous carbon matrix reinforced by hard crystalline nanoparticles are fast developing as next generation super-tough and wear resistant coatings. The frictional wear and toughness properties of these composites are determined by the properties of the interface between crystalline- and amorphous-phases. In this paper we use molecular dynamics and statics simulations to study the interfacial energetics, internal stresses, sliding and friction behavior of diamond- and amorphous-carbon interfaces. It is found that the orientation of crystalline phase has minor effect on sliding behavior. Sliding behavior is affected by two mechanisms (1) bond breaking and reattaching at the interface and (2) deformation of amorphous carbon in the region surrounding the interface. It is found that the deformation away from the interface reduces the resistance to sliding. In structures with higher SP3 content, bond breaking at the interface dominates and there is much lesser deformation in the amorphous phase. The frictional resistance is significantly less if the interfacial bonding is primarily due to the Van Der Waal's interactions.

  14. The Role of Non-Bonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

    SciTech Connect

    Gomes, Diego Enry B.; Lins, Roberto D.; Pascutti, Pedro G.; Lei, Chenghong; Soares, Thereza A.

    2010-01-14

    The enzyme organophosphorous hydrolase (OPH) catalyzes the hydrolysis of a wide variety of organophosphorous compounds with high catalytic efficiency and broad substrate specificity. The immobilization of OPH in functionalized mesoporous silica surfaces increases significantly its catalytic specific activity compared to the enzyme in solution with important applications for the detection and decontamination of insecticides and chemical warfare agents. Experimental measurements of immobilization efficiency as function of the charge and coverage percentage of different functional groups have been interpreted as electrostatic forces being the predominant interactions underlying the adsorption of OPH onto functionalized mesoporous silica surfaces. Explicit solvent molecular dynamics simulations have been performed for OPH in bulk solution and adsorbed onto two distinct interaction potential models of the mesoporous silica functional groups in order to investigate the relative contributions of non-bonded interactions to the conformational dynamics and adsorption of the protein. Our results support the conclusion that while electrostatic interactions are responsible for the specific binding of OPH to the FMS surface, van der Waals forces are detrimental for enhanced interfacial adhesion. Key-words: molecular dynamics simulations; bacterial phosphotriesterase; conformational changes; confined environments; coarse-grain and atomistic models; silanol molecular model.

  15. Conduction mechanisms in ion-irradiated InGaAs layers

    SciTech Connect

    Joulaud, L.; Mangeney, J.; Chimot, N.; Crozat, P.; Fishman, G.; Bourgoin, J.C.

    2005-03-15

    The electrical and optical properties of H{sup +}- and Au{sup +}-irradiated InGaAs layers were studied using Hall-effect, van der Pauw, and relaxation-time measurements. Comparing the different results allows us to obtain information on the nature of the defects created by these two irradiations. Proton irradiation introduces donor-acceptor paired defects. Gold-ion irradiation creates neutral defect clusters and ionized point defects. The carrier mobilities in all of the irradiated materials are degraded, decreasing with increasing irradiation dose. A scattering model taking into account the paired defects is developed and the mobility evolution calculated from this model agrees with the experimental data of both annealed and unannealed samples. The photocurrent spectra reveal a metallic conduction in the band gap in the case of light-ion irradiation, while such type of conduction does not appear for heavy-ion irradiation. This metallic conduction is a consequence of band tailing induced by shallow defects and vanishes when the material is annealed at 400 deg. C. The proton irradiation-induced defects appear to be related to the EL-2-like defects.

  16. Development of ab initio techniques critical for future science-based explosives R&D.

    SciTech Connect

    Wixom, Ryan R.; Mattsson, Ann Elisabet

    2013-10-01

    Density Functional Theory (DFT) has emerged as an indispensable tool in materials research, since it can accurately predict properties of a wide variety of materials at both equilibrium and extreme conditions. However, for organic molecular crystal explosives, successful application of DFT has largely failed due to the inability of current exchange-correlation functionals to correctly describe intermolecular van der Waals' (vdWs) forces. Despite this, we have discovered that even with no treatment of vdWs bonding, the AM05 functional and DFT based molecular dynamics (MD) could be used to study the properties of molecular crystals under compression. We have used DFT-MD to predict the unreacted Hugoniots for PETN and HNS and validated the results by comparison with crystalline and porous experimental data. Since we are also interested in applying DFT methods to study the equilibrium volume properties of explosives, we studied the nature of the vdWs bonding in pursuit of creating a new DFT functional capable of accurately describing equilibrium bonding of molecular crystals. In this report we discuss our results for computing shock Hugoniots of molecular crystals and also what was learned about the nature of bonding in these materials.

  17. Infrared spectroscopy and structure of (NO)n clusters

    DOE PAGES [OSTI]

    Hoshina, Hiromichi; Slipchenko, Mikhail; Prozument, Kirill; Verma, Deepak; Schmidt, Michael W.; Ivanic, Joseph; Vilesov, Andrey F.

    2016-01-12

    Nitrogen oxide clusters (NO)n have been studied in He droplets via infrared depletion spectroscopy and by quantum chemical calculations. The ν1 and ν5 bands of cis-ON-NO dimer have been observed at 1868.2 and 1786.5 cm–1, respectively. Furthermore, spectral bands of the trimer and tetramer have been located in the vicinity of the corresponding dimer bands in accord with computed frequencies that place NO-stretch bands of dimer, trimer, and tetramer within a few wavenumbers of each other. In addition, a new line at 1878.1 cm–1 close to the band origin of single molecules was assigned to van der Waals bound dimersmore » of (NO)2, which are stabilized due to the rapid cooling in He droplets. Spectra of larger clusters (n > 5), have broad unresolved features in the vicinity of the dimer bands. As a result, experiments and calculations indicate that trimers consist of a dimer and a loosely bound third molecule, whereas the tetramer consists of two weakly bound dimers.« less

  18. Interlayer Interactions in Twisted WSe2/WS2 Bilayer Heterojunctions: Synthesis, Characterization, and Modeling

    DOE PAGES [OSTI]

    Wang, Kai; Huang, Bing; Tian, Mengkun; Ceballos, Frank; Lin, Ming-Wei; Mahjouri-Samani, Masoud; Boulesbaa, Abdelaziz; Puretzky, Alexander A.; Rouleau, Christopher; Yoon, Mina; et al

    2016-06-16

    Twisting adjacent layers in van der Waals solids can significantly alter their interlayer interactions for tunable optical and electronic properties. Here, we report theoretical calculations, fabrication, and detailed characterizations of WSe2/WS2 bilayer heterojunctions with various twist angles that were synthesized by artificially stacking monolayers of CVD-grown WS2 and WSe2. Density functional calculations predicted the formation of type-II heterojunctions for the stamped bilayers, with band structures that strongly depend on the interlayer twist angle. Raman spectroscopy reveals strong interlayer coupling with the appearance of a layer-number sensitive mode of WS2 at 311 cm-1 in WSe2/WS2 bilayers. This strong interlayer coupling resultedmore » in a 1~2 order of magnitude quenching of the photoluminescence. The broadening and shifts were observed in micro-absorption spectroscopy of WSe2/WS2 bilayers, which resulted in a net ~10% enhancement in integrated absorption strength across the visible spectrum with respect to the sum of the individual monolayer spectra. The observed 24 4 meV broadening of the WSe2 A-exciton absorption band in the bilayers provided an estimate on the rate of charge transfer between the layers that ranged from 23 to 33 fs, and was supported by direct femtosecond pump-probe measurements. These results indicate that interlayer exciton formation and non-radiative decay channels dominate optical properties in these bilayers, which may be important for tunable future photovoltaics and detector applications.« less

  19. The adsorption properties of CO molecules on single-layer graphene nanoribbons

    SciTech Connect

    Yi, Chenglong; Wang, Weidong, E-mail: wangwd@mail.xidian.edu.cn; Shen, Cuili [School of Electrical and Mechanical Engineering, Xidian University, Xi'an 710071 (China)] [School of Electrical and Mechanical Engineering, Xidian University, Xi'an 710071 (China)

    2014-03-15

    The adsorption properties of CO molecules on graphene nanoribbons (GRNs) are studied through the molecular dynamics (MD) method. The AIREBO and LJ potentials are used to describe the C-C bonds in GNR and the interactions between the carbon atoms in GNR and CO molecules, respectively. The influences of the environmental pressure and charge density on the adsorption properties of CO molecules on GRNs are taken into account in this study. The effects of charges carried by GNRs on the adsorption properties are investigated in two aspects: atom distribution and energy evolution. Its observation from the results shows that the Coulomb force plays a more important role in the adsorption phenomenon than the van der Waals force, and the higher the charge density is, the larger the amount of the adsorbed CO molecules becomes. Low charge densities (<3.291 C/m{sup 2}) do little for the system, that is to say, the GNRs present similar properties to the ones with no charges. However, relatively high charge densities (>4.937 C/m{sup 2}) have an obvious effect on the whole system. The results also indicate that the environmental pressure has great influence on the adsorption properties of COs on GRN, and the higher the pressure is, the greater the adsorption energy becomes.

  20. Effect of the annealing temperature and ion-beam bombardment on the properties of solution-derived HfYGaO films as liquid crystal alignment layers

    SciTech Connect

    Park, Hong-Gyu; Lee, Yun-Gun; Jang, Sang Bok; Lee, Ju Hwan; Jeong, Hae-Chang; Seo, Dae-Shik; Oh, Byeong-Yun

    2015-11-15

    Hafnium yttrium gallium oxide (HfYGaO) films were applied to liquid crystal displays (LCDs) as liquid crystal (LC) alignment layers, replacing conventional polyimide (PI) layers. The HfYGaO alignment layers were prepared by fabricating solution-processed HfYGaO films, annealing them, and treating them with ion-beam (IB) irradiation. The authors studied the effects of annealing temperature and IB irradiation of the solution-derived HfYGaO films on the orientation of LC molecules. The LC molecules on the solution-derived HfYGaO films were homogeneously and uniformly aligned by IB irradiation, irrespective of the annealing temperature. Atomic force microscopy analyses revealed that the surface reformation of the HfYGaO films induced by IB irradiation strengthened the van der Waals force between the LC molecules and the HfYGaO films, leading to uniform LC alignment. Enhanced electro-optical characteristics were observed in the twisted-nematic (TN) LCDs based on IB-irradiated HfYGaO films compared with those of TN-LCDs based on PI layers, demonstrating the high application potential of the proposed solution-derived HfYGaO films as LC alignment layers.

  1. Computational phase diagrams of noble gas hydrates under pressure

    SciTech Connect

    Teeratchanan, Pattanasak Hermann, Andreas

    2015-10-21

    We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.

  2. First principles study of electronic structure for cubane-like and ring-shaped structures of M{sub 4}O{sub 4}, M{sub 4}S{sub 4} clusters (M = Mn, Fe, Co, Ni, Cu)

    SciTech Connect

    Datta, Soumendu; Rahaman, Badiur

    2015-11-15

    Spin-polarized DFT has been used to perform a comparative study of the geometric structures and electronic properties for isolated M{sub 4}X{sub 4} nano clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like 3D structure with M = Mn, Fe, Co, Ni, Cu ; X = O, S. These two structural patterns of the M{sub 4}X{sub 4} clusters are commonly found as building blocks in several poly-nuclear transition metal complexes in inorganic chemistry. The effects of the van der Waals corrections to the physical properties have been considered in the electronic structure calculations employing the empirical Grimme’s correction (DFT+D2). We report here an interesting trend in their relative structural stability - the isolated M{sub 4}O{sub 4} clusters prefer to stabilize more in the planar structure, while the cubane-like 3D structure is more favorable for most of the isolated M{sub 4}S{sub 4} clusters than their planar 2D counterparts. Our study reveals that this contrasting trend in the relative structural stability is expected to be driven by an interesting interplay between the s-d and p-d hybridization effects of the constituents’ valence electrons.

  3. Superior electro-optical properties of electrically controlled birefringence mode using solution-derived La{sub 2}O{sub 3} films

    SciTech Connect

    Jeong, Hae-Chang; Park, Hong-Gyu; Lee, Ju Hwan; Seo, Dae-Shik; Oh, Byeong-Yun

    2015-11-15

    The authors demonstrate a high performance electrically controlled birefringence (ECB) mode with solution-derived La{sub 2}O{sub 3} films at various molar concentrations. Uniform and homogeneous liquid crystal (LC) alignment was spontaneously achieved on the La{sub 2}O{sub 3} films for lanthanum concentrations at ratios greater than and equal to 0.2. A preferred orientation of LC molecules appeared along the filling direction, and the LC alignment was maintained via van der Waals force by nanocrystals of the La{sub 2}O{sub 3} films. The LC alignment mechanism was confirmed by x-ray photoelectron spectroscopy and high-resolution transmission electron microscopy analysis. Superior electro-optical characteristics of the ECB cells constructed with solution-derived La{sub 2}O{sub 3} films were observed, which suggests that the proposed solution-derived La{sub 2}O{sub 3} films have strong potential for use in the production of advanced LC displays.

  4. Recent Advances in Two-Dimensional Materials Beyond Graphene

    SciTech Connect

    Meunier, Vincent; Sumpter, Bobby G.; Terrones Maldonado, Mauricio; Terrones Maldonado, Humberto; Liang, Liangbo; Cooper, Valentino R.; Bhimanapati, Ganesh; Lin, Zhong; Jung, Yeongwoong; Cha, Judy; Das, Saptarshi; Xiao, Di; Son, Youngwoo; Strano, Michael; Louie, Steven G.; Ringe, Emilie; Xia, Fengnian; Wang, Yeliang; Akinwande, Deji; Zhu, Jun; Schuller, John; Schaak, Raymond; Robinson, Joshua A

    2015-11-06

    The isolation of graphene in 2004 by peeling apart the atomically-thin sheets that comprise graphite was a defining moment for the birth of a field: Two-dimensional (2D) materials. In recent years, there has been a rapidly increasing number of papers focusing on non-graphene layered materials, including transition-metal dichalcogenides (TMDs), because of the new properties and applications that emerge upon 2D confinement. Here we review significant recent advances and important new developments in 2D materials beyond graphene . We provide insight into the theoretical modeling and understanding of the van der Waals forces that hold together the 2D layers in bulk solids, as well as their excitonic properties and growth morphologies. Additionally, we highlight recent breakthroughs in TMD synthesis and characterization and discuss the newest families of 2D materials, including monoelement 2D materials (i.e., silicene, phosphorene, etc.) and transition metal carbide- and carbon nitride-based MXenes. We then discuss the doping and functionalization of 2D materials beyond graphene, which enable device applications, followed by advances in electronic, optoelectronic, and magnetic devices and theory. Finally, we provide perspectives on the future of 2D materials beyond graphene.

  5. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    SciTech Connect

    Heinemann, Thomas Klapp, Sabine H. L.; Palczynski, Karol Dzubiella, Joachim

    2015-11-07

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.

  6. Recent Advances in Two-Dimensional Materials Beyond Graphene

    DOE PAGES [OSTI]

    Meunier, Vincent; Sumpter, Bobby G.; Terrones Maldonado, Mauricio; Terrones Maldonado, Humberto; Liang, Liangbo; Cooper, Valentino R.; Bhimanapati, Ganesh; Lin, Zhong; Jung, Yeongwoong; Cha, Judy; et al

    2015-11-06

    The isolation of graphene in 2004 by peeling apart the atomically-thin sheets that comprise graphite was a defining moment for the birth of a field: Two-dimensional (2D) materials. In recent years, there has been a rapidly increasing number of papers focusing on non-graphene layered materials, including transition-metal dichalcogenides (TMDs), because of the new properties and applications that emerge upon 2D confinement. Here we review significant recent advances and important new developments in 2D materials beyond graphene . We provide insight into the theoretical modeling and understanding of the van der Waals forces that hold together the 2D layers in bulkmore » solids, as well as their excitonic properties and growth morphologies. Additionally, we highlight recent breakthroughs in TMD synthesis and characterization and discuss the newest families of 2D materials, including monoelement 2D materials (i.e., silicene, phosphorene, etc.) and transition metal carbide- and carbon nitride-based MXenes. We then discuss the doping and functionalization of 2D materials beyond graphene, which enable device applications, followed by advances in electronic, optoelectronic, and magnetic devices and theory. Finally, we provide perspectives on the future of 2D materials beyond graphene.« less

  7. Metalized T graphene: A reversible hydrogen storage material at room temperature

    SciTech Connect

    Ye, Xiao-Juan; Zhong, Wei, E-mail: csliu@njupt.edu.cn, E-mail: wzhong@nju.edu.cn; Du, You-Wei [Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Liu, Chun-Sheng, E-mail: csliu@njupt.edu.cn, E-mail: wzhong@nju.edu.cn [Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing University of Posts and Telecommunications, Nanjing 210023 (China); Zeng, Zhi [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)

    2014-09-21

    Lithium (Li)-decorated graphene is a promising hydrogen storage medium due to its high capacity. However, homogeneous mono-layer coating graphene with lithium atoms is metastable and the lithium atoms would cluster on the surface, resulting in the poor reversibility. Using van der Waals-corrected density functional theory, we demonstrated that lithium atoms can be homogeneously dispersed on T graphene due to a nonuniform charge distribution in T graphene and strong hybridizations between the C-2p and Li-2p orbitals. Thus, Li atoms are not likely to form clusters, indicating a good reversible hydrogen storage. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of hydrogen molecules (storage capacity of 7.7 wt. %) with an optimal adsorption energy of 0.19 eV/H?. The adsorption/desorption of H? at ambient temperature and pressure is also discussed. Our results can serve as a guide in the design of new hydrogen storage materials based on non-hexagonal graphenes.

  8. Before the Senate Energy and Natural Resources Committee

    Energy.gov [DOE]

    Subject: Carbon Capture, Transportation and Storage By: Victor Der, Acting Assistant Secretary, Office of Fossil Energy

  9. Using Distributed Energy Resources, A How-To Guide for Federal Facility Managers

    SciTech Connect

    Distributed Utility Associates

    2002-05-01

    The Department of Energy's Federal Energy Management Program (FEMP) established the Distributed Energy Resources (DER) Program to assist Federal agencies in implementing DER projects at their facilities. FEMP prepared this How-To Guide to assist facility managers in evaluating potential applications and benefits. It provides step-by-step advice on how to carry out a Federal DER project. It also describes and explains DER applications and potential benefits in Federal facilities; DER technologies and how to match them to applications; a step-by-step approach to implementing projects; potential barriers and how to overcome them; and resources to assist you in implementing new DER projects.

  10. Publications

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    T. van Buuren, Ligand-Mediated Modification of the Electronic Structure of CdSe Quantum Dots Nano Lett., 12 (6), pp 2763-2767 (2012) X.L He, I.N Demchenko, W.C. Stolte, A. van ...

  11. BPA-2011-00611-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    contracts between BPA and former vice president Vickie VanZandt or her firm, VanZandt Electric Transmission Consulting, Inc., September 1, 2009. 2. The sole-source...

  12. BPA-2011-00611-FOIA Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    contracts between BPA and former vice President Vickie VanZandt or her firm, VanZandt Electric Transmission Consulting, Inc., since September 1, 2009. 2. The sole-source...

  13. Freedom of Information Act Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    6, 2010 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 RE: BPA-2010-01870-F Dear Mr. van Dijk: This is a partial release of the information you requested under...

  14. Fact #704: December 5, 2011 Fuel Consumption Standards for New...

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    4: December 5, 2011 Fuel Consumption Standards for New Heavy Pickups and Vans Fact 704: December 5, 2011 Fuel Consumption Standards for New Heavy Pickups and Vans In September ...

  15. BPA-2013-01714-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Richard van Dijk Another Way BPA PO Box 820152 Vancouver, WA 98682 FOIA BPA-2013-01714-F Dear Mr. van Dijk: Thank you for your request for records that you made to the Bonneville...

  16. BPA-2011-00359-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    's of PUBLIC AFFAIRS December 14. 2010 In reply refer to: DK-7 Richard van Dijk Another Way BPA P.O. Box 820152 Vancouver, WA 98682 RE: BPA-2011-00359-F Dear Mr. van...

  17. BPA-2012-00009-Consult Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    1 In reply refer to: DK-7 Mr. Richard van Dijk Ex 6 RE: FOIA BPA-2012-00009-C Dear Mr. van Dijk: This is a final response to your Freedom of Information Act (FOIA) request to...

  18. Bonneville Power Administration

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    December 20. 2010 In reply refer to: DK-7 Mr. Richard van Dijk Another Way BPA RE: FOIA BPA-2011-00126-F Dear Mr. van Dijk: This is a final response to your request lUr...

  19. BPA-2011-01630-FOIA Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Oregon 97208-3621 PUBLIC AFFAIRS October 8, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01630-F Dear Mr. van Dijk: This is a partial response to your request...

  20. BPA-2011-01635-FOIA Correspondence

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    Oregon 97208-3621 PUBLIC AFFAIRS August 8, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA FOIA BPA-2011-01635-F Dear Mr. van Dijk: Thank you for your request...

  1. BPA-2011-00358-FOIA Response

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    5, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 RE: BPA-2011-00358-F Dear Mr. van Dijk: This is a final response to your request for information that you made...

  2. BPA-2012-00235-FOIA Correspondence

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    Oregon 97208-3621 PUBLIC AFFAIRS December 7, 2011 In reply refer to: DK-7 Richard van Dijk Ex 6 FOIA BPA-2012-00235-F Dear Mr. van Dijk: Bonneville Power Administration (BPA) is...

  3. BPA-2014-00700-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Richard van Dijk Ex 6 FOIA BPA-2014-00700-F Dear Mr. van Dijk: Thank you for your request for records that you made to the Bonneville Power Administration (BPA), under the Freedom...

  4. BPA-2011-01732-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    ' 91 ES O F P PUBLIC AFFAIRS August 30, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01732-F Dear Mr. van Dijk: Thank you for your request for records that...

  5. BPA-2011-01631-FOIA Response

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    7, 2011 In reply refer to: DK-7 Richard van Dijk Ex 6 FOIA BPA-2011-01631-F Dear Mr. van Dijk: This is a final response to your request for records that you made to the Bonneville...

  6. BPA-2011-00358-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    4, 2010 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 RE: BPA-2011-00358-F Dear Mr. van Dijk: Thank you for your request for information that you made to the...

  7. Microsoft Word - ExLtr.doc

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    8, 2013 In reply refer to: DK-7 Richard van Dijk Another Way BPA PO Box 820152 Vancouver, WA 98682 FOIA BPA-2013-00361-F Dear Mr. van Dijk: Bonneville Power Administration (BPA)...

  8. BPA-2012-00009-C FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    11, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 FOIA BPA-2011-00009-C Dear Mr. van Dijk: This letter is in response to a FOIA request that you sent to the...

  9. BPA-2013-01712-FOIA Correspondence

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    AND CONTINUITY OF OPERATIONS September 20, 2013 In reply refer to: NN- 1 Richard van Dijk Another Way BPA P0 Box 820152 Vancouver, WA 98682 FOIA BPA-2013-01712-F Dear Mr. van...

  10. BPA-2011-01634-FOIA Correspondence

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    97208-3621 esoF PUBLIC AFFAIRS August 9, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA FOIA BPA-2011-01634-F Dear Mr. van Dijk: Thank you for your request...

  11. BPA-2011-00121 FOIA Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    10 In reply refer to: DK-7 Mr. Richard van Dijk Another Way BPA Ex 6 RE: FOIA BPA-2011-00121-F Dear Mr. van Dijk: This is a final response to your request for information that you...

  12. BPA-2010-00122-FOIA Response

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    Mr. Richard van Dijk Another Way BPA P.O. Box 820152 Vancouver, WA 98682 RE: FOIA BPA-2011-00122-F Dear Mr. van Dijk: This is a final response to your request for information...

  13. BPA-2011-00121-FOIA Correspondence

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    November 18, 2010 In reply refer to: DK-7 Mr. Richard van Dijk: Another Way BPA Ex 6 RE: BPA-2011-00121-F Dear Mr. van Dijk: Bonneville Power Administration is taking an allowed...

  14. BPA-2011-01634-FOIA Response

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    Oregon 97208-3621 PUBLIC AFFAIRS August 30, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01634-F Dear Mr. van Dijk: This is a final response to your request for...

  15. BPA-2011-01780-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    T ES O F P PUBLIC AFFAIRS August 31, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01780-F Dear Mr. van Dijk: Thank you for your request for records that...

  16. BPA-2010-00493-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Richard van Dijk 19521 NE 212 th Ave Brush Prairie, WA 98606 In reply refer to: DK-7 FOIA BPA 2010-00493-F Dear Mr. van Dijk: Thank you for the request for information that you...

  17. Bonneville Power Administration

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    DK-7 Mr. Richard van C)ijk Another Way BPA Ex 6 RE: FOIA BPA-2012-00294-F Dear Mr. van Dijk: This is a final response to your request for information that you made to the...

  18. BPA-2012-00238-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    Oregon 97208-3621 PUBLIC AFFAIRS December 7, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 FOIA BPA-2012-00238-F Dear Mr. van Dijk: Bonneville Power...

  19. BPA-2011-01636-FOIA Response

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    97208-3621 P PUBLIC AFFAIRS August 23, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01636-F Dear Mr. van Dijk: This is a final response to your request for...

  20. BPA-2011-01630-FOIA Correspondence

    U.S. Department of Energy (DOE) - all webpages (Extended Search)

    97208-3621 qofP PUBLIC AFFAIRS August 8, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA FOIA BPA-2011-01630-F Dear Mr. van Dijk: Thank you for your request...