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Sample records for van der meer

  1. S.Van der Meer tribute

    ScienceCinema (OSTI)

    None

    2011-04-25

    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. 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 ...

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

    DOE Patents [OSTI]

    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.

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

    SciTech Connect (OSTI)

    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.

  6. Structure and dynamics of small van der Waals complexes

    SciTech Connect (OSTI)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office 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

  11. Van der Waals Metal-Semiconductor Junction: Weak Fermi Level Pinning

    Office of Scientific and Technical Information (OSTI)

    Enables Effective Tuning of Schottky Barrier (Journal Article) | SciTech Connect Van der Waals Metal-Semiconductor Junction: Weak Fermi Level Pinning Enables Effective Tuning of Schottky Barrier Citation Details In-Document Search This content will become publicly available on April 1, 2017 Title: Van der Waals Metal-Semiconductor Junction: Weak Fermi Level Pinning Enables Effective Tuning of Schottky Barrier Two-dimensional (2D) semiconductors have shown great potential for electronic and

  12. Collective many-body van der Waals interactions in molecular systems

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Journal Article: Collective many-body van der Waals interactions in molecular systems Citation Details In-Document Search Title: Collective many-body van der Waals interactions in molecular systems Authors: DeStasio, Jr., R.A. ; von Lilienfeld, O.A. ; Tkatchenko, A. [1] + Show Author Affiliations (LCF) [LCF Publication Date: 2012-09-11 OSTI Identifier: 1132743 Report Number(s): ANL/LCF/JA-72880 Journal ID: 0027-8424 DOE Contract Number: DE-AC02-06CH11357

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; Liang, Chen; Damien, West; Meunier, Vincent; Zhang, Prof. Shengbai

    2016-01-01

    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 coherent chargemore » 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 interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.« less

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  16. Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo benchmarks and validation of van der Waals density functional methods

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ganesh, Panchapakesan; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A; Kent, Paul R

    2014-01-01

    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. 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 on point charges suchmore » as DFT-D are inaccurate unless the local charge transfer is assessed. The 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

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

    SciTech Connect (OSTI)

    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.

  18. Van der Waals Metal-Semiconductor Junction: Weak Fermi Level Pinning Enables Effective Tuning of Schottky Barrier

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

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

    2016-04-01

    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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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; 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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    Lara-Castells, Mara 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.

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

    SciTech Connect (OSTI)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  9. Van Hove's Birthday

    ScienceCinema (OSTI)

    None

    2011-04-25

    "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.

  10. 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 (OSTI)

    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}.

  11. Bruno Van Wonterghem

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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 Beamlet Installation and

  12. Bruno Van Wonterghem

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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 physics professor and had

  13. Van der Waals Metal-Semiconductor Junction: Weak Fermi Level...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: USDOE SunShot Foundational Program to Advance Cell Efficiency (F-PACE) Country of Publication: United States Language: English Subject: 14 SOLAR ENERGY; 71 ...

  14. 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...

  15. 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 ...

  16. Propane Bakery Delivery Step Vans

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

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

  17. Stefanie Van Wychen | Bioenergy | NREL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stefanie Van Wychen Stefanie Van Wychen Scientist II Stefanie.VanWychen@nrel.gov | 303-384-7964 Research Interests Identification and quantitation of biochemicals and other compounds of interest Analytical method development-wet chemistry and instrumentation Experimental design/quality control Fraction separation Affiliated Research Programs Algae Characterization, Advanced Analytical Development (collaborator) Targeted Microbial Development, Advanced Concepts for Producing Hydrocarbons

  18. Rienk van Grondelle | Photosynthetic Antenna Research Center

    Broader source: All U.S. Department of Energy (DOE) Office 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

  19. Julie Crenshaw Van Fleet

    Energy Savers [EERE]

    Julie 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

  20. Victor Der | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Der About Us Victor Der - Former Principal 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

  1. 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 Pennsylvania State University Wins Big In Las Vegas: Energy Department Crowns Collegiate Wind Competition Champion May 8

  2. Van Ness Feldman | Open Energy Information

    Open Energy Info (EERE)

    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...

  3. 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

  4. Picture of the Week: Bulging Van Allen Belts

    Broader source: All U.S. Department of Energy (DOE) Office 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. To watch the video: click below

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

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    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

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Density Functionals Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Phys. Chem. A 116 (20), 4957 (2012) DOI: 10.1021jp302190v Abstract Image Abstract We use density ...

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

    SciTech Connect (OSTI)

    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.

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

    Open Energy Info (EERE)

    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...

  10. Van Allen probes pinpoint driver of speeding electrons

    Broader source: All U.S. Department of Energy (DOE) Office 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

  11. A new picture of the Van Allen Belts

    Broader source: All U.S. Department of Energy (DOE) Office 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

  12. Ancillary Services Provided from DER

    SciTech Connect (OSTI)

    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.

  13. Mysterious electron stash found hidden among Van Allen belts

    Broader source: All U.S. Department of Energy (DOE) Office 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

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

    Broader source: All U.S. Department of Energy (DOE) Office 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...

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

    Open Energy Info (EERE)

    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:...

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

    Open Energy Info (EERE)

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

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

    Broader source: All U.S. Department of Energy (DOE) Office 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...

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

    SciTech Connect (OSTI)

    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.

  19. 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...

  20. 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

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

    Open Energy Info (EERE)

    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...

  2. A P van den Berg | Open Energy Information

    Open Energy Info (EERE)

    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...

  3. 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...

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

    Broader source: All U.S. Department of Energy (DOE) Office 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

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

    Broader source: All U.S. Department of Energy (DOE) Office 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,

  6. DER-CAM V3.10.5M

    Energy Science and Technology Software Center (OSTI)

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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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. Extending vanLeer's Algorithm to Multiple Dimensions. (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Extending vanLeer's Algorithm to Multiple Dimensions. Citation Details In-Document Search Title: Extending vanLeer's Algorithm to Multiple Dimensions. Abstract not provided. Authors: Mosso, Stewart John ; Voth, Thomas Eugene ; Drake, Richard R. Publication Date: 2013-08-01 OSTI Identifier: 1115085 Report Number(s): SAND2013-7261C 477201 DOE Contract Number: AC04-94AL85000 Resource Type: Conference Resource Relation: Conference: MultiMat 2012 held September 2-6, 2013 in San

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

    Office of Legacy Management (LM)

    i.\ : -P/l q i ii ..i Department of Energy Washmgron. DC 20585 MAY 5 5 730i ' Major General Hans A. Van Winkle Director of Civil Works U.S. .&-my Corps of Engineers Department of the Army Washington. D.C. 203 lJ- 1000 Dear Generai Van Winkle: This ietter is a follow-up to a phone conversation between the Department of Energy (DOE) and the Army Corps of Engineers staff concerning Congressional interest m the inclusion of the Shallow Land Disposal Area (SLDA) in Parks Township, Pennsylvania

  10. Fleet DNA Project Data Summary Report for Delivery Vans

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Number of days 974 800 600 400 200 0 37 3 5 54 52 36 7 6 50 51 1 22 23 4 53 55 57 48 49 60 Deployment ID Breakdown of Total Operational Days Collected by Deployment for Delivery Vans 100% 80% 60% 40% 20% 0% # of 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 Breakdown of Total Vehicles by Deployment for Delivery Vans 0% 20% 40% 60% 80% 100% # of Vehicles Reporting:

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

    SciTech Connect (OSTI)

    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)

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office 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

  14. Alternative Fuels Data Center: Natural Gas Delivery Vans Support McShan

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    Florist 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 Alternative Fuels Data Center: Natural Gas Delivery Vans Support McShan Florist on Twitter Bookmark Alternative Fuels Data Center: Natural Gas Delivery Vans Support McShan Florist on Google Bookmark Alternative Fuels Data Center: Natural Gas Delivery Vans Support McShan Florist on Delicious Rank Alternative

  15. United Parcel Service Evaluates Hybrid Electric Delivery Vans, Vehicle Technologies Program (VTP) (Fact Sheet)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Service Testing: Project Design and Data Collection The vans were tested for 12 months, from January through December 2008. The six hybrid vans had been placed in service at a UPS facility in Phoenix during the second half of 2007. The six diesel vans had been placed in service at a facility in nearby Estrella, Arizona, in early 2007. The diesel vans were selected because they had the same size and cargo capacity as the hybrid vans, and they drove a comparable number of miles each day. During

  16. Fleet DNA Project Data Summary Report for Service Vans

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    35 33 Deployment ID 0 5 10 15 20 25 29 Number of days Breakdown of Total Operational Days Collected by Deployment for Service Vans 0% 20% 40% 60% 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 Total Vehicles by Deployment for Service Vans 0% 20% 40% 60% 80% 100% # of Vehicles Reporting: 4 # of Days Included: 29 Generated: Mon Aug 18, 2014 35 33 Deployment ID 0.0

  17. Bakery Switches to Propane Vans | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office 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, including a significant displacement of petroleum, a drop in greenhouse gases and a fuel cost savings of seven cents per mile, according to a study released Thursday by the U.S. Department of Energy's (DOE's) Argonne National Laboratory. The work was carried out under the auspices of DOE's Clean Cities initiative. The

  18. 3rd Annual National CHP Roadmap Workshop CHP and DER for Federal...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    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 ...

  19. Evaluation of Distribution Analysis Software for DER Applications

    SciTech Connect (OSTI)

    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 providers will be forced to both fully acknowledge the trend and plan for accommodating DER [3]. With bureaucratic barriers [4], lack of time/resources, tariffs, etc. still seen in certain regions of the country, changes still need to be made. Given continued technical advances in DER, the time is fast approaching when the industry, nation-wide, must not only accept DER freely but also provide or review in-depth technical assessments of how DER should be integrated into and managed throughout the distribution system. Characterization studies are needed to fully understand how both the utility system and DER devices themselves will respond to all reasonable events (e.g., grid disturbances, faults, rapid growth, diverse and multiple DER systems, large reactive loads). Some of this work has already begun as it relates to operation and control of DER [5] and microturbine performance characterization [6,7]. One of the most urgently needed tools that can provide these types of analyses is a distribution network analysis program in combination with models for various DER. Together, they can be used for (1) analyzing DER placement in distribution networks and (2) helping to ensure that adequate transmission reliability is maintained. Surveys of the market show products that represent a partial match to these needs; specifically, software that has been developed to plan electrical distribution systems and analyze reliability (in a near total absence of DER). The first part of this study (Sections 2 and 3 of the report) looks at a number of these software programs and provides both summary descriptions and comparisons. The second part of this study (Section 4 of the report) considers the suitability of these analysis tools for DER studies. It considers steady state modeling and assessment work performed by ORNL using one commercially available tool on feeder data provided by a southern utility. Appendix A provides a technical report on the results of this modeling effort.

  20. MiniBooNE Antineutrino Data Van Nguyen Columbia University

    Broader source: All U.S. Department of Energy (DOE) Office 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

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

    Broader source: All U.S. Department of Energy (DOE) Office 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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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 need business model and an independent energy aggregator-business model. The approach of developing two group models of DER energy participation in the market is unique. The Detroit Edison (DECo, Utility)-led team includes: DTE Energy Technologies (Dtech, DER provider), Electrical Distribution Design (EDD, Virginia Tech company supporting EPRI’s Distribution Engineering Workstation, DEW), Systems Integration Specialists Company (SISCO, economic scheduling and real-time protocol integrator), and OSIsoft (PI software system for managing real-time information). This team is focused on developing the application engineering, including software systems necessary for DER’s integration, control and sale into the market place. Phase II Highlights Installed and tested an ICCP link with SSL (security) between DECo, the utility, and DTE Energy Technologies (DTECH), the aggregator, making DER data available to the utility for both monitoring and control. Installed and tested PI process book with circuit & DER operational models for DECo SOC/ROC operator’s use for monitoring of both utility circuit and customer DER parameters. The PI Process Book models also included DER control for the DECo SOC/ROC operators, which was tested and demonstrated control. The DER Tagging and Operating Procedures were developed, which allowed that control to be done in a safe manner, were modified for required MOC/MISO notification procedures. The Distribution Engineering Workstation (DEW) was modified to include temperature normalized load research statistics, using a 30 hour day-ahead weather feed. This allowed day-ahead forecasting of the customer load profile and the entire circuit to determine overload and low voltage problems. This forecast at the point of common coupling was passed to DTech DR SOC for use in their economic dispatch algorithm. Standard Work Instructions were developed for DER notification, sale, and operation into the MISO market. A software mechanism consisting of a suite of new and revised functionality was developed that integrated with the local ISO such that offers can be made electronically without human intervention. A suite of software was developed by DR SOC enabling DER usage in real time and day-ahead: Generation information file exchange with PI and the utility power flow A utility day-ahead information file Energy Offer Web Service Market Result Web Service Real-Time Meter Data Web Service Real-Time Notification Web Service Registered over 20 DER with MISO in Demand Response Market and demonstrated electronic sale to MISO.

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

    SciTech Connect (OSTI)

    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.

  9. FIA-14-0029 - In the Matter of Richard van Dijk | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    29 - In the Matter of Richard van Dijk FIA-14-0029 - In the Matter of Richard van Dijk 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 issued by the Bonneville Power Administration (BPA). In its Appeal, the Appellant challenged the BPA's withholdings on pages 86-95 under Exemption 5 and on page 101 as non-responsive. OHA found that BPA's withholdings

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Testing Activity (AVTA), NREL's Fleet Test & Evaluation (FT&E) team is performing a 12-month evaluation of some of these 50 hybrid vans at UPS locations in Dallas and Phoenix. ...

  16. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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 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.

  19. 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 ...

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office 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

  4. FTP Emissions Test Results from Flexible-Fuel Methanol Dodge Spirits and Ford Econoline Vans

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    FTP Emissions Test Results from Flexible-Fuel Methanol Dodge Spirits and Ford Econoline Vans Kenneth J. Kelly, Brent K. Bailey, and Timothy C. Coburn National Renewable Energy Laboratory Wendy Clark Automotive Testing Laboratories, Inc. Leslie Eudy ManTech Environmental Technology, Inc. Peter Lissiuk Environmental Research and Development Corp. Presented at Society for Automotive Engineers International Spring Fuels and Lubricants Meeting Dearborn, MI May 6-8, 1996 The work described here was

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

    SciTech Connect (OSTI)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (OSTI)

    2010-06-25

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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 DER-CAM illustrate the complexity of interactions between DER and passive measure options, showcasing the need for a holistic optimization approach to effectively optimize energy costs and CO2 emissions. Lastly, the simultaneous optimization of building shell improvements and DER investments enables building owners to take one step further towards nearly zero energy buildings (nZEB) or nearly zero carbon emission buildings (nZCEB), and therefore support the 20/20/20 goals.« less

  9. 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 rd 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,

  10. Major General Hans A. Van Winkle Director of Civil Works U.S. Army Corps of Engineers

    Office of Legacy Management (LM)

    ' h)3,la-3 -II :. *f$oF PJ f/ --' . - - -% c l * 0 - 2 0 A *i j.. %.+-&# Department of Energy Washington, DC 20585 Nay 19, 2000 Major General Hans A. Van Winkle Director of Civil Works U.S. Army Corps of Engineers Department of the Army Washington, D.C. 20314-1000 Dear General Van Winkle: .. This letter is in follow up to a phone conversation between Department of Energy (DOE) and Army Corps of Engineers (USACE) staff concerning the potential eligibility of the former Guterl Specialty Steel

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

    SciTech Connect (OSTI)

    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}

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

    SciTech Connect (OSTI)

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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 peak demand, in turn, may lower a distribution system peak load such that upgrades are deferred or avoided. This could benefit other consumers by providing them with higher reliability and power quality as well as avoiding their cost share of a distribution system upgrade. In this example, the costs of the DER may be born by the end user, but that user reaps only a share of the benefits. This report, the first product of a study to quantify the value of DER, documents initial project efforts to develop an assessment methodology. The focus of currently available site-specific DER assessment techniques are typically limited to two parties, the owner/user and the local utility. Rarely are the impacts on other stakeholders, including interconnected distribution utilities, transmission system operators, generating system operators, other local utility customers, local and regional industry and business, various levels of government, and the environment considered. The goal of this assessment is to quantify benefits and cost savings that accrue broadly across a region, recognizing that DER installations may have local, regional, or national benefits.

  15. 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 ...

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 background correction algorithm for Van Allen Probes MagEIS electron flux measurements

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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.; 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. 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 (OSTI)

    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)

  20. Round 1 Emissions Results from Compressed Natural Gas Vans and Gasoline Controls Operating in the U.S. Federal Fleet

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    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 National Renewable Energy Laboratory Leslie Eudy ManTech Environmental Technology, Inc. Peter Lissiuk Environmental Research and Development Corp. Presented at Society for Automotive Engineers International Spring Fuels and Lubricants Meeting Dearborn, MI May 6-8, 1996 The work described here was wholly funded by the U.S.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    Broader source: 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.

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

    SciTech Connect (OSTI)

    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 defined by the ICRU; thus, suitable PTV margins were estimated. The penumbra widths calculated in lung tissue for each plan were found to be very similar to the 6.4 mm value assumed by the margin formula model. The plan conformity correction yielded inconsistent results which were largely affected by image and dose grid resolution while the trajectory modified PTV plans yielded a dosimetric benefit over the standard internal target volumes approach with up to a 5% decrease in the V20 value.Conclusions: The margin formula showed to be robust against variations in tumor size and motion, treatment technique, plan conformity, as well as low tissue density. This was validated by maintaining coverage of all of the derived PTVs by 95% dose level, as required by the formal definition of the PTV. However, the assumption of perfect plan conformity in the margin formula derivation yields conservative margin estimation. Future modifications to the margin formula will require a correction for plan conformity. Plan conformity can also be improved by using the proposed trajectory modified PTV planning approach. This proves especially beneficial for tumors with a large anteriorposterior component of respiratory motion.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

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

    SciTech Connect (OSTI)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  10. 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 (OSTI)

    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 global optimization, albeit idealized, that shows how the necessary useful energy loads can be provided for at minimum cost by selection and operation of on-site generation, heat recovery, cooling, and efficiency improvements. This study examines five prototype commercial buildings and uses DER-CAM to select the economically optimal DER system for each. The five building types are office, hospital, hotel, retail, and sports facility. Each building type was considered for both 5,000 and 10,000 square meter floor sizes. The energy consumption of these building types is based on building energy simulation and published literature. Based on the optimization results, energy conservation and the emissions reduction were also evaluated. Furthermore, a comparison study between Japan and the U.S. has been conducted covering the policy, technology and the utility tariffs effects on DER systems installations.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    Energy Science and Technology Software Center (OSTI)

    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

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

    Energy Science and Technology Software Center (OSTI)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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; MacDonald, Elizabeth A.; Reeves, Geoffrey D.; Skoug, Ruth M.; Winske, Dan

    2014-10-22

    Magnetospheric banded chorus is enhanced whistler waves with frequencies ?r < ?e, where ?e is the electron cyclotron frequency, and a characteristic spectral gap at ?r ? ?e/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 ~?e/2 is a natural consequence of the growth of two whistler modes with different properties.

  19. 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 ...

  20. Abe Van Luik

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Abdus Salam and his International Influences Resources with Additional Information Abdus Salam was born in Jhang, a small town in Pakistan in 1926. At the age of 14 he gained the highest marks ever for the Matriculation Examination at the University of Punjab which earned him a scholarship to the Government College there. In 1946 he won another scholarship to St John's College, Cambridge where he distinguished himself with a double First in mathematics and physics in 1949 as well as the Smith's

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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⁺-, 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.

  3. 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. ...

  4. Scientific Advisory Committee

    Broader source: All U.S. Department of Energy (DOE) Office 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,...

  5. Microsoft Word - bang_abstract

    Broader source: All U.S. Department of Energy (DOE) Office 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 ...

  6. Scientific Advisory Committee

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  7. Kyuho Lee | Center for Gas SeparationsRelevant to Clean Energy...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    frameworks (MOFs) and the electronic structures of them by means of first-principles dispersion-corrected density-functionals theory (DFT) calculations. The nonlocal van der Waals...

  8. 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 ...

  9. Scientific Advisory Committee

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  10. 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 (OSTI)

    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 global optimization, albeit idealized, that shows how the necessary useful energy loads can be provided for at minimum cost by selection and operation of on-site generation, heat recovery, cooling, and efficiency improvements. This study examines five prototype commercial buildings and uses DER-CAM to select the economically optimal DER system for each. The five building types are office, hospital, hotel, retail, and sports facility. Each building type was considered for both 5,000 and 10,000 square meter floor sizes. The energy consumption of these building types is based on building energy simulation and published literature. Based on the optimization results, energy conservation and the emissions reduction were also evaluated. Furthermore, a comparison study between Japan and the U.S. has been conducted covering the policy, technology and the utility tariffs effects on DER systems installations. This study begins with an examination of existing DER research. Building energy loads were then generated through simulation (DOE-2) and scaled to match available load data in the literature. Energy tariffs in Japan and the U.S. were then compared: electricity prices did not differ significantly, while commercial gas prices in Japan are much higher than in the U.S. For smaller DER systems, the installation costs in Japan are more than twice those in the U.S., but this difference becomes smaller with larger systems. In Japan, DER systems are eligible for a 1/3 rebate of installation costs, while subsidies in the U.S. vary significantly by region and application. For 10,000 m{sup 2} buildings, significant decreases in fuel consumption, carbon emissions, and energy costs were seen in the economically optimal results. This was most noticeable in the sports facility, followed the hospital and hotel. This research demonstrates that office buildings can benefit from CHP, in contrast to popular opinion. For hospitals and sports facilities, the use of waste heat is particularly effective for water and space heating. For the other building types, waste heat is most effectively used for both heating and cooling. The same examination was done for the 5,000 m{sup 2} buildings. Although CHP installation capacity is smaller and the payback periods are longer, economic, fuel efficiency, and environmental benefits are still seen. While these benefits remain even when subsidies are removed, the increased installation costs lead to lower levels of installation capacity and thus benefit.

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

    SciTech Connect (OSTI)

    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.

  12. 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 (OSTI)

    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%.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (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.; 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.

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

    Broader source: 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.

  16. Van Andel Research Institute, Los

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Los Alamos National Laboratory to develop detailed computational model to study lung cancer September 14, 2015 LOS ALAMOS, N.M., Sept. 14, 2015-Scientists are developing a new...

  17. vanDuin_ReaxFF

    Broader source: All U.S. Department of Energy (DOE) Office 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 ...

  18. Van Andel Research Institute, Los

    Broader source: All U.S. Department of Energy (DOE) Office 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,

  19. Demonstration and Deployment Strategy Workshop | Department of...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Kevin A. Gray, PhD, Vice President, Beta Renewables Ron Meeusen, Managing Partner, Cultivian Sandbox Ventures, LLC Hans van der Sluis, Joint Venture Director, POET-DSM Advanced ...

  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. Center for Nanophase Materials Sciences (CNMS) - Publications

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  2. Iran Thomas Auditorium, 8600

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  3. Webinar

    Office of Environmental Management (EM)

    Energy Research Centre of The Netherlands and Hans van der Sloot Consultancy and Kevin Brown, Vanderbilt University 2:00 pm Use of STADIUM for Evaluating Structural Durability and...

  4. 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. ;...

  5. SREL Reprint #3016

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Chiara Mastretta1, Tanja Barac1, Jaco Vangronsveld1, Lee Newman2, Safiyh Taghavi3, and Daniel van der Lelie3 1Environmental Biology, Hasselt University, Agoralaan, Building D,...

  6. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... SMT3A, a human homologue of the S. cerevisiae SMT3 gene, maps to chromosome 21qter and defines a novel gene family Lapenta, V. ; Chiurazzi, P. ; Van Der Spek, P. ; Hanaoka, Fumio ...

  7. BPA-2016-00257-FOIA Request

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  8. Women @ Energy: Kerstin Kleese van Dam

    Broader source: Energy.gov [DOE]

    "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.

  9. Jack VanKuiken | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Jack Steinberger and the Muon-Neutrino Resources with Additional Information Jack Steinberger Photograph by Harry Sticker, courtesy AIP Emilio Segre Visual Archives, Physics Today Collection In an interview, Jack Steinberger spoke about his 1988 Nobel Prize winning research. He states "I did an experiment, together with several other people at Brookhaven National Laboratory ... which showed that there is a second kind of neutrino. The neutrino has elementary particles. Elementary particles

  10. NREL: Energy Sciences - Jao van de Lagemaat

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  11. 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;...

  12. Dodge B2500 dedicated CNG van

    SciTech Connect (OSTI)

    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.

  13. VanDoc_135908_1

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Roadmap "CURC/EPRI/DOE Consensus Roadmap" Department of Energy, the Electric Power Research Institute, and the Coal Utilization Research Council http://www.netl.doe.gov/coalpower/ccpi/pubs/CCT-Roadmap.pdf 2 Department of Energy, the Electric Power Research Institute, and the Coal Utilization Research Council Roadmap Goals * Develop unified coal program roadmap - Integrate CURC, EPRI, DOE roadmaps - Support NEP & Presidential Initiatives * Maintain high-level approach - Set

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

    SciTech Connect (OSTI)

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

    SciTech Connect (OSTI)

    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.

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

    Open Energy Info (EERE)

    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,...

  17. Turbine-Generator-Uprate-Analyses_VanWinkle.pdf

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pumpkin Power: Turning Food Waste into Energy Pumpkin Power: Turning Food Waste into Energy November 1, 2013 - 1:28pm Addthis Pumpkin Power: Turning Food Waste into Energy Matthew Loveless Matthew Loveless Data Integration Specialist, Office of Public Affairs What are the key facts? 1.4 billion pounds of pumpkins are produced in the U.S. each year, many of which end up in landfills or compost piles after Halloween. Oakland's EBMUD collects food waste and uses microbes to convert it into methane

  2. Van Allen probes pinpoint driver of speeding electrons

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    how the acceleration took place. Right now, the team believes that electromagnetic radio waves somehow excite the electrons into a higher-energy state, much like a microwave...

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  5. Building America Case Study: New Town Builders' Power of Zero...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... Well done" - Diane Wildrick, ReMax Masters References Yankelovich, D. and Meer, D., "Rediscovering Market Segmentation." Harvard Business Review, February 2006. hbr.org Image ...

  6. NAMD

    Broader source: All U.S. Department of Energy (DOE) Office 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

  7. Processable Cyclic Peptide Nanotubes with Tunable Interiors | Center for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Processable Cyclic Peptide Nanotubes with Tunable Interiors Previous Next List Rami Hourani, Chen Zhang, Rob van der Weegen, Luis Ruiz, Changyi Li, Sinan Keten, Brett A. Helms, and Ting Xu, J. Am. Chem. Soc., 2011, 133 (39), pp 15296-15299 DOI: 10.1021/ja2063082 Abstract Image Abstract: A facile route to generate cyclic peptide nanotubes with tunable interiors is presented. By incorporating 3-amino-2-methylbenzoic acid in

  8. Ting Xu | Center for Gas SeparationsRelevant to Clean Energy Technologies |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Blandine Jerome Ting Xu Previous Next List Ting Xu Ting Xu Professor of Chemistry and Materials Science & Engineering, University of California, Berkeley Email: tingxu [at] berkeley.edu Phone: 510-642-1632 EFRC research: Within the CGS, the Xu group is designing, synthesizing, and characterizing components and the membranes they form by self-assemby, with a focus on MOF/polymer mixed membranes. EFRC publications: Hourani, Rami; Zhang, Chen; van der Weegen, Rob; Ruiz, Luis; Li, Changyi;

  9. Science Highlights- Center for Solar and Thermal Energy Conversion

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    0 Click on icons for highlight slides. Click on titles or citations for link to papers. Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites Hyoungchul Kim, Massoud Kaviany, John C. Thomas, Anton van der Ven, Ctirad Uher, and Baoling Huang Physical Review Letters, 105, 265901 (2010) Filled skutterudites are among the most promising of novel thermoelectric materials for power conversion applications. Their effectiveness can be further improved by finding

  10. Gamma irradiation effects in W films

    SciTech Connect (OSTI)

    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.

  11. Parallel Molecular Dynamics Program for Molecules

    Energy Science and Technology Software Center (OSTI)

    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.

  12. The enterococcal cytolysin synthetase has an unanticipated lipid kinase

    Office of Scientific and Technical Information (OSTI)

    fold (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: The enterococcal cytolysin synthetase has an unanticipated lipid kinase fold Citation Details In-Document Search Title: The enterococcal cytolysin synthetase has an unanticipated lipid kinase fold Authors: Dong, Shi-Hui ; Tang, Weixin ; Lukk, Tiit ; Yu, Yi ; Nair, Satish K. ; van der Donk, Wilfred A. [1] ; UIUC) [2] + Show Author Affiliations Cornell ( Publication Date: 2016-02-05 OSTI Identifier:

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

    SciTech Connect (OSTI)

    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.

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

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect 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. Nevertheless, so far the

  15. 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

  16. Caspary Thesis Final

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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.

  18. First-Principles Approaches for Intermolecular Interactions: From Gas-Phase

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dimers to Liquid Water and Molecular Crystal Polymorphism | Argonne National Laboratory First-Principles Approaches for Intermolecular Interactions: From Gas-Phase Dimers to Liquid Water and Molecular Crystal Polymorphism May 16, 2016 10:00AM to 11:00AM Presenter Robert A. DiStasio Jr., Cornell University Location Building 240, Room 4301 Type Seminar Series ALCF Seminar Abstract: Long-range van der Waals (vdW) or dispersion interactions are crucial in determining the structure, stability,

  19. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    van derDonk, Wilfred A" Name Name ORCID Search Authors Type: All Book/Monograph Conference/Event Journal Article Miscellaneous Patent Program Document Software Manual Technical Report Thesis/Dissertation Subject: Identifier Numbers: Site: All Alaska Power Administration, Juneau, Alaska (United States) Albany Research Center (ARC), Albany, OR (United States) Albuquerque Complex - NNSA Albuquerque Operations Office, Albuquerque, NM (United States) Amarillo National Resource Center for

  20. 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

  1. 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

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

    Broader source: All U.S. Department of Energy (DOE) Office 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)

  3. Shock dynamics of phase diagrams

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    significant signal processing. A similar comment can be made regarding the recent use of Doppler lidar techniques to derive flux quantities (Gal-Chen et al. in press). Besides the...

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

    Broader source: All U.S. Department of Energy (DOE) Office 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...

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

    Broader source: 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....

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

    Office of Legacy Management (LM)

    The former Atomic Energy Commission (AEC) used this site for early atomic energy development. including the production and assembly of nuclear weapons. Usage of this facility ended ...

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

    National Nuclear Security Administration (NNSA)

    ... M439 Attachment 1 Page 2 of 5 DIRECTIVE NUMBER DATE DOE DIRECTIVE TITLE DOE O 225.1B 30411 Accident Investigations DOE O 226.1B 42511 Implementation of Department of Energy ...

  12. 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 ...

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

    Office of Science (SC) Website

    firm as a Chemical Engineer. Education: M.S., Environmental Science and Engineering, Virginia Polytechnic Institute and State University, 1993 B.S., Chemical Engineering, ...

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Million Cubic Feet) Data Series: Total Storage Capacity Salt Caverns Storage Capacity Aquifers Storage Capacity Depleted Fields Storage Capacity Total Working Gas Capacity Working Gas Capacity of Salt Caverns Working Gas Capacity of Aquifers Working Gas Capacity of Depleted Fields Total Number of Existing Fields Number of Existing Salt Caverns Number of Existing Aquifers Number of Depleted Fields Period: Monthly Annual Download Series History Download Series History Definitions, Sources &

  15. 10 Questions for a Computational Scientist: Kerstin Kleese-Van Dam

    Broader source: Energy.gov [DOE]

    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.

  16. Network Markup Language Base Schema version 1

    Broader source: All U.S. Department of Energy (DOE) Office 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.

  17. Stereospecific olefin polymerization catalysts

    DOE Patents [OSTI]

    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.

  18. Improved rubber nanofillers (Program Document) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Program Document: Improved rubber nanofillers Citation Details In-Document Search Title: Improved rubber nanofillers During this task, Silane functionalized TiO2 and HK3Ti4O4(SiO4)3 were sent to Goodyear (GY) for testing. These materials were characterized based on their interaction with the model elastomer, squalene. The Van der Waals interactions and Hamaker Constants for ZnO particles in squalene and rubber materials were characterized and it was determined that a 10-20 nm spacing was

  19. Experimental study of the valence band of Bi2Se3

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Heremans, Joseph; Gao, Yibin; He, Bin; Androulakis, Yiannis; Parker, David S

    2014-01-01

    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.

  20. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  2. Stereospecific olefin polymerization catalysts

    DOE Patents [OSTI]

    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.

  3. 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 (OSTI)

    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.

  4. Quarkonium-nucleus bound states from lattice QCD

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (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, a finding in stark contrast to DAC data.

  8. Understanding Trends in CO2 adsorption in Metal-Organic Frameworks with

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Open-Metal Sites | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Understanding Trends in CO2 adsorption in Metal-Organic Frameworks with Open-Metal Sites Previous Next List Roberta Poloni, Kyuho Lee, Robert F. Berger, Berend Smit, and Jeffrey B. Neaton, J. Phys. Chem. Lett., 5, 861-865 (2014) DOI: 10.1021/jz500202x Abstract Image Abstract: Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study and explain

  9. Web Articles | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    In the News Peta-Exa-Zetta: Robert Wisniewski and the Growth of Compute Power insideHPC Core data ASCR Discovery Supercomputing van der Waals Forces on Mira insideHPC more news Web Articles Digital reconstruction of pyramidal cells from the Blue Brain Project Delivering science on day one In a recent issue of Computing in Science & Engineering (CiSE), ALCF Deputy Director of Science Timothy Williams discussed Theta Early Science work. May 04, 2016 Lattice for Beyond the Standard Model

  10. Energy Gaps and Interaction Blockade in Confined Quantum Systems

    SciTech Connect (OSTI)

    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.

  11. Making waves on Mira | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Making waves on Mira Author: Katie Jones May 2, 2016 Facebook Twitter LinkedIn Google E-mail Printer-friendly version In a recent study published in Science, results from Mira supercomputer simulations validate a new "wave-like" model of the van der Waals force-a weak attraction that has strong ties to function and stability in materials and biological systems. One of the study's lead authors, Robert A. DiStasio Jr. of Cornell University, is an Argonne Leadership Computing Facility

  12. Structural Behaviour of Uranium Sulfide under High Pressure

    SciTech Connect (OSTI)

    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.

  13. Hanford Blog Archive - Hanford Site

    Broader source: All U.S. Department of Energy (DOE) Office 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

  14. Instrument fieldsclose.sdr

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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

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

    SciTech Connect (OSTI)

    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.

  16. Numerical studies of a plasma diode with external forcing

    SciTech Connect (OSTI)

    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.

  17. 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 ...

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

    Broader source: Energy.gov [DOE]

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

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

    Broader source: Energy.gov [DOE]

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

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

    SciTech Connect (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 (0.10.9 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? nT, 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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    tool for power system planning and operation ... analysis of high penetration of distributed energy resources. ... and analysis, power generation and load forecasting, ...

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  4. Bonded semiconductor substrate

    DOE Patents [OSTI]

    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.

  5. Method of using a germanium layer transfer to Si for photovoltaic applications and heterostructure made thereby

    DOE Patents [OSTI]

    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.

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

    SciTech Connect (OSTI)

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (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; 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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  11. Toward crystal design in organic conductors and superconductors.

    SciTech Connect (OSTI)

    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.

  12. Semiconductor Nanostructures By Scientific Design

    SciTech Connect (OSTI)

    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).

  13. Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (OSTI)

    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.

  16. Theoretical analysis of sound transmission loss through graphene sheets

    SciTech Connect (OSTI)

    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. Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

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

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    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

  1. On the kinetic barriers of graphene homo-epitaxy

    SciTech Connect (OSTI)

    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.

  2. Anion separation with metal-organic frameworks

    SciTech Connect (OSTI)

    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.

  3. Stacking interactions and DNA intercalation

    SciTech Connect (OSTI)

    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. Ternary metal-rich sulfide with a layered structure

    DOE Patents [OSTI]

    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.

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  6. All-metallic electrically gated 2H-TaSe{sub 2} thin-film switches and logic circuits

    SciTech Connect (OSTI)

    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. 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 (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  10. Dynamics of synchrotron VUV-induced intracluster reactions

    SciTech Connect (OSTI)

    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.

  11. Graphene folding on flat substrates

    SciTech Connect (OSTI)

    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. Linear relationship between water wetting behavior and microscopic interactions of super-hydrophilic surfaces

    SciTech Connect (OSTI)

    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.

  13. Enantioselectivity of (321) chiral noble metal surfaces: A density functional theory study of lactate adsorption

    SciTech Connect (OSTI)

    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)

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  15. Rewetting of a low superheated rod with saturated water

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  17. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    SciTech Connect (OSTI)

    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.

  18. Control of Greenhouse Gas Emissions by Optimal DER Technology Investment and Energy Management in Zero-Net-Energy Buildings

    SciTech Connect (OSTI)

    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.

  19. Kinetics of Slurry Phase Fischer-Tropsch Synthesis

    SciTech Connect (OSTI)

    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 be used only to fit product distribution of total olefins and n-paraffins. The kinetic model of Van der Laan and Beenackers was extended to account separately for formation of 1- and 2-olefins, as well as n-paraffins. A simplified form of the kinetic model of Lox and Froment (1993b) has only five parameters at isothermal conditions. Because of its relative simplicity, this model is well suited for initial studies where the main goal is to learn techniques for parameter estimation and statistical analysis of estimated values of model parameters. The same techniques and computer codes were used in the analysis of other kinetic models. The Levenberg-Marquardt (LM) method was employed for minimization of the objective function and kinetic parameter estimation. Predicted reaction rates of inorganic and hydrocarbon species were not in good agreement with experimental data. All reaction rate constants and activation energies (24 parameters) of the Yang et al. (2003) model were found to be positive, but the corresponding 95% confidence intervals were large. Agreement between predicted and experimental reaction rates has been fair to good. Light hydrocarbons were predicted fairly accurately, whereas the model predictions of higher molecular weight hydrocarbons values were lower than the experimental ones. The Van der Laan and Beenackers kinetic model (known as olefin readsorption product distribution model = ORPDM) provided a very good fit of the experimental data for hydrocarbons (total olefins and n-paraffins) up to about C{sub 20} (with the exception of experimental data that showed higher paraffin formation rates in C{sub 12}-C{sub 25} region, due to hydrocracking or other secondary reactions). Estimated values of all model parameters (true and pseudo-kinetic parameters) had high statistical significance after combining parameters related to olefin termination and readsorption into one (total of 7 model parameters). The original ORPDM was extended to account separately for formation of 1- and 2-olefins, and successfully employed to fit experimental data of three major groups of hydrocarbon products (n-paraffins, 1-olefins and 2-olefins). This model is referred to as an extended ORPDM (8 model parameters in its final form). In general, all three groups of products were fitted well, and the estimated model parameters were all positive and the corresponding 95% confidence intervals were small. Even though the extended ORPDM provided a very good fit of experimental data, it can not be used for the prediction of product distributions for a given set of process conditions. This model has several pseudo-kinetic parameters whose values vary with process conditions. Additional work is needed to expand capabilities of the model to predict molar flow rates of all inorganic species and major hydrocarbon products in terms of true kinetic (temperature dependent) constants.

  20. From the Netherlands to PPPL: Student reflects on his study of...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Jasper van Rens (Photo by Elle Starkman PPPL Office of Communications) Jasper van Rens Dutch graduate student Jasper van Rens recently completed a three-month assignment at PPPL...

  1. Alternative Fuels Data Center: Renzenberger Inc Saves Money With Propane

    Alternative Fuels and Advanced Vehicles Data Center [Office of Energy Efficiency and Renewable Energy (EERE)]

    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

  2. Interim Project Results: United Parcel Service's Second-Generation...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    evaluating the 18-month, in-service performance of 11 of these second- generation hybrid vans along with 11 comparable conventional diesel vans operating in Minneapolis, Minnesota. ...

  3. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    Rykaczewski, Krzysztof Piotr (1) Smith, Edward Hamilton (1) Torrico, Matthew N. (1) Van ... Van Cleve, Shelley M ; Smith, Edward Hamilton ; Boll, Rose Ann Full Text Available ...

  4. 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, ...

  5. Research Affiliates | Photosynthetic Antenna Research Center

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  6. Preparation of Papers for AIAA Technical Conferences

    Broader source: All U.S. Department of Energy (DOE) Office 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 ...

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

    Office of Scientific and Technical Information (OSTI)

    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 ...

  8. Molecular interactions with ice: Molecular embedding, adsorption, detection, and release

    SciTech Connect (OSTI)

    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 collection and release, and the chemical composition of astrophysical icy bodies in space.

  9. Localized Scale Coupling and New Educational Paradigms in Multiscale Mathematics and Science

    SciTech Connect (OSTI)

    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 Marangoni stresses at the interface. Again, the physical dimensions of these additives may become comparable to the thin film dimensions, requiring an additional layer of multi-scale modeling.

  10. Intercalation of organic molecules into SnS{sub 2} single crystals

    SciTech Connect (OSTI)

    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 intercalated into SnS{sub 2} secondary. Black-Right-Pointing-Pointer In a secondary intercalation the bonds between layers are weakened by direct intercalation of (en). Black-Right-Pointing-Pointer The optical band gap of SnS{sub 2} is reduced due to intercalation.

  11. KINETICS OF SLURRY PHASE FISCHER-TROPSCH SYNTHESIS

    SciTech Connect (OSTI)

    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 hydrocarbons. Van der Laan and Beenackers hydrocarbon selectivity model provides a very good fit of the experimental data for hydrocarbons up to about C{sub 20}. However, the experimental data shows higher paraffin formation rates in C{sub 12}-C{sub 25} region which is likely due to hydrocracking or other secondary reactions. The model accurately captures the observed experimental trends of decreasing olefin to paraffin ratio and increasing {alpha} (chain growth length) with increase in chain length.

  12. 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...

  13. Hydrophobic ionic liquids

    DOE Patents [OSTI]

    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.

  14. Photon induced Schottky barrier effects in inverse-extraordinary optoconductance structures

    SciTech Connect (OSTI)

    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.

  15. Real-time observation of epitaxial graphene domain reorientation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  16. Infrared spectroscopy and structure of (NO)n clusters

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  17. The adsorption properties of CO molecules on single-layer graphene nanoribbons

    SciTech Connect (OSTI)

    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.

  18. Low-frequency 1/f noise in MoS{sub 2} transistors: Relative contributions of the channel and contacts

    SciTech Connect (OSTI)

    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.

  19. Imaging Hindered Rotations of Alkoxy Species on TiO2(110)

    SciTech Connect (OSTI)

    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.

  20. Hydrophobic ionic liquids

    DOE Patents [OSTI]

    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.

  1. Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

    SciTech Connect (OSTI)

    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.

  2. Influence of nanostructure on charge transport in RuO{sub 2} thin films

    SciTech Connect (OSTI)

    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.

  3. 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 (OSTI)

    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.

  4. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    SciTech Connect (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 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.

  5. Analytical energy gradient for the two-component normalized elimination of the small component method

    SciTech Connect (OSTI)

    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.

  6. Carbon based thirty six atom spheres

    DOE Patents [OSTI]

    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.

  7. Backbone N{sub x}H compounds at high pressures

    SciTech Connect (OSTI)

    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.

  8. Recent Advances in Two-Dimensional Materials Beyond Graphene

    SciTech Connect (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; 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.

  9. Novel electronic structures of superlattice composed of graphene and silicene

    SciTech Connect (OSTI)

    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. 2010 Atomic & Molecular Interactions Gordon Research Conference

    SciTech Connect (OSTI)

    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.

  11. Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper

    SciTech Connect (OSTI)

    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.

  12. Revealing the Preferred Interlayer Orientations and Stackings of Two-Dimensional Bilayer Gallium Selenide Crystals

    SciTech Connect (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; 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.

  13. Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  14. 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 (OSTI)

    Zhu, Zhiwen; Zhang, Qingxin Xu, Jia

    2014-05-07

    Stochastic bifurcation and fractal and chaos control of a giant magnetostrictive filmshape memory alloy (GMFSMA) 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 GMFSMA 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.

  15. Fluid Phase Lipid Areas and Bilayer Thicknesses of Commonly Used Phosphatidylcholines as a Function of Temperature

    SciTech Connect (OSTI)

    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.

  16. Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers

    SciTech Connect (OSTI)

    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.

  17. Structural Basis for Streptogramin B Resistance in Staphylococcus aureus by Virginiamycin B Lyase

    SciTech Connect (OSTI)

    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.

  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 (OSTI)

    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. Density functional theory calculations of the turbostratically disordered compound [(SnSe)1+y]m(VSe2)n

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  20. Revealing the Preferred Interlayer Orientations and Stackings of Two-Dimensional Bilayer Gallium Selenide Crystals

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Xufan; Yoon, Mina; 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 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. 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

  1. Wrinkles of graphene on Ir(111): Macroscopic network ordering and internal multi-lobed structure

    SciTech Connect (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 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.

  2. Chapter 20: Graphite

    SciTech Connect (OSTI)

    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.

  3. Interactions of multiquark states in the chromodielectric model

    SciTech Connect (OSTI)

    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}.

  4. Recent Advances in Two-Dimensional Materials Beyond Graphene

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  5. Organic molecules deposited on graphene: A computational investigation of self-assembly and electronic structure

    SciTech Connect (OSTI)

    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.

  6. Tunable Polarity Behavior and Self-Driven Photoswitching in p-WSe2/n-WS2 Heterojunctions

    SciTech Connect (OSTI)

    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.

  7. Wrinkles of graphene on Ir(111): Macroscopic network ordering and internal multi-lobed structure

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  8. Atomistic Insight on the Charging Energetics in Sub-nanometer Pore Supercacitors

    SciTech Connect (OSTI)

    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. Noniterative Inclusion of the Triply and Quadruply Excited Clusters: The Locally Renormalized Perspective

    SciTech Connect (OSTI)

    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.

  10. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

    SciTech Connect (OSTI)

    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.

  11. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

    SciTech Connect (OSTI)

    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.

  12. New approach for the solution of optimal control problems on parallel machines. Doctoral thesis

    SciTech Connect (OSTI)

    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.

  13. Large anomalous Hall effect in ferromagnetic insulator-topological insulator heterostructures

    SciTech Connect (OSTI)

    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.

  14. Structural, magnetic, and transport properties of Permalloy for spintronic experiments

    SciTech Connect (OSTI)

    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.

  15. Generation of defects in model lubricant monolayers and their contribution to energy dissipation in friction

    SciTech Connect (OSTI)

    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.

  16. Nonaqueous electrolyte for electrical storage devices

    DOE Patents [OSTI]

    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.

  17. Solvation Phenomena in Dilute Solutions: Formal, Experimental Evidence, and Modeling Implications

    SciTech Connect (OSTI)

    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.

  18. Combustion-related studies using weakly-bonded complexes

    SciTech Connect (OSTI)

    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.

  19. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  20. The Role of Non-Bonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

    SciTech Connect (OSTI)

    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.

  1. Metalized T graphene: A reversible hydrogen storage material at room temperature

    SciTech Connect (OSTI)

    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.

  2. Conduction mechanisms in ion-irradiated InGaAs layers

    SciTech Connect (OSTI)

    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.

  3. Development of ab initio techniques critical for future science-based explosives R&D.

    SciTech Connect (OSTI)

    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.

  4. Before the Senate Energy and Natural Resources Committee

    Broader source: Energy.gov [DOE]

    Subject: Carbon Capture, Transportation and Storage By: Victor Der, Acting Assistant Secretary, Office of Fossil Energy

  5. Using Distributed Energy Resources, A How-To Guide for Federal Facility Managers

    SciTech Connect (OSTI)

    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.

  6. BPA-2012-00189-C Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 2012 In reply refer to: DK-7 Richard van Dijk Ex 6 FOIA Consult BPA-2012-00189-C Dear Mr. van Dijk: This is the final response to the request for documents you made through the...

  7. European Wind Energy Conference Exhibition

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... Van Dam et. al. 5-7, have investigated, both computationally with CFD investigations and ... Figure 2. Microtab concept based on Kutta Condition (van Dam 18) The specific microtab ...

  8. Active Aerodynamic Blade Distributed Flap Control Design Procedure

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... Van Dam et. al., 2-4 have investigated, both computationally with CFD investigations and ... Ca., June 4-6, 2007. 2 Yen, D., van Dam, C.P., Smith, R.L. and Collins, S.D., ...

  9. Microsoft PowerPoint - AWEA08-pitch1.ppt

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Acknowledgments Acknowledgments UC Davis UC Davis - - Professor Case van Dam Professor Case van Dam - - M. Leal M. Leal - - J.P. Baker J.P. Baker Sandia National Laboratories ...

  10. EWEC Paper … December 3, 2008

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... turbine blade load control has recently been compiled by Johnson, van Dam and Berg 3. ... 8-11 January, 2007. 3. Johnson, Scott, van Dam, C.P. (Case), and Berg, Dale, 2008, "Active ...

  11. Optimized Active Aerodynamic Blade Control

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... loads and increased energy capture. van Dam et. al., 4-6 has investigated both ... In reference 9 van Dam, et.al. have developed a microtab wing section for wind tunnel ...

  12. Field Test Results from the Sandia SMART Rotor

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    back to collaborations with C.P. van Dam and R. Chow on the microtab device concept ... from Wind, 2010. 18 Chow, R., and van Dam, C.P., "Unsteady Computational ...

  13. BPA-2013-01714-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  14. BPA-2011-00359-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  15. BPA-2012-00009-Consult Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  16. Bonneville Power Administration

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  17. BPA-2011-01630-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  18. BPA-2011-01635-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  19. BPA-2011-00358-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  20. BPA-2012-00235-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  1. BPA-2014-00700-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  2. BPA-2011-01732-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  3. BPA-2011-01631-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  4. BPA-2011-00358-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  5. Microsoft Word - ExLtr.doc

    Broader source: All U.S. Department of Energy (DOE) Office 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)...

  6. BPA-2012-00009-C FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  7. BPA-2013-01712-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  8. BPA-2011-01634-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  9. BPA-2011-00121 FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  10. BPA-2010-00122-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  11. BPA-2011-00121-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  12. BPA-2011-01634-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    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...

  13. BPA-2011-01780-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  14. BPA-2010-00493-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  15. Bonneville Power Administration

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  16. BPA-2012-00238-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  17. BPA-2011-01636-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  18. BPA-2011-01630-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  19. bpa-2011-01733-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    30, 2011 In reply refer to: DK-7 Richard van Dijk Ex 6 FOIA BPA-2011-01733-F Dear Mr. van Dijk: Thank you for your request for records that you made to the Bonneville Power...

  20. BPA-2011-01782-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Oregon 97208-362 PUBLIC AFFAIRS August 31, 2011 In reply refer to: DK-7 Richard van Dijk FOIA BPA-2011-01782-F Dear Mr. van Dijk: Thank you for your request for records that...

  1. BPA-2013-00484-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 2013 In reply refer to: DK-7 Richard van Dijk Another Way BPA PO Box 820152 Vancouver, WA 98682 FOIA BPA-2013-00484-F Dear Mr. van Dijk: Thank you for your request for records...

  2. Portland HQ Letterhead

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    1, 2011 In reply refer to: DK-7 Richard van Dijk Another Way BPA Ex 6 FOIA BPA-2012-00236-F Dear Mr. van Dijk: Thank you for your request for records that you made to the...

  3. BPA-2010-01108-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 2010 In reply refer to: DK-7 Richard van Dijk Better Way for BPA 19521 NE 212 th Avenue Brush Prairie, WA 98606 RE: BPA-2010-01108-F Dear Mr. van Dijk: Thank you for your...

  4. BPA 2011-00359-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    4, 2011 In reply refer to: DK-7 Mr. Richard van Dijk Another Way BPA P.O. Box 820152 Vancouver, WA 98682 RE: FOIA BPA-2011-00359-F Dear Mr. van Dijk: This is a final response to...

  5. BPA-2011-00611-FOIA Correspondence

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  6. BPA-2011-00611-FOIA Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  7. Freedom of Information Act Response

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  8. 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 ...

  9. Fermilab | Newsroom | Press Releases | March 18, 2014: Edward...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    After Feynman's death in 1988, Leighton inherited the van and used it in 1993 to transport the Tuvan throat singers during their first tour of California. The Feynman van,...

  10. HOPE Release 3 Pitch Angle Sneak Peak

    SciTech Connect (OSTI)

    Larsen, Brian Arthur; Skoug, Ruth M.

    2015-12-04

    This report describes how the HOPE instrument is used to measure subatomic particles in the Van Allen belts.

  11. Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage

    SciTech Connect (OSTI)

    Ganesh, Panchapakesan; Kent, Paul R; Mochalin, Vadym N

    2011-01-01

    We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbon nanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbon nanostructure appears, with a shell-shell spacing of about {approx}3.4 {angstrom} for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large ({approx}29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.

  12. Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields

    SciTech Connect (OSTI)

    Ganesh, P.; Kent, P. R. C.; Mochalin, V.

    2011-10-01

    We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbonnanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbonnanostructure appears, with a shell-shell spacing of about ~3.4 for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large (~29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.

  13. The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments

    SciTech Connect (OSTI)

    Senesi, Roberto; Flammini, Davide; Kolesnikov, Alexander I; Murray, Eamonn D.; Galli, Giulia; Andreani, Carla

    2013-01-01

    The OH stretching vibrational spectrum of water was measured in a wide range of temperatures across the triple point, 269 K < T < 296 K, using Inelastic Neutron Scattering (INS). The hydrogen projected density of states and the proton mean kinetic energy, _OH, were determined for the first time within the framework of a harmonic description of the proton dynamics. We found that in the liquid the value of _OH is nearly constant as a function of T, indicating that quantum effects on the OH stretching frequency are weakly dependent on temperature. In the case of ice, ab initio electronic structure calculations, using non-local van der Waals functionals, provided _OH values in agreement with INS experiments. We also found that the ratio of the stretching (_OH) to the total (_exp) kinetic energy, obtained from the present measurements, increases in going from ice, where hydrogen bonding is the strongest, to the liquid at ambient conditions and then to the vapour phase, where hydrogen bonding is the weakest. The same ratio was also derived from the combination of previous deep inelastic neutron scattering data, which does not rely upon the harmonic approximation, and the present measurements. We found that the ratio of stretching to the total kinetic energy shows a minimum in the metastable liquid phase. This finding suggests that the strength of intermolecular interactions increases in the supercooled phase, with respect to that in ice, contrary to the accepted view that supercooled water exhibits weaker hydrogen bonding than ice.

  14. A reactive force field study of Li/C systems for electrical energy storage

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.; van Duin, Adri C.T.

    2015-04-02

    Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length, time-scales, and Li-ion concentrations. In this paper, we describe the development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon-based materials using atomistic simulations. We develop force field parameters for Li–C systems using van der Waals-corrected density functional theory (DFT). Grand canonical Monte Carlo simulations of Li intercalation in perfect graphitemore » with this new force field not only give a voltage profile in good agreement with known experimental and DFT results but also capture the in-plane Li ordering and interlayer separations for stage I and II compounds. In defective graphite, the ratio of Li/C (i.e., the capacitance increases and voltage shifts) both in proportion to the concentration of vacancy defects and metallic lithium is observed to explain the lithium plating seen in recent experiments. We also demonstrate the robustness of the force field by simulating model carbon nanostructures (i.e., both 0D and 1D structures) that can be potentially used as battery electrode materials. Whereas a 0D defective onion-like carbon facilitates fast charging/discharging rates by surface Li adsorption, a 1D defect-free carbon nanorod requires a critical density of Li for intercalation to occur at the edges. Our force field approach opens the opportunity for studying energetics and kinetics of perfect and defective Li/C structures containing thousands of atoms as a function of intercalation. As a result, this is a key step toward modeling of realistic carbon materials for energy applications.« less

  15. Sub-discretized surface model with application to contact mechanics in multi-body simulation

    SciTech Connect (OSTI)

    Johnson, S; Williams, J

    2008-02-28

    The mechanics of contact between rough and imperfectly spherical adhesive powder grains are often complicated by a variety of factors, including several which vary over sub-grain length scales. These include several traction factors that vary spatially over the surface of the individual grains, including high energy electron and acceptor sites (electrostatic), hydrophobic and hydrophilic sites (electrostatic and capillary), surface energy (general adhesion), geometry (van der Waals and mechanical), and elasto-plastic deformation (mechanical). For mechanical deformation and reaction, coupled motions, such as twisting with bending and sliding, as well as surface roughness add an asymmetry to the contact force which invalidates assumptions for popular models of contact, such as the Hertzian and its derivatives, for the non-adhesive case, and the JKR and DMT models for adhesive contacts. Though several contact laws have been offered to ameliorate these drawbacks, they are often constrained to particular loading paths (most often normal loading) and are relatively complicated for computational implementation. This paper offers a simple and general computational method for augmenting contact law predictions in multi-body simulations through characterization of the contact surfaces using a hierarchically-defined surface sub-discretization. For the case of adhesive contact between powder grains in low stress regimes, this technique can allow a variety of existing contact laws to be resolved across scales, allowing for moments and torques about the contact area as well as normal and tangential tractions to be resolved. This is especially useful for multi-body simulation applications where the modeler desires statistical distributions and calibration for parameters in contact laws commonly used for resolving near-surface contact mechanics. The approach is verified against analytical results for the case of rough, elastic spheres.

  16. Computational study of Gleevec and G6G reveals molecular determinants of kinase inhibitor selectivity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lin, Yen -Lin; Meng, Yilin; Huang, Lei; Roux, Benoît

    2014-10-22

    Gleevec is a potent inhibitor of Abl tyrosine kinase but not of the highly homologous c-Src kinase. Because the ligand binds to an inactive form of the protein in which an Asp-Phe-Gly structural motif along the activation loop adopts a so-called DFG-out conformation, it was suggested that binding specificity was controlled by a “conformational selection” mechanism. In this context, the binding affinity displayed by the kinase inhibitor G6G poses an intriguing challenge. Although it possesses a chemical core very similar to that of Gleevec, G6G is a potent inhibitor of both Abl and c-Src kinases. Both inhibitors bind to themore » DFG-out conformation of the kinases, which seems to be in contradiction with the conformational selection mechanism. To address this issue and display the hidden thermodynamic contributions affecting the binding selectivity, molecular dynamics free energy simulations with explicit solvent molecules were carried out. Relative to Gleevec, G6G forms highly favorable van der Waals dispersive interactions upon binding to the kinases via its triazine functional group, which is considerably larger than the corresponding pyridine moiety in Gleevec. Upon binding of G6G to c-Src, these interactions offset the unfavorable free energy cost of the DFG-out conformation. When binding to Abl, however, G6G experiences an unfavorable free energy penalty due to steric clashes with the phosphate-binding loop, yielding an overall binding affinity that is similar to that of Gleevec. Such steric clashes are absent when G6G binds to c-Src, due to the extended conformation of the phosphate-binding loop.« less

  17. Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids

    SciTech Connect (OSTI)

    Zhang, Y; Maginn, EJ

    2014-01-01

    Based on molecular dynamics simulations, the melting points T-m of a series of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids [CnMIM][PF6] with n = 2, 4, 10, 12, and 14 were studied using the free energy-based pseudosupercritical path (PSCP) method. The experimental trend that the Tm decreases with increasing alkyl chain length for ILs with short alkyl chains and increases for the ones with long alkyl chains was correctly captured. Further analysis revealed that the different trends are the results of the balance between fusion enthalpy and fusion entropy. For the ILs with short alkyl chains (ethyl and butyl groups), fusion entropy plays the dominant role so that [C4MIM][PF6], which has a larger fusion entropy due to its higher liquid phase entropy has the lower melting temperature. As for the ILs with long alkyl chains, due to the enhanced van der Waals interactions brought about by the long non-polar alkyl chains, enthalpy becomes the deciding factor and the melting points increase when the alkyl chain goes from C10 to C14. While the melting points for [C2MIM][PF6] and [C4MIM][PF6] were quantitatively predicted and the trends for the long chain ILs were captured correctly, the absolute melting points for [C10MIM][PF6], [C12MIM][PF6] and [C14MIM][PF6] were systematically overestimated in the simulations. Three possible reasons for the overestimation were studied but all ruled out. Further simulation or experimental studies are needed to explain the difference.

  18. New XDM-corrected potential energy surfaces for ArNO(X{sup 2}?): A comparison with CCSD(T) calculations and experiments

    SciTech Connect (OSTI)

    Warehime, Michael; Johnson, Erin R.; K?os, Jacek

    2015-01-14

    We report new potential energy surfaces for the ground state ArNO(X{sup 2}?) van der Waals system calculated using the unrestricted Hartree-Fock (UHF) method with the addition of the Becke-Roussel correlation functional and exchange-hole dipole moment dispersion correction (XDM). We compare UHFBR-XDM surfaces and those previously reported by Alexander from coupled cluster CCSD(T) calculations [J. Chem. Phys. 111, 7426 (1999)]. The bound states of ArNO have been investigated with these new UHFBR-XDM surfaces, including relative energy-level spacing, adiabatic bender states and wave functions, and spectroscopic data. These results have been found to be in good agreement with calculations based on the CCSD(T) PESs. These new PESs are used to investigate the inelastic scattering of NO(X) by Ar. Full close-coupling integral cross sections at collision energies of 442 cm{sup ?1}, 1774 cm{sup ?1} and differential cross sections at collision energy of 530 cm{sup ?1} were determined for transitions out of the lowest NO(X) rotational level (j = ? = 1/2,f). These cross sections are in good agreement with those calculated with CCSD(T) and accordingly in good agreement with the most recent initial and final state resolved experimental data. The UHFBR-XDM scheme yields high-quality potential surfaces with computational cost comparable to the Hartree-Fock method and our results may serve as a benchmark for application of this scheme to collisions between larger molecules.

  19. Adsorption of Supercritical CO2 in Aeroglass Studied by Small--Angle Neutron Scattering and Neutron Transmission Techniques

    SciTech Connect (OSTI)

    Melnichenko, Yuri B [ORNL; Wignall, George D [ORNL; Cole, David R [ORNL; Frielinghaus, H. [Forschungszentrum Julich, Julich, Germany

    2006-01-01

    Small-angle neutron scattering (SANS) has been used to study the adsorption behavior of supercritical carbon dioxide (CO{sub 2}) in porous Vycor glass and silica aerogels. Measurements were performed along two isotherms (T = 35 and 80 C) as a function of pressure (P) ranging from atmospheric up to 25 MPa, which corresponds to the bulk fluid densities ranging from {rho}CO{sub 2} - 0 to 0.9 g/cm{sup 3}. The intensity of scattering from CO{sub 2}-saturated Vycor porous glass can be described by a two-phase model which suggests that CO{sub 2} does not adsorb on the pore walls and fills the pore space uniformly. In CO{sub 2}-saturated aerogels an adsorbed phase is formed with a density substantially higher that of the bulk fluid, and neutron transmission data were used to monitor the excess adsorption at different pressures. The results indicate that adsorption of CO{sub 2} is significantly stronger in aerogels than in activated carbons, zeolites, and xerogels due to the extremely high porosity and optimum pore size of these materials. SANS data revealed the existence of a compressed adsorbed phase with the average density - 1.07 g/cm{sup 3}, close to the density corresponding to closely packed van der Waals volume of CO{sub 2}. A three-phase model [W. L. Wu, Polymer 23, 1907 (1982)] was used to estimate the volume fraction {phi}{sub 3} of the adsorbed phase as a function of the fluid density, and gave {phi}{sub 3} - 0.78 in the maximum adsorption regime around {rho}CO{sub 2} - 0.374 g/cm{sup 3}. The results presented in this work demonstrate the utility of SANS combined with the transmission measurements to study the adsorption of supercritical fluids in porous materials.

  20. Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces

    SciTech Connect (OSTI)

    Zhao, Jin; Feng, Min; Dougherty, Daniel B.; Sun, Hao; Petek, Hrvoje

    2014-10-28

    Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the intrinsic properties of the interacting systems define the electronic structure of their interface remains one of the most important problems in molecular electronics and nanotechnology that can be solved through a combination of surface science experimental techniques and theoretical modeling. In this article, we address this fundamental problem through experimental and computational studies of molecular electronic level alignment of thin films of C6F6 on noble metal surfaces. The unoccupied electronic structure of C6F6 is characterized with single molecule resolution using low-temperature scanning tunneling microscopy-based constant-current distance-voltage spectroscopy. The experiments are performed on several noble metal surfaces with different work functions and distinct surface-normal projected band structures. In parallel, the electronic structures of the quantum wells (QWs) formed by the lowest unoccupied molecular orbital state of the C6F6 monolayer and multilayer films and their alignment with respect to the vacuum level of the metallic substrates are calculated by solving the Schrdinger equation for a semiempirical one-dimensional (1D) potential of the combined system using input from density functional theory. Our analysis shows that the level alignment for C6F6 molecules bound through weak van der Waals interactions to noble metal surfaces is primarily defined by the image potential of metal, the electron affinity of the molecule, and the molecule surface distance. We expect the same factors to determine the interfacial electronic structure for a broad range of molecule/metal interfaces.

  1. Curvature and ionization-induced reversible hydrogen storage in metalized hexagonal B{sub 36}

    SciTech Connect (OSTI)

    Liu, Chun-Sheng Wang, Xiangfu; Yan, Xiaohong; Ye, Xiao-Juan; Zeng, Zhi

    2014-11-21

    The synthesis of quasiplanar boron clusters (B{sub 36}) with a central hexagonal hole provides the first experimental evidence that a single-atomic-layer borophene with hexagonal vacancies is potentially viable [Z. Piazza, H. Hu, W. Li, Y. Zhao, J. Li, and L. S. Wang, Nat. Commun. 5, 3113 (2014)]. However, owing to the hexagonal holes, tunning the electronic and physical properties of B{sub 36} through chemical modifications is not fully understood. Based on (van der Waals corrected-) density functional theory, we show that Li adsorbed on B{sub 36} and B{sub 36}{sup ?} clusters can serve as reversible hydrogen storage media. The present results indicate that the curvature and ionization of substrates can enhance the bond strength of Li due to the energetically favorable B 2p-Li 2p orbitals hybridization. Both the polarization mechanism and the orbital hybridization between H-s orbitals and Li-2s2p orbitals contribute to the adsorption of H{sub 2} molecules and the resulting adsorption energy lies between the physisorbed and chemisorbed states. Interestingly, the number of H{sub 2} in the hydrogen storage medium can be measured by the appearance of the negative differential resistance behavior at different bias voltage regions. Furthermore, the cluster-assembled hydrogen storage materials constructed by metalized B{sub 36} clusters do not cause a decrease in the number of adsorbed hydrogen molecules per Li. The system reported here is favorable for the reversible hydrogen adsorption/desorption at ambient conditions.

  2. Reactive force field study of Li/C systems for electrical energy storage

    SciTech Connect (OSTI)

    Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.; van Duin, Adri C.T.

    2015-04-02

    Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length, time-scales, and Li-ion concentrations. In this paper, we describe the development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon-based materials using atomistic simulations. We develop force field parameters for Li–C systems using van der Waals-corrected density functional theory (DFT). Grand canonical Monte Carlo simulations of Li intercalation in perfect graphite with this new force field not only give a voltage profile in good agreement with known experimental and DFT results but also capture the in-plane Li ordering and interlayer separations for stage I and II compounds. In defective graphite, the ratio of Li/C (i.e., the capacitance increases and voltage shifts) both in proportion to the concentration of vacancy defects and metallic lithium is observed to explain the lithium plating seen in recent experiments. We also demonstrate the robustness of the force field by simulating model carbon nanostructures (i.e., both 0D and 1D structures) that can be potentially used as battery electrode materials. Whereas a 0D defective onion-like carbon facilitates fast charging/discharging rates by surface Li adsorption, a 1D defect-free carbon nanorod requires a critical density of Li for intercalation to occur at the edges. Our force field approach opens the opportunity for studying energetics and kinetics of perfect and defective Li/C structures containing thousands of atoms as a function of intercalation. As a result, this is a key step toward modeling of realistic carbon materials for energy applications.

  3. Doping against the native propensity of MoS₂: Degenerate hole doping by cation substitution

    SciTech Connect (OSTI)

    Suh, Joonki; Park, Tae-Eon; Lin, Der-Yuh; Fu, Deyi; Park, Joonsuk; Jung, Hee Joon; Chen, Yabin; Ko, Changhyun; Jang, Chaun; Sun, Yinghui; Sinclair, Robert; Chang, Joonyeon; Tongay, Sefaattin; Wu, Junqiao

    2014-12-10

    Layered transition metal dichalcogenides (TMDs) draw much attention as the key semiconducting material for two-dimensional electrical, optoelectronic, and spintronic devices. For most of these applications, both n- and p-type materials are needed to form junctions and support bipolar carrier conduction. However, typically only one type of doping is stable for a particular TMD. For example, molybdenum disulfide (MoS₂) is natively an n-type presumably due to omnipresent electron-donating sulfur vacancies, and stable/controllable p-type doping has not been achieved. The lack of p-type doping hampers the development of charge-splitting p–n junctions of MoS₂, as well as limits carrier conduction to spin-degenerate conduction bands instead of the more interesting, spin-polarized valence bands. Traditionally, extrinsic p-type doping in TMDs has been approached with surface adsorption or intercalation of electron-accepting molecules. However, practically stable doping requires substitution of host atoms with dopants where the doping is secured by covalent bonding. In this work, we demonstrate stable p-type conduction in MoS₂ by substitutional niobium (Nb) doping, leading to a degenerate hole density of ~3 × 10¹⁹ cm⁻³. Structural and X-ray techniques reveal that the Nb atoms are indeed substitutionally incorporated into MoS₂ by replacing the Mo cations in the host lattice. van der Waals p–n homojunctions based on vertically stacked MoS₂ layers are fabricated, which enable gate-tunable current rectification. A wide range of microelectronic, optoelectronic, and spintronic devices can be envisioned from the demonstrated substitutional bipolar doping of MoS₂. From the miscibility of dopants with the host, it is also expected that the synthesis technique demonstrated here can be generally extended to other TMDs for doping against their native unipolar propensity.

  4. Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

    SciTech Connect (OSTI)

    Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.; Department of Chemistry, Howard Hughes Medical Institute, University of California San Diego, La Jolla, California 92093-0636

    2014-05-07

    The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute obstacles and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as buffers that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

  5. Particle Restabilization in Silica/PEG/Ethanol Suspensions: How Strongly do Polymers Need To Adsorb To Stabilize Against Aggregation?

    SciTech Connect (OSTI)

    Kim, So Youn; Zukoski, Charles F.

    2014-09-24

    We study the effects of increasing the concentration of a low molecular weight polyethylene glycol on the stability of 44 nm diameter silica nanoparticles suspended in ethanol. Polymer concentration, c{sub p}, is increased from zero to that characterizing the polymer melt. Particle stability is accessed through measurement of the particle second-virial coefficient, B{sub -2}, performed by light scattering and ultrasmall angle X-ray scattering (USAXS). The results show that at low polymer concentration, c{sub p} < 3 wt %, B{sub -2} values are positive, indicating repulsive interactions between particles. B{sub -2} decreases at intermediate concentrations (3 wt % < c{sub p} < 50 wt %), and particles aggregates are formed. At high concentrations (50 wt % < c{sub p}) B{sub -2} increases and stabilizes at a value expected for hard spheres with a diameter near 44 nm, indicating the particles are thermodynamically stable. At intermediate polymer concentrations, rates of aggregation are determined by measuring time-dependent changes in the suspension turbidity, revealing that aggregation is slowed by the necessity of the particles diffusing over a repulsive barrier in the pair potential. The magnitude of the barrier passes through a minimum at c{sub p} {approx} 12 wt % where it has a value of {approx}12kT. These results are understood in terms of a reduction of electrostatic repulsion and van der Waals attractions with increasing c{sub p}. Depletion attractions are found to play a minor role in particle stability. A model is presented suggesting displacement of weakly adsorbed polymer leads to slow aggregation at intermediate concentration, and we conclude that a general model of depletion restabilization may involve increased strength of polymer adsorption with increasing polymer concentration.

  6. Slide 1

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Integration of Solar Energy What Have We Learned Thomas Bialek, PhD PE Chief Engineer ... to 29% 10% to 19% < 10% 5 Modeling DER Integration 6 Modeling DER Integration 7 Modeling - ...

  7. Electricity Advisory Committee Meeting Presentations March 2016...

    Energy Savers [EERE]

    Technical Advisor, and Carl Imhoff, PNNL Panel: Valuation and Integration of DERs - Paul ... Parks and Carl Imhoff.pdf PDF icon DER Panel Introduction - Paul Centolella.pdf PDF ...

  8. Advancements in Distributed Generation Issues: Interconnection, Modeling, and Tariffs

    SciTech Connect (OSTI)

    Thomas, H.; Kroposki, B.; Basso, T.; Treanton, B. G.

    2007-01-01

    The California Energy Commission is cost-sharing research with the Department of Energy through the National Renewable Energy Laboratory to address distributed energy resources (DER) topics. These efforts include developing interconnection and power management technologies, modeling the impacts of interconnecting DER with an area electric power system, and evaluating possible modifications to rate policies and tariffs. As a result, a DER interconnection device has been developed and tested. A workshop reviewed the status and issues of advanced power electronic devices. Software simulations used validated models of distribution circuits that incorporated DER, and tests and measurements of actual circuits with and without DER systems are being conducted to validate these models. Current policies affecting DER were reviewed and rate making policies to support deployment of DER through public utility rates and policies were identified. These advancements are expected to support the continued and expanded use of DER systems.

  9. Before the House Science and Technology Subcommittee on Energy and Environment

    Broader source: Energy.gov [DOE]

    Subject: FutureGen Near-Zero Emission Power Plant By: Victor Der, Acting Assistant Secretary, Office of Fossil Energy

  10. SC e-journals by Publisher

    Office of Scientific and Technical Information (OSTI)

    ... Edition Annalen der Physik Bioelectromagnetics BioEssays Biometrical Journal Biopolymers Biotechnology & Bioengineering Biotechnology Progress Birth Defects Research Cancer ...

  11. Browse Societies by Language -- E-print Network Societies by...

    Office of Scientific and Technical Information (OSTI)

    ... Kernenergie nergie Nuclaire Suisse -- Schweizer Licht Gesellschaft Swiss Lighting Society (SLG) -- Schweizerische Akademie der Naturwissenschaften Acadmie suisse ...

  12. Assessment of Distributed Generation Potential in JapaneseBuildings

    SciTech Connect (OSTI)

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

    2005-05-25

    To meet growing energy demands, energy efficiency, renewable energy, and on-site generation coupled with effective utilization of exhaust heat will all be required. Additional benefit can be achieved by integrating these distributed technologies into distributed energy resource (DER) systems (or microgrids). This research investigates a method of choosing economically optimal DER, expanding on prior studies at the Berkeley Lab using the DER design optimization program, the Distributed Energy Resources Customer Adoption Model (DER-CAM). DER-CAM finds the optimal combination of installed equipment from available DER technologies, given prevailing utility tariffs, site electrical and thermal loads, and a menu of available equipment. It provides a global optimization, albeit idealized, that shows how the site energy loads can be served at minimum cost by selection and operation of on-site generation, heat recovery, and cooling. Five prototype Japanese commercial buildings are examined and DER-CAM applied to select the economically optimal DER system for each. The five building types are office, hospital, hotel, retail, and sports facility. Based on the optimization results, energy and emission reductions are evaluated. Furthermore, a Japan-U.S. comparison study of policy, technology, and utility tariffs relevant to DER installation is presented. Significant decreases in fuel consumption, carbon emissions, and energy costs were seen in the DER-CAM results. Savings were most noticeable in the sports facility (a very favourable CHP site), followed by the hospital, hotel, and office building.

  13. Hanford Sludge Simulant Selection for Soil Mechanics Property Measurement

    SciTech Connect (OSTI)

    Wells, Beric E.; Russell, Renee L.; Mahoney, Lenna A.; Brown, Garrett N.; Rinehart, Donald E.; Buchmiller, William C.; Golovich, Elizabeth C.; Crum, Jarrod V.

    2010-03-23

    The current System Plan for the Hanford Tank Farms uses relaxed buoyant displacement gas release event (BDGRE) controls for deep sludge (i.e., high level waste [HLW]) tanks, which allows the tank farms to use more storage space, i.e., increase the sediment depth, in some of the double-shell tanks (DSTs). The relaxed BDGRE controls are based on preliminary analysis of a gas release model from van Kessel and van Kesteren. Application of the van Kessel and van Kesteren model requires parametric information for the sediment, including the lateral earth pressure at rest and shear modulus. No lateral earth pressure at rest and shear modulus in situ measurements for Hanford sludge are currently available. The two chemical sludge simulants will be used in follow-on work to experimentally measure the van Kessel and van Kesteren model parameters, lateral earth pressure at rest, and shear modulus.

  14. Observations and simulations improve space weather models

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Observations improve space weather models Observations and simulations improve space weather models Researchers used data from the Van Allen Probes to improve a three-dimensional model created by Los Alamos scientists called DREAM3D. June 25, 2014 NASA's Van Allen Probes sample the Earth's magnetosphere. NASA's Van Allen Probes sample the Earth's magnetosphere. The work demonstrated that DREAM3D accurately simulated the behavior of a complex and dynamic event in the radiation belt that was

  15. Earth's Magnetosphere

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Mysterious electron stash found hidden among Van Allen belts March 1, 2013 Instruments detect never-before-seen phenomenon in Earth's Magnetosphere LOS ALAMOS, N.M., March 1, 2013-U.S. researchers, including a trio from Los Alamos National Laboratory, have witnessed the mysterious appearance of a relatively long-lived zone of high-energy electrons stored between Earth's Van Allen radiation belts. The surprising findings, discovered by NASA's Van Allen Probes (formerly known as the Radiation Belt

  16. Observations and simulations improve space weather models

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Observations improve space weather models Observations and simulations improve space weather models Researchers used data from the Van Allen Probes to improve a three-dimensional model created by Los Alamos scientists called DREAM3D. June 25, 2014 NASA's Van Allen Probes sample the Earth's magnetosphere. NASA's Van Allen Probes sample the Earth's magnetosphere. The work demonstrated that DREAM3D accurately simulated the behavior of a complex and dynamic event in the radiation belt that was

  17. The Global Positioning System constellation as a space weather monitor.

    Office of Scientific and Technical Information (OSTI)

    Comparison of electron measurements with Van Allen Probes data (Journal Article) | SciTech Connect Journal Article: The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data Citation Details In-Document Search Title: The Global Positioning System constellation as a space weather monitor. Comparison of electron measurements with Van Allen Probes data Energetic electron observations in Earth's radiation belts are

  18. Thermosensitive gating effect and selective gas adsorption in...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Thermosensitive gating effect and selective gas adsorption in a porous coordination nanocage Previous Next List Dan Zhao , Daqiang Yuan , Rajamani Krishna , Jasper M. van Baten and...

  19. Influence of Domain Wall Pinning on the Dynamic Behavior of Magnetic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    B. Van Waeyenberge (Ghent University, Belgium), K.W. Chou, H. Stoll, M. Curcic, G. Schutz (Max Planck Institute for Metals Research, Germany), T. Tyliszczak (ALS), G....

  20. Characterization of the Upper Arkansas Basin, Chaffee County...

    Open Energy Info (EERE)

    Chaffee County, Colorado Authors Batzle, M., Raynolds, B., Jakubowicz, H., Collins, G., van Wijk, K., Liberty, L. and et al. Organizations Colorado School of Mines, Boise...

  1. Project Overview: United Parcel Service's Second-Generation Hybrid...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Project Overview: United Parcel Service's Second-Generation Hybrid-Electric Delivery Vans Medium-duty commercial vehicles such as moving trucks, beverage-delivery trucks, and ...

  2. Microsoft Word - Document1

    National Nuclear Security Administration (NNSA)

    ... Trucks cover a wide range of vehicles, from lightly loaded vans and panel trucks to the most heavily loaded coal, timber, and gravel haulers. An individual truck's operational ...

  3. Tetraarylborate Polymer Networks as Single-Ion Conducting Solid...

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    Tetraarylborate Polymer Networks as Single-Ion Conducting Solid Electrolytes 2 Previous Next List Van Humbeck, Jeffrey F.; Aubrey, Michael L.; Alsbaiee, Alaaeddin; Ameloot, Rob;...

  4. Studies of an array of PbF2 Cherenkov crystals with large-area...

    Office of Scientific and Technical Information (OSTI)

    more ; Li, L. ; Mastroianni, S. ; Pauletta, G. ; Peterson, D. A. ; Poani, D. ; Smith, M. W. ; Sweigart, D. A. ; Tishchenko, V. ; Venanzoni, G. ; Van Wechel, T. D. ; Wall, ...

  5. Global and regional evolution of short-lived radiatively-active...

    Office of Scientific and Technical Information (OSTI)

    Authors: Lamarque, J.-F. ; Kyle, G. Page ; Meinshausen, Malte ; Riahi, Keywan ; Smith, Steven J. ; Van Vuuren, Detlef ; Conley, Andrew ; Vitt, Francis Publication Date: 2011-08-05 ...

  6. Metal Hydrides

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Metal Hydrides Theodore Motyka Savannah River National Laboratory Metal Hydride System Architect Jose-Miguel Pasini, & Bart van Hassel UTRC Claudio Corgnale & Bruce Hardy SRNL ...

  7. Green Power Marketing | Open Energy Information

    Open Energy Info (EERE)

    Green Power Marketing Jump to: navigation, search Gearbox installation at Xcel Energy's Ponnequin Wind Farm in Colorado. Photo from Jeroen van Dam, NREL 19257 Green power marketing...

  8. Ricardo Detroit Technical Center | Open Energy Information

    Open Energy Info (EERE)

    Ricardo Detroit Technical Center Jump to: navigation, search Name: Ricardo Detroit Technical Center Place: Van Buren Township, Michigan Zip: 48111-1641 Sector: Services Product:...

  9. SOWFA Super-Controller: A High Fidelity Tool for Evaluating Wind...

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    Energy Laboratory P. Gebraad and J. van Wingerden TU Delft To be presented at EWEA 2013 Vienna, Austria ... Next, a scenario was developed to simulate two turbines ...

  10. SAND2009-0686

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    ... 90264 David Laino Windward Engineering 8219 Glen Arbor Dr. ... & M University PO Box 248 Canyon, TX 79016 Cecelia M. ... MA 01944 Case P. van Dam Dept. of Mechanical & ...

  11. Glossary - U.S. Energy Information Administration (EIA)

    U.S. Energy Information Administration (EIA) Indexed Site

    ... Southern Appalachian Region: Consists of Alabama, and the Tennessee counties of: Bledsoe, Coffee, Franklin, Grundy, Hamilton, Marion, Rhea, Sequatchie, Van Buren, Warren, and ...

  12. Research Highlight

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    Journal Reference: Street LE, GR Shaver, EB Rastetter, MT van Wijk, BA Kaye, and M Williams. 2012. "Incident radiation and the allocation of nitrogen within Arctic plant...

  13. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... ; van Overbeek, Megan ; Donigian, Jill R. ; Baciu, Paul ; de Lange, Titia ; Lei, Ming ... Jin ; Zhou, Yuanzhe ; Li, Song ; Chen, Juan ; Brunzelle, Joseph S ; Zeng, Zhixiong ; ...

  14. A simplified procedure for estimation of mixture permeances from...

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    simplified procedure for estimation of mixture permeances from unary permeation data Previous Next List Rajamani Krishna, Jasper M. van Baten, J. Membr. Sci., 367, 204-210 (2011)...

  15. Entropy-based separation of linear chain molecules by exploiting...

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    Entropy-based separation of linear chain molecules by exploiting differences in the saturation capacities in cage-type zeolites Previous Next List Rajamani Krishna, Jasper M. van...

  16. Niobrara County, Wyoming: Energy Resources | Open Energy Information

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    Climate Zone Number 6 Climate Zone Subtype B. Places in Niobrara County, Wyoming Lance Creek, Wyoming Lusk, Wyoming Manville, Wyoming Van Tassell, Wyoming Retrieved from...

  17. A U-Th Calcite Isochron Age From An Active Geothermal Field In...

    Open Energy Info (EERE)

    more detailed studies of the evolution of the New Zealand geothermal systems. Authors Stephen Grimes, David Rickard, Chris Hawkesworth, Peter van Calsteren and Patrick Browne...

  18. Workplace Charging Program and Initiatives

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    and charging infrastructure * Plug-in hybrid and battery electric vehicles * ... include trucks, buses, vans, passenger cars, low- speed vehicles and off-road ...

  19. Participants

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    & Simulation David Goodwin DOE ASCR NERSC Program Manager Sudip Dosanjh NERSC NERSC Director Richard Gerber NERSC ... Catalyst; laser-plasma interactions James W. Van Dam DOE ...

  20. Pre-decisional - For Discussion Purposes Only

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    on the phone: Larry Blaufus (Clark) Van Ashton (Idaho) Brian Fawcett (Clatskanie) Jim Russell (Tacoma) Kathy Moore (Umatilla) John Walkowiak (Tacoma) Peter Meyer (Tacoma) Linda...

  1. NERSC-ScienceHighlightSlidesJune2011.pptx

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    explained the cause of LED droop; this may lead to less-expensive higher efficiency LED lighting. (Kioupakis Van de Walle, UC SB) Fusion Energy Magnetic reconnection simulations ...

  2. Characterization of the Upper Arkansas Basin, Chafee County,...

    Open Energy Info (EERE)

    County, Colorado Authors Batzle, M., Li, Y., Krahenbuhl, R., van Wijk, K., Liberty and L. Organization Colorado School of Mines and Boise State University Published Colorado...

  3. Characterization of the upper Arkansas Basin, Chaffee County...

    Open Energy Info (EERE)

    M., Krahenbuhl, R., Revel, A., Jakubowicz, H., Wood, S., van Wijk, K., Liberty and L. Organizations Colorado School of Mines, Boise State University and and Imperial...

  4. Staff | U.S. DOE Office of Science (SC)

    Office of Science (SC) Website

    and Detector R&D Ms. Van Nguyen Program Manager Facility Coordination; Metrics; Assessment Dr. Tof Carim * Program Manager NSRCs Construction Dr. Phil Kraushaar Program...

  5. ALSNews Vol. 294

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    to thank our outgoing members for their service and their involvement: Elke Arenholz, Tony van Buuren (past chair), Alessandra Lanzara, and Simon Morton. Simon, however, will...

  6. Workgroup 4: Flexibility Mechanisms Name Affiliation Co-Chairs

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    Light Participants Don Newton Flathead Van Ashton Idaho Falls Power Margaret Ryan PNGC Bo Downen PPC Brian Fawcett Clatskanie PUD John Wolkowiak Tacoma Jim Russell, Tacoma Steve...

  7. Clean Cities' Guide to Alternative Fuel and Advanced Medium- and Heavy-Duty Vehicles (Brochure)

    SciTech Connect (OSTI)

    Not Available

    2010-09-01

    Guide describes the alternative fuel and advanced medium- and heavy-duty vehicles available on the market, including buses, vans, refuse haulers, and more.

  8. Photovoltaics for Residential Buildings Webinar | Department...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Watch a recording of National Renewable Energy Laboratory (NREL) Senior Engineer Otto VanGeet's Jan. 25, 2011, presentation about using solar photovoltaic (PV) systems to provide ...

  9. Cuttings Analysis At U.S. West Region (Laney, 2005) | Open Energy...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  10. Isotopic Analysis At U.S. West Region (Laney, 2005) | Open Energy...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  11. Compound and Elemental Analysis At U.S. West Region (Laney, 2005...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  12. Fluid Inclusion Analysis At U.S. West Region (Laney, 2005) |...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  13. Geothermal Literature Review At U.S. West Region (Laney, 2005...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  14. Data Acquisition-Manipulation At U.S. West Region (Laney, 2005...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  15. New light-harvesting roles of hot and forbidden carotenoid states...

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    photosynthetic constructs Authors: Kloz, M., Pillai, S., Kodis, G., Gust, D., Moore, T. A., Moore, A. L., van Grondelle, R., and Kennis, J. T. M. Title: New...

  16. Modeling-Computer Simulations At U.S. West Region (Laney, 2005...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  17. Core Analysis At U.S. West Region (Laney, 2005) | Open Energy...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  18. Field Mapping At U.S. West Region (Laney, 2005) | Open Energy...

    Open Energy Info (EERE)

    Hydrothermal Systems in the Basin and Range and Cordilleran United States, Moore, Nash, Nemcok, Lutz, Norton, Kaspereit, Berard, van de Putte, Johnson and Deymonaz....

  19. Fleet Management | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Property Fleet Management Fleet Management Fleet management includes commercial and agency owned motor vehicles such as cars, vans, trucks, and buses. Fleet (vehicle) management ...

  20. Directory

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    5Kevin Vandenwymelenberg.pptx Energy Efficiency @ UI IDL February 2, 2011 @ CAES Idaho Research Symposium Kevin Van Den Wymelenber... (Properties) 2712 8:57 AM 2712...

  1. FOIA1001S FOIA Requests by Fiscal Year

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    Letter BPA Documents 2012-00479 Topic: I-5 Reinforcement Project - listening meeting agenda, notes, presentations Requester: Richard van Dijk Comments: Ex 6. CLOSED. Date...

  2. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... ; Kenner, Lillian R. ; Warkentin, Matthew ; Woldeyes, Rahel A. ; Hopkins, Jesse B. ; Thompson, Michael C. ; Brewster, Aaron S. ; Van Benschoten, Andrew H. ; Baxter, Elizabeth L. ; ...

  3. Electricity Advisory Committee

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Thomas Cornell University Vickie Van Zandt Bonneville Power Administration Bruce Walker National Grid Jonathan Weisgall MidAmerican Energy Malcolm Woolf Maryland Energy ...

  4. Faces of the Recovery Act: 1366 Technologies

    Broader source: Energy.gov [DOE]

    LEXINGTON, MA - At 1366 Technologies, Ely Sachs and Frank van Mierlo are using ARPA-E Recovery Act funding to dramatically reduce the costs of solar panel production.

  5. Jeffrey Long | Center for Gas SeparationsRelevant to Clean Energy...

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    ...s.chemmater.5b03219 Van Humbeck, Jeffrey F.; Aubrey, Michael L.; Alsbaiee, Alaaeddin; Ameloot, Rob; Coates, Geoffrey W.... Bess; Dzubak, Allison L; Poloni, Roberta; ...

  6. Pre-decisional - For Discussion Purposes Only Energy Efficiency...

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    NWEC Van Ashton, Idaho Falls, phone Larry Blaufus, Clark Public Utilities, phone Kathy Grey, EWEB, phone Robert Salberg, Cowlitz PUD, phone Ron Mitchell, Benton REA, phone Sandra...

  7. IPCC Special Report on Emissions Scenarios

    Office of Scientific and Technical Information (OSTI)

    Hans-Holger Rogner, Alexei Sankovski, Michael Schlesinger, Priyadarshi Shukla, Steven Smith, Robert Swart, Sascha van Rooijen, Nadejda Victor, Zhou Dadi Edited by:Nebojsa...

  8. Stanford Synchrotron Radiation Lightsource December 2008

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    RF Sebek, J. Facilities Bayugo, A. Protection Systems Horton, M. Engineering Physicists Rabedeau, T. Beam Line Electronics Rafael, F. End Station Eng. & Development Van Campen, D....

  9. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... and across communities. less February 2012 What do near-term observations tell us ... Nebojsa ; Riahi, Keywan ; van Ruijven, Bas ; Swart, Robert ; et al Long-term scenarios ...

  10. SAND2008-1782

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    Design and Analysis of Flatback Airfoil Wind Tunnel Experiment C.P. "Case" van Dam, Edward A. Mayda, and David D. Chao Department of Mechanical and Aeronautical ...

  11. SAND2008-1688

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    of Rotating Two-Bladed Flatback Wind Turbine Rotor David D. Chao and C. P. "Case" van Dam Department of Mechanical and Aeronautical Engineering University of California One ...

  12. SAND2008-1781

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    Printed March 2008 Trailing Edge Modifications for Flatback Airfoils C.P. "Case" van Dam, and Daniel L. Kahn Department of Mechanical and Aeronautical Engineering University of ...

  13. Microsoft Word - FEDSM2007-37604 2-Column Final2.doc

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sandia National Laboratories Albuquerque, New Mexico 87185-1124, USA C.P. "Case" van Dam Raymond Chow Jonathon P. Baker Department of Mechanical and Aeronautical Engineering ...

  14. Active Load Control Techniques for Wind Turbines

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    Active Load Control Techniques for Wind Turbines Scott J. Johnson and C. P. "Case" van Dam Department of Mechanical and Aeronautical Engineering University of California One ...

  15. Structural Testing of 9 m Carbon Fiber Wind Turbine Research...

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    Joshua Paquette Sandia National Laboratories Scott Hughes and Jeroen van Dam National Renewable Energy Laboratory Jay Johnson Georgia Institute of Technology 46th AIAA Aerospace ...

  16. BPA-2011-01633-FOIA Request

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    FOIA request: DATE: 9 ***x*** DUE DATE: 9a- Name: Richard Dijk van y Organization: Another Way BPA t OG Address: Phone: 3 -JD- 01 No FAX number...

  17. BPA-2011-01733-FOIA Request

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    The following is a New FOIA request: *** Name: Richard van Dijk Organization: Another Way BPA Address: Phone: No FAX number provided Email: Description...

  18. BPA-2011-01630-FOIA Request

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    The following is a New FOIA request: *** Name: Richard van Dijk Organization: Another Way BPA Address: Phone:: No FAX number provided Email:...

  19. BPA-2012-00236-FOIA Request

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    To: FOIA Subject: FOLA Request The following is a New FOIA request: Name: Richard van Dijk Organization: Another Way BPA Address: Phone: No FAX number provided Email: Description...

  20. BPA-2011-00369-FOIA Request

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    The following is a New FOIA request: ***s* Name: Richard van Dijk Organization: Another Way BPA Address: P.O. Box 820152 Vancouver, WA 98682 Phone:...

  1. BPA-2011-01634-FOIA Request

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    is a New FOIA request: ****** DUE DATE: Name: Richard van Dijk Organization: Another Way BPA LOG Address: - W( + O6 Phone: No FAX number provided...

  2. BPA-2011-01732-FOIA Request

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    The following is a New FOIA request: *** *** Name: Richard van Dijk Organization: Another Way BPA Address: Phone: No FAX number provided Email: RECEIVED BY...

  3. BPA-2011-01780-FOIA Request

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    The following is a New FOIA request: *** *** Name: Richard van Dijk Organization: Another Way BPA Address: Phone: No FAX number provided Email: Description...

  4. BPA-2011-01635-FOIA Request

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    The following is a New FOIA request: *** Name: Richard van Dijk Organization: Another Way BPA Address: Phone: No FAX number provided Email: RfXEtvED BY...

  5. BPA-2011-02052-FOIA Request

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    The following is a New FOIA request: *** Name: Richard van Dijk Organization: AnotherwayBPA Address: Phone: No FAX number provided Email: Description...

  6. Plasma Screen Floating Mount - Energy Innovation Portal

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    The floating mount also provides added protection to equipment investment during transit or for shipping. SRNL integrated this technology for use in a mobile laboratory van....

  7. Unknown

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    MATERIAL* J. A. Van Den Avyle, Mechanical Metallurgy Division H. J. Sutherland, Wind Energy Research Division Sandia National Laboratories Albuquerque, New Mexico ABSTRACT The...

  8. Electricity Advisory Committee

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Commonwealth Edison Joseph Kelliher NextEra Energy, Inc. ... System Operator, Inc. M. Granger Morgan Carnegie ... Tennessee Valley Authority Gordon van Welie Independent ...

  9. Grant County, Indiana: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    Indiana Fairmount, Indiana Fowlerton, Indiana Gas City, Indiana Jonesboro, Indiana Marion, Indiana Matthews, Indiana Swayzee, Indiana Sweetser, Indiana Upland, Indiana Van...

  10. A Shared Docking Motif in TRF1 and TRF2 Used for Differential...

    Office of Scientific and Technical Information (OSTI)

    Authors: Chen, Yong ; Yang, Yuting ; van Overbeek, Megan ; Donigian, Jill R. ; Baciu, Paul ; de Lange, Titia ; Lei, Ming 1 ; Rockefeller) 2 + Show Author Affiliations ...

  11. Radiative Forcing of Climate Change (Book) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    T. L. ; Schumann, U. ; Schwartz, Stephen E. ; Schwartzkopf, M. D. ; Shine, K. P. ; Smith, Steven J. ; Stevenson, D. S. ; Stordal, F. ; Tegen, I. ; van Dorland, R. ; Zhang, Y. ; ...

  12. Special Report on Emissions Scenarios : a special report of Working...

    Office of Scientific and Technical Information (OSTI)

    Hans-Holger more ; Sankovski, Alexei ; Schlesinger, Michael ; Shukla, Priyadarshi ; Smith, Steven J. ; Swart, Robert ; van Rooijen, Sascha ; Victor, Nadejda ; Dadi, Zhou less ...

  13. Temperature increase of 21st century mitigation scenarios (Journal...

    Office of Scientific and Technical Information (OSTI)

    Authors: Van Vuuren, Detlef ; Meinshausen, Malte ; Plattner, Gian-Kasper ; Joos, Fortunat ; Strassmann, Kuno M. ; Smith, Steven J. ; Wigley, T. M. ; Raper, S. ; Riahi, Keywan ; De ...

  14. Carbon Capture Turned Upside Down: High-Temperature Adsorption...

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    Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) Previous Next List Joos, Lennart; Lejaeghere, Kurt; Huck, Johanna M.; Van...

  15. TITLE AUTHORS SUBJECT SUBJECT RELATED DESCRIPTION PUBLISHER AVAILABILI...

    Office of Scientific and Technical Information (OSTI)

    LAP Van Wychen S Laurens L M L BIOMASS FUELS BASIC BIOLOGICAL SCIENCES BIOMASS ALGAE LABORATORY ANALYTICAL PROCEDURES LAPS TOTAL LIPIDS FATTY ACID METHYL ESTERS FAME...

  16. Definition of a Zero Net Energy Community | Open Energy Information

    Open Energy Info (EERE)

    Energy Laboratory Partner Nancy Carlisle, Otto Van Geet, Shanti Pless Focus Area Energy Efficiency, Buildings, People and Policy Phase Determine Baseline, Evaluate Options...

  17. Visteon | Open Energy Information

    Open Energy Info (EERE)

    Year 2009 Link to project description http:www.nrel.govfeatures20090424coolcars.html Visteon is a company located in Van Buren Township, MI. References "Visteon"...

  18. The Department of Energy Announces New Membership for the Electricity...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    ... Mike Weedall Vice President, Energy Efficiency Bonneville Power Administration Gordon van Welie President and Chief Executive Officer ISO New England, Inc. Brian Wynne President ...

  19. How ATP3 is Addressing the Challenges of Scale-up in Algae Technology...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Cal Poly Tryg Lundquist Braden Crowe Eric Nicolai Commercial Algae Management Albert Vitale Robert Vitale Georgia Tech Yongsheng Chen Steven Van Ginkel Thomas Igou Zixuan Hu ASU...

  20. Coherent (pi)0 Photoproduction on the Deuteron up to 4 GeV. ...

    Office of Scientific and Technical Information (OSTI)

    Liguang ; Terburg, Bart ; Westrum, D.van ; Vulcan, William ; Williamson, Steven ; Witkowski, Michael ; Wood, Stephen ; Yan, Chen ; Zeidman, Benjamin less Publication Date: ...