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  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. 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 ... CHEMISTRY; ADSORPTION; CRYSTAL LATTICES; GOLD; HYDROCARBONS; INTERACTIONS; MOLECULES; ...

  3. DOE - Office of Legacy Management -- Purdue University Van Der Graaf

    Office of Legacy Management (LM)

    Laboratory - IN 02 Purdue University Van Der Graaf Laboratory - IN 02 FUSRAP Considered Sites Site: PURDUE UNIVERSITY VAN DER GRAAF LABORATORY (IN.02) Eliminated from further consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Lafayette , Indiana IN.02-1 Evaluation Year: 1987 IN.02-3 Site Operations: Conducted research and development operations involving small quantities of radioactive material. IN.02-3 Site Disposition: Eliminated - NRC licensed -

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

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

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

    Functionals | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Phys. Chem. A 116 (20), 4957 (2012) DOI: 10.1021/jp302190v Abstract Image Abstract We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO2 within two distinct

  10. 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.

  11. 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...

  12. 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...

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

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

    SciTech Connect (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}.

  4. 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

  5. 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 ...

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

    Office of Scientific and Technical Information (OSTI)

    Have feedback or suggestions for a way to improve these results? Save Share this Record Citation Formats MLA APA Chicago Bibtex Export Metadata Endnote Excel CSV XML Send to ...

  7. Jack VanKuiken | Argonne National Laboratory

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

    Systems Engineer Jack VanKuiken E-mail jvankuiken

  8. Julie Crenshaw Van Fleet

    Office of Environmental Management (EM)

    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

  9. Victor Der | Department of Energy

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

    Victor 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

  10. 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...

  11. Picture of the Week: Bulging Van Allen Belts

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

    Bulging Van Allen Belts February 25, 2016 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

  12. Heidi VanGenderen | Department of Energy

    Office of Environmental Management (EM)

    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

  13. vanDuin_ReaxFF

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

    Voltage profile for Li- graphite system obtained by ReaxFF. (b) Li ordering in stage I LiC 6 compounds . FIRST Center Research Perspective: ReaxFF Reactive Force Field Development and Applications. Muralikrishna Raju, Alireza Ostadhossein and Adri van Duin The Pennsylvania State University Jennifer Achtyl and Franz Geiger Northwestern University Panchapakesan Ganesh and Paul Kent Oak Ridge National Laboratory Research Summary: The ReaxFF method enables large-scale (>> 1000 atoms) dynamics

  14. Van Andel Research Institute, Los

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

    Andel Research Institute, 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 tool to better study one of the deadliest types of lung cancer. A multidisciplinary team, led by Jeffrey MacKeigan, Ph.D., associate professor at Van Andel Research Institute (VARI), in collaboration with William Hlavacek, Ph.D., of Los Alamos National Laboratory, is designing a mathematical model

  15. 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

  16. Rienk van Grondelle | Photosynthetic Antenna Research Center

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

    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...

  17. 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

  18. 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.

  19. 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.

  20. 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...

  1. 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

  2. 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

  3. 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

  4. 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...

  5. 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...

  6. 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...

  7. 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:...

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

    Office of Scientific and Technical Information (OSTI)

    Title: Extending vanLeer's Algorithm to Multiple Dimensions. Abstract not provided. Authors: Mosso, Stewart John ; Voth, Thomas Eugene ; Drake, Richard R. Publication Date: ...

  9. 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.

  10. April VanCamp Gil | Department of Energy

    Energy Savers [EERE]

    April VanCamp Gil About Us April VanCamp Gil Team Leader, Environmental 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

  11. 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...

  12. 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...

  13. 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...

  14. 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,

  15. 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

  16. 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

  17. 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

  18. 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:

  19. 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

  20. 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)

  1. 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.

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

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

    SuperShuttle purchased the 10 compressed natural gas (CNG) vans to transport passengers ... Five of the 10 new vans are dedicated fuel vehicles, which means they run only on CNG. The ...

  3. 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

  4. 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

  5. 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 ...

  6. 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

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

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

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

  8. 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

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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 EPRIs 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 DERs 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 operators 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.

  15. 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.

  16. 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.

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

    Broader source: Energy.gov [DOE]

    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...

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

    Office of Science (SC) Website

    Germantown Building U.S. Department of Energy 1000 Independence Avenue, SW Washington, D.C. 20585-1290 E-Mail: Van.Nguyen@science.doe.gov Phone: (301) 903-3976 Fax: (301) 903-1690...

  19. 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

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

    Energy Savers [EERE]

    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

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

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

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

  2. Jeffrey Van Humbeck | Center for Gas SeparationsRelevant to Clean Energy

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

    Technologies | Blandine Jerome Jeffrey Van Humbeck Previous Next List Jeffrey Van Humbeck Formerly: Postdoctoral Fellow, Department of Chemistry, University of California, Berkeley Presently: Assistant Professor, MIT 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 many of the desirable features of their conceptual predecessors-metal-organic frameworks (MOFs)-such

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

    Office of Legacy Management (LM)

    Manufacturing - OH 40 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 FUSRAP Designated Name: Not Designated Alternate Name: None Location: Cincinnati , Ohio OH.40-1 Evaluation Year: 1994 OH.40-2 OH.40-3 Site Operations: Punched washers from uranium metal slabs in the mid-1950s. OH.40-1 Site Disposition: Eliminated - Potential for contamination remote based on

  4. 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.

  5. Data Assimilation J. S. Van Baelen(a) National Center for Atmospheric Research(b)

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

    S. Van Baelen(a) National Center for Atmospheric Research(b) Boulder, CO 80307-3000 Introduction of wind profilers to provide accurate estimates of the momentum and heat fluxes might be their most important contribution yet to the field of atmospheric dynamic studies, especially when those measurements can be ingested into circulation models. In particular, flux measurements in the planetary boundary layer can provide critically needed information on the pel turbulent structures and their effect

  6. 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

  7. 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.

  8. 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.

  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. 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)

  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

    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 (~30500 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).

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  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. 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

  6. 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) Troms 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 Troms 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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. [National High Magnetic Field Laboratory, Los Alamos, NM (United States). Pulsed Field Facility; Kycia, S.W.; Harmon, B.N.; Canfield, P.C.; Goldman, A.I. [Iowa State Univ., Ames, IA (United States). Ames Lab.; Rabson, D.A.; Thompson, J.D.; Mueller, F.M. [Los Alamos National Lab., NM (United States)

    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.

  15. 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.

  16. 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

  17. 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 ...

  18. Abe Van Luik

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

    doctorate from Utah State University. His dissertation involved studying and modeling the solubility of heavy metals in the brines of Utah's Great Salt Lake: evaporate chemistry...

  19. Bruno Van Wonterghem

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

    FAQs Visit Us Science Stockpile Stewardship National Security National Competitiveness Fusion and Ignition Experiments Fast Ignition Energy for the Future How to Make a Star How...

  20. 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.

  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. Microsoft Word - FY15 Project Report Quick Hit - LDRD-2015-00071...

    Office of Scientific and Technical Information (OSTI)

    H. 1994. In situ speciation measurements of trace components in natural waters using thin-film gels. Nature 367: 546-548. 2. Van der Veeken, P.L.R., Van Leeuwen, H.P., 2010....

  3. 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...

  4. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

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

  5. 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...

  6. 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.

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

    SciTech Connect (OSTI)

    Momber, Ilan; Gomez, Toms; 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.

  8. 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

  9. 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.

  10. 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...

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    H. ; Norman, M.R. August 2012 Materials Design and Discovery: Catalysis and Energy ... Collective many-body van der Waals interactions in molecular systems DeStasio, Jr., R.A. ; ...

  12. 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...

  13. 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. ;...

  14. Revised Manuscript

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

    I.I. Zalyubovskii and V.E. Storizhko, Izv. Akad. Nauk SSSR Ser. Fiz. 43 (1979) 2189; Bull. Acad. Sci. USSR Phys. Ser. 43 (1979) 144 1979VA08 K. van der Borg, R.J. de...

  15. 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,...

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

    Energy Savers [EERE]

    the Agency's next Executive Director. Ms. Van der Hoeven will succeed Nobuo Tanaka of Japan effective September 1, 2011. The United States thanks Mr. Tanaka for his service and...

  17. 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...

  18. VanDoc_135908_1

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

    Roadmap Supports Presidential Initiatives * Clear Skies - Meets existing & emerging SO 2 , NO x , Hg regulations * Clean Coal Power - Provides emerging near-zero emission ...

  19. 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;...

  20. 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...

  1. 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.

  2. Brie Van Cleve | Department of Energy

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

    Wind and Water Power Technologies Office Most Recent Pennsylvania State University Wins Big In Las Vegas: Energy Department Crowns Collegiate Wind Competition Champion May...

  3. 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.

  4. 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.

  5. Browse by Discipline -- E-print Network Subject Pathways: Computer

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

    Technologies and Information Sciences -- Energy, science, and technology for the research community -- hosted by the Office of Scientific and Technical Information, U.S. Department of Energy Computer Technologies and Information Sciences Go to Research Groups Preprints Provided by Individual Scientists: A B C D E F G H I J K L M N O P Q R S T U V W X Y Z Aalst, W.M.P.van der (W.M.P.van der Aalst) - Wiskunde en Informatica, Technische Universiteit Eindhoven Aamodt, Agnar (Agnar Aamodt) -

  6. 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,...

  7. 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.

  8. Turbine-Generator-Uprate-Analyses_VanWinkle.pdf

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

  9. 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...

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

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

    brushless, permanent magnet motor (26-kW continuous power, 44-kW peak power) and lithium-ion batteries that provide 340 VDC and 1.8 kWh of energy storage. UPS is satisfied...

  11. 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...

  12. 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...

  13. 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...

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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 bonded atomic clusters, the laser pulse energy can be absorbed very efficiently. This allows the laser to produce plasma with ion temperature higher than a few keV. When an energetic deuterium ion collides with another deuterium ion, a nuclear fusion reaction can occur, generating a 2.45 MeV neutron. By shooting

  20. 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

  1. 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

  2. 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:

  3. 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.

  4. 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

  5. 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;

  6. Microsoft PowerPoint - Sumpter_Nanoscale_2014.pptx

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

    Polymorphism is widely encountered in organic solids due to the relatively weak intermolecular interactions (van der Waals type). In this work, we demonstrate that the specific intermolecular interactions between the solvent and aggregated clusters in the initial stage of crystallization can cause a remarkable polymorphism during the solution crystallization of TES ADT. This control over polymorphism is important because crystalline packings/polymorphs of TES ADT when processed at room

  7. 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

  8. 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

  9. 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.

  10. 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.

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

    SciTech Connect (OSTI)

    Zimmerman, R.W.; Bodvarsson, G.S. [Lawrence Berkeley Lab., CA (United States)

    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.

  12. 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.

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

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

    Operation of the Potomac River Generating Station in Alexandria, Virginia, November 2006 ... Comments on the District of Columbia Public Service Commission, Docket No. ...

  14. 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 ...

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

    National Nuclear Security Administration (NNSA)

    M439 Attachment 1 Page 1 of 5 Part III - Section J Appendix G List of Applicable Directives and NNSA Policy Letters In addition to the list of applicable directives referenced below, the contractor shall also comply with supplementary directives (e.g., manuals), which are invoked by a Contractor Requirements Document (CRD) attached to a directive referenced below. This List excludes directives that have been granted an exemption from the CRD in whole or in part. For those Directives whereby the

  16. Microsoft Word - Sec 136 TSD final.doc

    Broader source: Energy.gov (indexed) [DOE]

    Van Passenger Van < 8500 lbs Minivan Minivan < 8500 lbs Cargo Van Cargo Van < 8500 lbs Sports Utility Sport Utility Vehicle < 8500 lbs Special Purpose Not Used *For cars...

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. Microsoft PowerPoint - Belianinov_2015_UserProjectHighlight_NanoLett_revised

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

    properties of bulk and cleaved 2-D flakes of copper indium thiophosphate, CuInP 2 S 6 (CITP), as well as probe size effects and limits of ferroelectric phase stability, were measured for the first time by ambient and Ultra High Vacuum Scanning Probe Microscopy. The existence of stable polarization in a van-der-Waals crystal points toward ultimate scaling of polar materials, quasi-2D and single-layer materials with advanced and non-linear dielectric properties which could be essential for

  8. 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.

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

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

    9 PUBLICATIONS Links to individual papers are provided when available online. These links will take you to other web sites and will open in a new window. Subscription may be required to access online publications. Alonzo, J.; Mays, J. W.; Kilbey II, S. M., "Forces of Interaction Between Surfaces Bearing Looped Polymer Brushes 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,

  10. Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks |

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

    Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks Previous Next List R. Poloni, B. Smit, and J. B. Neaton, J. Am. Chem. Soc. 134 (15), 6714 (2012) DOI: 10.1021/ja2118943 Abstract Image Abstract: Using density functional theory with a van der Waals-corrected functional, we elucidate how CO2 binds to a novel "BTT-type" metal-organic framework (MOF) featuring open metal centers. We

  11. NREL: Photovoltaics Research - Craig L. Perkins, Ph.D.

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

    Craig L. Perkins, Ph.D. Scientist V Photo of Craig Perkins craig.perkins@nrel.gov Joining NREL in 2000, Dr. Perkins currently is a senior scientist in the laboratory's Interfacial and Surface Science group, where he works with photovoltaic and energy materials. He received a Bachelor of Science in Chemistry from the University of Florida in 1990, going on to study gas-phase chemistry of van der Waals molecules at the University of Central Florida. He switched gears to the solid state in 1992,

  12. 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

  13. 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.

  14. 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.

  15. 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

  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.; 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.

  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. 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

  19. 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.

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

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

    part of its commitment to reducing fuel use and emissions, the United Parcel Service (UPS) operates more than 2,500 natural gas, propane, electric, and hybrid-electric vehicles worldwide. The company uses these advanced vehicles as a "rolling laboratory" to learn how such technologies can best serve its large delivery fleet. The U.S. Department of Energy's National Renewable Energy Laboratory (NREL) has a long history of helping UPS determine the impact of hybrid technology on fuel

  1. Vehicle Technologies Office Merit Review 2015: Overview of VTO Analysis

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

    Program | Department of Energy van999

  2. Vehicle Technologies Office Merit Review 2015: Overview of VTO Analysis

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

    Program | Department of Energy van000

  3. 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.

  4. 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.

  5. (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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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).

  1. 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

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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)

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Taking Oil & Gas Pumping to a New Level | GE Global Research

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

    New Pumping Technology for Unconventional Oil and Gas Wells Jeremy Van Dam 2014.04.16 ... A photo of Jeremy Van Dam. About the Author Jeremy Van Dam Senior Mechanical Engineer ...

  15. 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

  16. 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 ...

  17. Electricity Advisory Committee Meeting Presentations March 2015...

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

    David Wade, EPB Chattanooga Craig Miller, NRECA Vickie VanZandt, VanZandt Electric ... Chattanooga PDF icon Panel Presentation - Craig Miller, NRECA PDF icon Panel Presentation ...

  18. Comparison of Different Load Road Implementation Strategies on...

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

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

  19. [Article 1 of 7: Motivates and Includes the Consumer

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

    ... voltages, and in AC and DC networks and micro-grids. 4. DER will be aggregated. ... DER operation. 2. Smart sensors and controls are needed for integrating DER into the grid. ...

  20. 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.

  1. 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.

  2. SAMPLE - CRM4 Performance and Scalability Assessment of Customer...

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

    ......... 33 8.2 DER Minimal ......settlement in the ERCOT markets: 1) DER Minimal, which would be settled at Load Zone ...

  3. 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

  4. 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}.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. 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

  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. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. An NMR (Nuclear Magnetic Resonance) Investigation of the Chemical Association and Molecular Dynamics in Asphalt Ridge Tar Sand Ore and Bitumen

    DOE R&D Accomplishments [OSTI]

    Netzel, D. A.; Coover, P. T.

    1987-09-01

    Preliminary studies on tar sand bitumen given in this report have shown that the reassociation of tar sand bitumen to its original molecular configuration after thermal stressing is a first-order process requiring nearly a week to establish equilibrium. Studies were also conducted on the dissolution of tar sand bitumen in solvents of varying polarity. At a high-weight fraction of solute to solvent the apparent molecular weight of the bitumen molecules was greater than that of the original bitumen when dissolved in chloroform-d{sub 1} and benzene-d{sub 6}. This increase in the apparent molecular weight may be due to micellar formation or a weak solute-solvent molecular complex. Upon further dilution with any of the solvents studied, the apparent molecular weight of the tar sand bitumen decreased because of reduced van der Waals forces of interaction and/or hydrogen bonding. To define the exact nature of the interactions, it will be necessary to have viscosity measurements of the solutions.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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., ...

  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. 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...

  13. 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...

  14. 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...

  15. 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...

  16. 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...

  17. 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...

  18. 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...

  19. 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...

  20. 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...

  1. 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...

  2. 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...

  3. 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...

  4. 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...

  5. 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...

  6. 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...

  7. 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...

  8. 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...

  9. 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)...

  10. 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...

  11. 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...

  12. 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...

  13. 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...

  14. 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...

  15. 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...

  16. 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...

  17. 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...

  18. 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...

  19. 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...

  20. 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...

  1. 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...

  2. BPA-2011-01630-FOIA Correspondence

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    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...

  3. 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...

  4. BPA-2011-01782-FOIA Correspondence

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    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...

  5. 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...

  6. 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...

  7. 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...

  8. BPA 2011-00359-FOIA Response

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    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...

  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. Browse by Discipline -- E-print Network Subject Pathways: Engineering --

    Office of Scientific and Technical Information (OSTI)

    Energy, science, and technology for the research community -- hosted by the Office of Scientific and Technical Information, U.S. Department of Energy W X Y Z Van Den Eijnden, Eric (Eric Van Den Eijnden) - Magneto-Fluid Dynamics Division, Courant Institute of Mathematical Sciences, New York University van Milligen, Boudewijn (Boudewijn van Milligen) - Asociación EURATOM-CIEMAT para Fusión Vassiliadis, Dimitrios (Dimitrios Vassiliadis) - Department of Physics, West Virginia University Veža,

  11. Microsoft PowerPoint - HAB Vanpool Presentation 12-10-15 (4).pptx

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

    Vanpooling to the Hanford Site December 2015 CUSTOMER SATISFACTION - COLLABORATION - DIVERSITY FISCAL ACCOUNTABILITY - INNOVATION - SUSTAINABILITY - SAFETY 1 Total Vanpool Program 2 * 262 vans in service daily * Serves 2,339 Vanpool users * Starting cities Benton City Prosser Burbank Richland Grandview Walla Walla Hermiston West Richland Kennewick Sunnyside * Vans must start or end in BFT's service area Vans to the Hanford Site * Currently 193 vans serving the site - Provides on average 520,920

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  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. Before the Senate Energy and Natural Resources Committee | Department...

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

    Victor Der, Acting Assistant Secretary, Office of Fossil Energy Subject: Carbon Capture, Transportation and Storage PDF icon 5-14-09FinalTestimony(VicDer).pdf More Documents &...

  6. 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.

  7. 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

  8. 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 ...

  9. Paper Title (use style: paper title)

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

    unintentional islanding, synchrophasors, statistical methods. I. INTRODUCTION Most inverters used today for interfacing distributed energy resources (DERs) to distribution...

  10. NETL Overview

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

    ... Management System (DMS) - Information and Communication Technologies (ICT) - Demand response - Distributed energy resources (DER) operation and microgrids - RTO ISO process ...

  11. 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.

  12. 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.

  13. 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

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

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

    Princeton Plasma Physics Lab From the Netherlands to PPPL: Student reflects on his study of light August 12, 2013 Tweet Widget Google Plus One Share on Facebook 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 to study a diagnostic technique that will be crucial to the success of ITER, the huge international fusion facility under construction in France. Working

  16. 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

  17. Materials Professor Honored with AVS Welch Award, Donates Funds to Support

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

    Students | Center for Energy Efficient Materials Materials Professor Honored with AVS Welch Award, Donates Funds to Support Students Chris G. Van de Walle, Professor of Materials, has been awarded the 2013 AVS Medard W. Welch Award, the premier honor given by AVS, the Science and Technology society. Van de Walle will receive the award at the AVS 60th International Symposium and Conference next week in Long Beach, California. The award recognizes Professor Van de Walle, "for seminal

  18. SAND2008-1782

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

    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 ...

  19. SAND2008-1688

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

    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 ...

  20. SAND2008-1781

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

    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 ...

  1. Active Load Control Techniques for Wind Turbines

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

    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 ...

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

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

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

  3. Velo: Knowledge and Tool

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

    Velo: Knowledge and Tool Integration for Collaborative Scientific Projects Carina Lansing, Kerstin Kleese van Dam 1 Scientific Project Life Cycle 2 Conceptual Modeling Simulation ...

  4. Hancock County, Ohio: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    Ohio Bluffton, Ohio Findlay, Ohio Fostoria, Ohio Jenera, Ohio McComb, Ohio Mount Blanchard, Ohio Mount Cory, Ohio Rawson, Ohio Van Buren, Ohio Vanlue, Ohio Retrieved from...

  5. Attachment L-7c

    National Nuclear Security Administration (NNSA)

    building, testing, and shipping. 9.0 Sustainability Maintenance and repair activities ... Testing and Evaluation Mobile Vans Sustainability Project Management Grand Total Labor ...

  6. DE-SOL-0008449 Attachment L-7c

    National Nuclear Security Administration (NNSA)

    ... building, testing, and shipping. 9.0 Sustainability Maintenance and repair activities ... Testing and Evaluation Mobile Vans Sustainability Project Management Grand Total Labors ...

  7. Application for Presidential Permit OE Docket No. PP-371 Northern...

    Broader source: Energy.gov (indexed) [DOE]

    construct, operate and maintain electric transmission facilities at the U.S. - Canada Border. PaulaVan de WerkenComments.pdf More Documents & Publications Application for...

  8. Unknown

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

    ... and Joan Matranga (Solar Energy International), Tim ... Energy). The editing and production assistance of Anne Van ... When these free electrons are captured, an electric current ...

  9. 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"...

  10. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Woldeyes, Rahel A. ; Hopkins, Jesse B. ; Thompson, Michael C. ; Brewster, Aaron S. ; Van ... They belong to the G-protein-coupled receptor (GPCR) superfamily, and are excellent ...

  11. 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....

  12. 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...

  13. 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...

  14. Directory

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

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

  15. Pre-decisional - For Discussion Purposes Only

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

    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...

  16. Recent development of thin diamond crystals for X-ray FEL beam...

    Office of Scientific and Technical Information (OSTI)

    ; Boutet, Sebastien ; Chollet, Mathieu ; van Driel, Tim B. ; Fritz, David M. ; Glownia, James M. ; Hastings, Jerome B. ; Lemke, Henrik ; Messerchmidt, Marc ; Montanez, Paul A. ;...

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

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

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

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

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

    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...

  19. Fact #725: April 30, 2012 Cylinder Deactivation is More Prevalent...

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

    by Vehicle Type, Model Year 2011 Graphic showing cylinder deactivation by vehicle type (car, van, truck SUV, pickup, and all) for the model year 2011. For more detailed...

  20. Unknown

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

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

  1. 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:...

  2. SAND2009-0686

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

    ... 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 & ...

  3. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Hanfland, Michael ; van Smaalen, Sander ; Margadonna, Serena ; et al February 2015 , Elsevier Pressure, stress, and strain distribution in the double-stage diamond anvil cell ...

  4. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    B. ; Hanfland, Michael ; van Smaalen, Sander ; Margadonna, Serena ; et al February 2015 , Elsevier Prev Next Switch to Detail View for this search SOLR Query Details

  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. 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...

  7. 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...

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

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

    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...

  9. 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.

  10. Influence of Surface Orientation and Defects on Early Stage Oxidation...

    Office of Scientific and Technical Information (OSTI)

    Authors: Jeon, B. ; Sankaranarayanan, S. K. R. S. ; van Duin, A. C. T. ; Ramanathan, S. 1 ; Harvard Univ.) 2 ; Penn State Univ.) 2 + Show Author Affiliations (Center for ...

  11. 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...

  12. Stella ceremony

    ScienceCinema (OSTI)

    None

    2011-04-25

    Plusieurs discours sont faits pour l'inauguration de l'exp. Stella: le DG Adams, Van Hove, Braun et Gibson

  13. 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....

  14. 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....

  15. 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....

  16. 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....

  17. 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....

  18. 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....

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

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

    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...

  20. 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....

  1. 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....

  2. 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....

  3. FOIA1001S FOIA Requests by Fiscal Year

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

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

  4. 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.

  5. Plasma Screen Floating Mount - Energy Innovation Portal

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

    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....

  6. A Helium Isotope Perspective On The Dixie Valley, Nevada, Hydrothermal...

    Open Energy Info (EERE)

    to drive and sustain extensional geothermal systems. (c) 2005 CNR. Published by Elsevier Ltd. All rights reserved. Authors B. M. Kennedy and M. C. van Soest Published Journal...

  7. Continuous Monitoring And Cyber Security For High Performance...

    Office of Scientific and Technical Information (OSTI)

    Continuous Monitoring And Cyber Security For High Performance Computing Malin, Alex B. Los Alamos National Laboratory; Van Heule, Graham K. Los Alamos National Laboratory...

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

    Office of Scientific and Technical Information (OSTI)

    Continuous Monitoring And Cyber Security For High Performance Computing Malin Alex B Los Alamos National Laboratory Van Heule Graham K Los Alamos National Laboratory Mathematics...

  9. "Title","Creator/Author","Publication Date","OSTI Identifier...

    Office of Scientific and Technical Information (OSTI)

    Continuous Monitoring And Cyber Security For High Performance Computing","Malin, Alex B. Los Alamos National Laboratory; Van Heule, Graham K. Los Alamos National...

  10. Thermal Gradient Holes At Obsidian Cliff Area (Hulen, Et Al....

    Open Energy Info (EERE)

    DOE-funding Unknown References Jeff Hulen, Denis Norton, Dennis Kaspereit, Larry Murray, Todd van de Putte, Melinda Wright (2003) Geology And A Working Conceptual Model Of...

  11. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... (United States) USDOE Office of Fissile Materials Disposition (MD) (United States) USDOE ... Michael ; van Smaalen, Sander ; Margadonna, Serena ; et al February 2015 , Elsevier

  12. 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...

  13. Ocenergy | Open Energy Information

    Open Energy Info (EERE)

    Ocenergy Place: Norwalk, Connecticut Zip: 6855 Region: United States Sector: Hydro, Hydrogen, Renewable Energy Product: Subsidiary of MVB Inc (Martinus Van Breems Inc) developing...

  14. Lipophilic Bisphosphonates as Dual Farnesyl/Geranylgeranyl Diphosphate...

    Office of Scientific and Technical Information (OSTI)

    ; Goddard, Amanda ; Chang, Ting-Kai ; Lin, Fu-Yang ; Van Beek, Ermond ; Papapoulos, Socrates ; Wang, Andrew H.-J. more ; Kubo, Tadahiko ; Ochi, Mitsuo ; Mukkamala, Dushyant ; ...

  15. 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...

  16. APS Storage Ring Status

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

    Ring Under Maintenance Operations Messages: Operators in Charge : Dmitriy Ronzhin Floor Coordinator : Wendy VanWingeren (2-0101) Fill Pattern : Problem Information : Last DumpTrip...

  17. ET4169 Radar theory and systems

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

    Rainfall, clouds, wind, greenhouse gases Sea temperature, soil moisture, vegetation Ocean currents, polar ice, glaciers Questions: how much rain, ice, gas etc? 12 Titel van de ...

  18. BPA-2011-01633-FOIA Request

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

    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...

  19. BPA-2011-01733-FOIA Request

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

    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-2011-01630-FOIA Request

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

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

  1. BPA-2012-00236-FOIA Request

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

    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...

  2. BPA-2011-00369-FOIA Request

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

    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:...

  3. BPA-2011-01634-FOIA Request

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

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

  4. BPA-2011-01732-FOIA Request

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

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

  5. BPA-2011-01780-FOIA Request

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

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

  6. BPA-2011-01635-FOIA Request

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

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

  7. BPA-2011-02052-FOIA Request

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

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

  8. Comparison of Different Load Road Implementation Strategies on Fuel Economy

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

    of USPS Step Vans | Department of Energy Different Load Road Implementation Strategies on Fuel Economy of USPS Step Vans Comparison of Different Load Road Implementation Strategies on Fuel Economy of USPS Step Vans An alternative form of measuring road loads, instead of using a chassis dynamometer and a method described in 40 CFR section 86.1229-85, was conducted on on-road coastdowns, and regression analysis was used to determine the characteristics of the two U.S. Postal Service step vans,

  9. Early Days of Accelerator Mass Spectrometry

    DOE R&D Accomplishments [OSTI]

    Alvarez, L. W.

    1981-05-01

    Alvarez reviews his role in the development of the tandem Van de Graaff accelerator and the technique of accelerator mass spectrometry as a technique for isotope dating. (GHT)

  10. Research Highlight

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

    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...

  11. Advancing Plug In Hybrid Technology and Flex Fuel Application...

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

    Mini-Van PHEV DOE Funded Project Advancing Transportation Through Vehicle Electrification - PHEV Plug-in Hybrid (PHEV) Vehicle Technology Advancement and Demonstration Activity...

  12. ORISE: Forensic scientist finds truth in fingerprints

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

    Forensic scientist finds truth in fingerprints For more than 30 years, Imogene Van Buren has searched for truth in the friction ridges of fingerprints. She has identified victims...

  13. Secretary of Energy Appoints Hydrogen Technical Advisory Committee...

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

    ... General Motors (retired) Director of Materials & Processes Lab Jan van Dokkum UTC Power President J. Craig Venter J. Craig Venter Institute Founder and President Gregory Vesey ...

  14. 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 ...

  15. Fleet Management | Department of Energy

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

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

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

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

    because that event was outside normal van and powertrain operations. Car PWRTRN Non-Prop Mnt (mile) Prop Maint (mile) Fuel Cost (mile) Total Cost (mile) 663982 Diesel...

  17. Fleet Management | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    Fleet management includes commercial and agency owned motor vehicles such as cars, vans, trucks, and buses. Fleet (vehicle) management at the headquarters level includes a range of...

  18. Final Meeting Summary Page 1

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

    (phone) Shelley Cimon Angela Malorni Gene Van Liew Dale Engstrom Liz Mattson (phone) Jean Vanni (phone) Gary Garnant Gerry Pollet Steve White Steve Hudson Ed Revell Others:...

  19. Final Meeting Summary Page 1

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

    Tackett Barbara Harper (phone) Maynard Plahuta Gene Van Liew Steve Hudson Gerald Pollet Jean Vanni Pam Larsen Dan Serres Steve White Others: Michael Collins, DOE-RL Debra...

  20. Time-resolved serial crystallography captures high-resolution...

    Office of Scientific and Technical Information (OSTI)

    ; Srajer, Vukica ; Henning, Robert ; Schwander, Peter ; Fromme, Raimund ; Ourmazd, Abbas ; Moffat, Keith ; Van Thor, Jasper J. ; Spence, John C.H. ; Fromme, Petra ; Chapman,...

  1. ALSNews Vol. 294

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

    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...

  2. Stanford Synchrotron Radiation Lightsource December 2008

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

    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....

  3. SC e-journals, Medicine

    Office of Scientific and Technical Information (OSTI)

    Administration and Policy in Mental Health American Journal of Hematology American Journal of ... of Psychology Annual Review of Public Health Antonie van Leeuwenhoek ...

  4. 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...

  5. 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...

  6. 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...

  7. 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 ...

  8. shaleusa3_letter.pdf

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

    ... White Pope Pulaski Lonoke Prairie Perry Faulkner Conway Van Buren Monroe Jackson Cleburne Woodruff Stone Independence Searcy Newton Lee St. Francis Little Rock ...

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

    Open Energy Info (EERE)

    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...

  10. Optimal investment and scheduling of distributed energy resources with uncertainty in electric vehicles driving schedules

    SciTech Connect (OSTI)

    Cardoso, Goncalo; Stadler, Michael; Bozchalui, Mohammed C.; Sharma, Ratnesh; Marnay, Chris; Barbosa-Povoa, Ana; Ferrao, Paulo

    2013-12-06

    The large scale penetration of electric vehicles (EVs) will introduce technical challenges to the distribution grid, but also carries the potential for vehicle-to-grid services. Namely, if available in large enough numbers, EVs can be used as a distributed energy resource (DER) and their presence can influence optimal DER investment and scheduling decisions in microgrids. In this work, a novel EV fleet aggregator model is introduced in a stochastic formulation of DER-CAM [1], an optimization tool used to address DER investment and scheduling problems. This is used to assess the impact of EV interconnections on optimal DER solutions considering uncertainty in EV driving schedules. Optimization results indicate that EVs can have a significant impact on DER investments, particularly if considering short payback periods. Furthermore, results suggest that uncertainty in driving schedules carries little significance to total energy costs, which is corroborated by results obtained using the stochastic formulation of the problem.

  11. Carbocation Stability in H-ZSM5 at High Temperature

    SciTech Connect (OSTI)

    Ferguson, Glen A.; Cheng, Lei; Bu, Lintao; Kim, Seonah; Robichaud, David J.; Nimlos, Mark R.; Curtiss, Larry A.; Beckham, Gregg T.

    2015-10-26

    Zeolites are common catalysts for multiple industrial applications, including alcohol dehydration to produce olefins, and given their commercial importance, reaction mechanisms in zeolites have long been proposed and studied. Some proposed reaction mechanisms for alcohol dehydration exhibit noncyclic carbocation intermediates or transition states that resemble carbocations, and several previous studies suggest that the tert-butyl cation is the only noncyclic cation more stable than the corresponding chemisorbed species with the hydrocarbon bound to the framework oxygen (i.e., an alkoxide). To determine if carbocations can exist at high temperatures in zeolites, where these catalysts are finding new applications for biomass vapor-phase upgrading (~500 C), the stability of carbocations and the corresponding alkoxides were calculated with two ONIOM embedding methods (M06-2X/6-311G(d,p):M06-2X/3-21G) and (PBE-D3/6-311G(d,p):PBE-D3/3-21G) and plane-wave density functional theory (DFT) using the PBE functional corrected with entropic and TkatchenkoScheffler van der Waals corrections. Additionally, the embedding methods tested are unreliable at finding minima for primary carbocations, and only secondary or higher carbocations can be described with embedding methods consistent with the periodic DFT results. The relative energy between the carbocations and alkoxides differs significantly between the embedding and the periodic DFT methods. The difference is between ~0.23 and 14.30 kcal/mol depending on the molecule, the model, and the functional chosen for the embedding method. At high temperatures, the pw-DFT calculations predict that the allyl, isopropyl, and sec-butyl cations exhibit negligible populations while acetyl and tert-butyl cations exhibit significant populations (>10%). Furthermore, the periodic DFT results indicate that mechanisms including secondary and tertiary carbocations intermediates or carbocations stabilized by adjacent oxygen or double bonds are possible at high temperatures relevant to some industrial uses of zeolite catalysts, although as the minority species in most cases.

  12. Model Catalysis of Ammonia Synthesis ad Iron-Water Interfaces - ASum Frequency Generation Vibrational Spectroscopic Study of Solid-GasInterfaces and Anion Photoelectron Spectroscopic Study of Selected Anionclusters

    SciTech Connect (OSTI)

    Ferguson, Michael James

    2005-12-15

    The ammonia synthesis reaction has been studied using single crystal model catalysis combined with sum frequency generation (SFG) vibrational spectroscopy. The adsorption of gases N{sub 2}, H{sub 2}, O{sub 2} and NH{sub 3} that play a role in ammonia synthesis have been studied on the Fe(111) crystal surface by sum frequency generation vibrational spectroscopy using an integrated Ultra-High Vacuum (UHV)/high-pressure system. SFG spectra are presented for the dissociation intermediates, NH{sub 2} ({approx}3325 cm{sup -1}) and NH ({approx}3235 cm{sup -1}) under high pressure of ammonia or equilibrium concentrations of reactants and products on Fe(111) surfaces. Special attention was paid to understand how potassium promotion of the iron catalyst affects the intermediates of ammonia synthesis. An Fe(111) surface promoted with 0.2 monolayers of potassium red shifts the vibrational frequencies of the reactive surface intermediates, NH and NH{sub 2}, providing evidence for weakened the nitrogen-hydrogen bonds relative to clean Fe(111). Spectral features of these surface intermediates persisted to higher temperatures for promoted iron surfaces than for clean Fe(111) surfaces implying that nitrogen-iron bonds are stronger for the promoted surface. The ratio of the NH to NH{sub 2} signal changed for promoted surfaces in the presence of equilibrium concentrations of reactants and products. The order of adding oxygen and potassium to promoted surfaces does not alter the spectra indicating that ammonia induces surface reconstruction of the catalyst to produce the same surface morphology. When oxygen is co-adsorbed with nitrogen, hydrogen, ammonia or potassium on Fe(111), a relative phase shift of the spectra occurs as compared to the presence of adsorbates on clean iron surfaces. Water adsorption on iron was also probed using SFG vibrational spectroscopy. For both H{sub 2}O and D{sub 2}O, the only spectral feature was in the range of the free OH or free OD. From the absence of SFG spectra of ice-like structure we conclude that surface hydroxides are formed and no liquid water is present on the surface. Other than model catalysis, gas phase anion photoelectron spectroscopy of the Cl + H{sub 2} van der Waals well, silicon clusters, germanium clusters, aluminum oxide clusters and indium phosphide clusters were studied. The spectra help to map out the neutral potential energy surfaces of the clusters. For aluminum oxide, the structures of the anions and neutrals were explored and for silicon, germanium and indium phosphide the electronic structure of larger clusters was mapped out.

  13. Periodic local MP2 method employing orbital specific virtuals

    SciTech Connect (OSTI)

    Usvyat, Denis Schütz, Martin; Maschio, Lorenzo

    2015-09-14

    We introduce orbital specific virtuals (OSVs) to represent the truncated pair-specific virtual space in periodic local Møller-Plesset perturbation theory of second order (LMP2). The OSVs are constructed by diagonalization of the LMP2 amplitude matrices which correspond to diagonal Wannier-function (WF) pairs. Only a subset of these OSVs is adopted for the subsequent OSV-LMP2 calculation, namely, those with largest contribution to the diagonal pair correlation energy and with the accumulated value of these contributions reaching a certain accuracy. The virtual space for a general (non diagonal) pair is spanned by the union of the two OSV sets related to the individual WFs of the pair. In the periodic LMP2 method, the diagonal LMP2 amplitude matrices needed for the construction of the OSVs are calculated in the basis of projected atomic orbitals (PAOs), employing very large PAO domains. It turns out that the OSVs are excellent to describe short range correlation, yet less appropriate for long range van der Waals correlation. In order to compensate for this bias towards short range correlation, we augment the virtual space spanned by the OSVs by the most diffuse PAOs of the corresponding minimal PAO domain. The Fock and overlap matrices in OSV basis are constructed in the reciprocal space. The 4-index electron repulsion integrals are calculated by local density fitting and, for distant pairs, via multipole approximation. New procedures for determining the fit-domains and the distant-pair lists, leading to higher efficiency in the 4-index integral evaluation, have been implemented. Generally, and in contrast to our previous PAO based periodic LMP2 method, the OSV-LMP2 method does not require anymore great care in the specification of the individual domains (to get a balanced description when calculating energy differences) and is in that sense a black box procedure. Discontinuities in potential energy surfaces, which may occur for PAO-based calculations if one is not careful, virtually disappear for OSV-LMP2. Moreover, due to much increased compactness of the pair-specific virtual spaces, the OSV-LMP2 calculations are faster and require much less memory than PAO-LMP2 calculations, despite the noticeable overhead of the initial OSV construction procedure.

  14. Surface chemistry and bonding configuration of ultrananocrystalline diamond surfaces and their effects on nanotribological properties

    SciTech Connect (OSTI)

    Sumant, A. V.; Grierson, D. S.; Carpick, R. W.; Gerbi, J. E.; Carlisle, J. A.; Auciello, O.

    2007-12-15

    We present a comprehensive study of surface composition and nanotribology for ultrananocrystalline diamond (UNCD) surfaces, including the influence of film nucleation on these properties. We describe a methodology to characterize the underside of the films as revealed by sacrificial etching of the underlying substrate. This enables the study of the morphology and composition resulting from the nucleation and initial growth of the films, as well as the characterization of nanotribological properties which are relevant for applications including micro-/nanoelectromechanical systems. We study the surface chemistry, bonding configuration, and nanotribological properties of both the topside and the underside of the film with synchrotron-based x-ray absorption near-edge structure spectroscopy to identify the bonding state of the carbon atoms, x-ray photoelectron spectroscopy to determine the surface chemical composition, Auger electron spectroscopy to further verify the composition and bonding configuration, and quantitative atomic force microscopy to study the nanoscale topography and nanotribological properties. The films were grown on SiO{sub 2} after mechanically polishing the surface with detonation synthesized nanodiamond powder, followed by ultrasonication in a methanol solution containing additional nanodiamond powder. The sp{sup 2} fraction, morphology, and chemistry of the as-etched underside are distinct from the topside, exhibiting a higher sp{sup 2} fraction, some oxidized carbon, and a smoother morphology. The nanoscale single-asperity work of adhesion between a diamond nanotip and the as-etched UNCD underside is far lower than for a silicon-silicon interface (59.2{+-}2 vs 826{+-}186 mJ/m{sup 2}, respectively). Exposure to atomic hydrogen dramatically reduces nanoscale adhesion to 10.2{+-}0.4 mJ/m{sup 2}, at the level of van der Waals' interactions and consistent with recent ab initio calculations. Friction is substantially reduced as well, demonstrating a direct link between the surface chemistry and nanoscale friction. The proposed mechanism, supported by the detailed surface spectroscopic analysis, is the elimination of reactive (e.g., C*-), polar (e.g., C=O), and {pi}-bonded (C=C) surface groups, which are replaced by fully saturated, hydrogen-terminated surface bonds to produce an inert surface that interacts minimally with the contacting counterface.

  15. Surface chemistry and bonding configuration of ultrananocrystalline diamond surfaces and their effects on nanotribological properties.

    SciTech Connect (OSTI)

    Sumant, A. V.; Grierson, D. S.; Gerbi, J. E.; Carlisle, J. A.; Auciello, O.; Carpick, R. W.; Univ. of Wisconsin at Madison

    2007-12-01

    We present a comprehensive study of surface composition and nanotribology for ultrananocrystalline diamond (UNCD) surfaces, including the influence of film nucleation on these properties. We describe a methodology to characterize the underside of the films as revealed by sacrificial etching of the underlying substrate. This enables the study of the morphology and composition resulting from the nucleation and initial growth of the films, as well as the characterization of nanotribological properties which are relevant for applications including micro-/nanoelectromechanical systems. We study the surface chemistry, bonding configuration, and nanotribological properties of both the topside and the underside of the film with synchrotron-based x-ray absorption near-edge structure spectroscopy to identify the bonding state of the carbon atoms, x-ray photoelectron spectroscopy to determine the surface chemical composition, Auger electron spectroscopy to further verify the composition and bonding configuration, and quantitative atomic force microscopy to study the nanoscale topography and nanotribological properties. The films were grown on SiO{sub 2} after mechanically polishing the surface with detonation synthesized nanodiamond powder, followed by ultrasonication in a methanol solution containing additional nanodiamond powder. The sp{sup 2} fraction, morphology, and chemistry of the as-etched underside are distinct from the topside, exhibiting a higher sp{sup 2} fraction, some oxidized carbon, and a smoother morphology. The nanoscale single-asperity work of adhesion between a diamond nanotip and the as-etched UNCD underside is far lower than for a silicon-silicon interface (59.2 {+-} 2 vs 826 {+-} 186 mJ/m{sup 2}, respectively). Exposure to atomic hydrogen dramatically reduces nanoscale adhesion to 10.2 {+-} 0.4 mJ/m{sup 2}, at the level of van der Waals interactions and consistent with recent ab initio calculations. Friction is substantially reduced as well, demonstrating a direct link between the surface chemistry and nanoscale friction. The proposed mechanism, supported by the detailed surface spectroscopic analysis, is the elimination of reactive (e.g., C*-), polar (e.g., C-O), and {pi}-bonded (C-C) surface groups, which are replaced by fully saturated, hydrogen-terminated surface bonds to produce an inert surface that interacts minimally with the contacting counterface.

  16. Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases

    SciTech Connect (OSTI)

    Bartocci, Alessio; Cappelletti, David; Pirani, Fernando; Belpassi, Leonardo; Falcinelli, Stefano; Grandinetti, Felice; Tarantelli, Francesco

    2015-05-14

    The systems studied in this work are gas-phase weakly bound adducts of the noble-gas (Ng) atoms with CCl{sub 4} and CF{sub 4}. Their investigation was motivated by the widespread current interest for the intermolecular halogen bonding (XB), a structural motif recognized to play a role in fields ranging from elementary processes to biochemistry. The simulation of the static and dynamic behaviors of complex systems featuring XB requires the formulation of reliable and accurate model potentials, whose development relies on the detailed characterization of strength and nature of the interactions occurring in simple exemplary halogenated systems. We thus selected the prototypical Ng-CCl{sub 4} and Ng-CF{sub 4} and performed high-resolution molecular beam scattering experiments to measure the absolute scale of their intermolecular potentials, with high sensitivity. In general, we expected to probe typical van der Waals interactions, consisting of a combination of size (exchange) repulsion with dispersion/induction attraction. For the He/Ne-CF{sub 4}, the analysis of the glory quantum interference pattern, observable in the velocity dependence of the integral cross section, confirmed indeed this expectation. On the other hand, for the He/Ne/Ar-CCl{sub 4}, the scattering data unravelled much deeper potential wells, particularly for certain configurations of the interacting partners. The experimental data can be properly reproduced only including a shifting of the repulsive wall at shorter distances, accompanied by an increased role of the dispersion attraction, and an additional short-range stabilization component. To put these findings on a firmer ground, we performed, for selected geometries of the interacting complexes, accurate theoretical calculations aimed to evaluate the intermolecular interaction and the effects of the complex formation on the electron charge density of the constituting moieties. It was thus ascertained that the adjustments of the potential suggested by the analysis of the experiments actually reflect two chemically meaningful contributions, namely, a stabilizing interaction arising from the anisotropy of the charge distribution around the Cl atom in CCl{sub 4} and a stereospecific electron transfer that occurs at the intermolecular distances mainly probed by the experiments. Our model calculations suggest that the largest effect is for the vertex geometry of CCl{sub 4} while other geometries appear to play a minor to negligible role.

  17. Towards a specific reaction parameter density functional for reactive scattering of H{sub 2} from Pd(111)

    SciTech Connect (OSTI)

    Boereboom, J. M.; Wijzenbroek, M.; Somers, M. F.; Kroes, G. J.

    2013-12-28

    Recently, an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) was used to study several reactive scattering experiments of H{sub 2} on Cu(111). It was possible to obtain chemical accuracy (1 kcal/mol ? 4.2 kJ/mol), and therefore, accurately model this paradigmatic example of activated H{sub 2} dissociation on a metal surface. In this work, the SRP-DFT methodology is applied to the dissociation of hydrogen on a Pd(111) surface, in order to test whether the SRP-DFT approach is also applicable to non-activated H{sub 2}-metal systems. In the calculations, the BornOppenheimer static surface approximations are used. A comparison to molecular beam sticking experiments, performed at incidence energies ?125 meV, on H{sub 2} + Pd(111) suggested the PBE-vdW [where the Perdew, Burke, and Ernzerhof (PBE) correlation is replaced by van der Waals correlation] functional as a candidate SRP density functional describing the reactive scattering of H{sub 2} on Pd(111). Unfortunately, quantum dynamics calculations are not able to reproduce the molecular beam sticking results for incidence energies <125 meV. From a comparison to initial state-resolved (degeneracy averaged) sticking probabilities it seems clear that for H{sub 2} + Pd(111) dynamic trapping and steering effects are important, and that these effects are not yet well modeled with the potential energy surfaces considered here. Applying the SRP-DFT method to systems where H{sub 2} dissociation is non-activated remains difficult. It is suggested that a density functional that yields a broader barrier distribution and has more non-activated pathways than PBE-vdW (i.e., non-activated dissociation at some sites but similarly high barriers at the high energy end of the spectrum) should allow a more accurate description of the available experiments. Finally, it is suggested that new and better characterized molecular beam sticking experiments be done on H{sub 2} + Pd(111), to facilitate the development of a more accurate theoretical description of this system.

  18. Synthesis of Two-Dimensional Materials by Selective Extraction

    SciTech Connect (OSTI)

    Abdelmalak, Michael Naguib; Gogotsi, Yury

    2015-01-01

    Two-dimensional (2D) materials have attracted much attention in the past decade. They offer high specific surface area, as well as electronic structure and properties that differ from their bulk counterparts due to the low dimensionality. Graphene is the best known and the most studied 2D material, but metal oxides and hydroxides (including clays), dichalcogenides, boron nitride (BN), and other materials that are one or several atoms thick are receiving increasing attention. They may deliver a combination of properties that cannot be provided by other materials. The most common synthesis approach in general is by reacting different elements or compounds to form a new compound. However, this approach does not necessarily work well for low-dimensional structures, since it favors formation of energetically preferred 3D (bulk) solids. Many 2D materials are produced by exfoliation of van der Waals solids, such as graphite or MoS2, breaking large particles into 2D layers. However, these approaches are not universal; for example, 2D transition metal carbides cannot be produced by any of them. An alternative but less studied way of material synthesis is the selective extraction process, which is based on the difference in reactivity and stability between the different components (elements or structural units) of the original material. It can be achieved using thermal, chemical, or electrochemical processes. Many 2D materials have been synthesized using selective extraction, such as graphene from SiC, transition metal oxides (TMO) from layered 3D salts, and transition metal carbides or carbonitrides (MXenes) from MAX phases. Selective extraction synthesis is critically important when the bonds between the building blocks of the material are too strong (e.g., in carbides) to be broken mechanically in order to form nanostructures. Unlike extractive metallurgy, where the extracted metal is the goal of the process, selective extraction of one or more elements from the precursor materials releases 2D structures. In this Account, in addition to graphene and TMO, we focused on MXenes as an example for the use of selective extraction synthesis to produce novel 2D materials. About 10 new carbides and carbonitrides of transition metals have been produced by this method in the past 3 years. They offer an unusual combination of metallic conductivity and hydrophilicity and show very attractive electrochemical properties. We hope that this Account will encourage researchers to extend the use of selective extraction to other layered material systems that in turn will result in expanding the world of nanomaterials in general and 2D materials in particular, generating new materials that cannot be produced by other means.

  19. Combined Heat and Power Market Potential for Opportunity Fuels, August 2004

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

    | Department of Energy Combined Heat and Power Market Potential for Opportunity Fuels, August 2004 Combined Heat and Power Market Potential for Opportunity Fuels, August 2004 The purpose of this 2004 report was to determine the best opportunity fuel(s) for distributed energy resources and combined heat and power (DER/CHP) applications, examine the DER/CHP technologies that can use them, and assess the potential market impacts of opportunity fueled DER/CHP applications. PDF icon

  20. Distribution System Voltage Regulation by Distributed Energy Resources

    SciTech Connect (OSTI)

    Ceylan, Oguzhan; Liu, Guodong; Xu, Yan; Tomsovic, Kevin

    2014-01-01

    This paper proposes a control method to regulate voltages in 3 phase unbalanced electrical distribution systems. A constrained optimization problem to minimize voltage deviations and maximize distributed energy resource (DER) active power output is solved by harmony search algorithm. IEEE 13 Bus Distribution Test System was modified to test three different cases: a) only voltage regulator controlled system b) only DER controlled system and c) both voltage regulator and DER controlled system. The simulation results show that systems with both voltage regulators and DER control provide better voltage profile.

  1. Combined Heat and Power Market Potential for Opportunity Fuels, August 2004

    Broader source: Energy.gov [DOE]

    Best opportunity fuels for distributed energy resources and combined heat and power (DER/CHP) applications; technologies that can use them; market impact potential.

  2. EUDEEP (Smart Grid Project) (Finland) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  3. EUDEEP (Smart Grid Project) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  4. EUDEEP (Smart Grid Project) (Poland) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  5. EUDEEP (Smart Grid Project) (United Kingdom) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manu facturers, research organizations,...

  6. EUDEEP (Smart Grid Project) (Czech Republic) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  7. EUDEEP (Smart Grid Project) (Hungary) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  8. EUDEEP (Smart Grid Project) (Belgium) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  9. EUDEEP (Smart Grid Project) (SVEZIA) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  10. EUDEEP (Smart Grid Project) (Italy) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  11. EUDEEP (Smart Grid Project) (Latvia) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  12. EUDEEP (Smart Grid Project) (Germany) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  13. EUDEEP (Smart Grid Project) (Turkey) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  14. EUDEEP (Smart Grid Project) (Cyprus) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  15. EUDEEP (Smart Grid Project) (Greece) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  16. EUDEEP (Smart Grid Project) (Spain) | Open Energy Information

    Open Energy Info (EERE)

    technical and nontechnical barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations,...

  17. Characterization of the Installed Costs of Prime Movers Using...

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

    as fuels for power generating equipment as distributed energy resources (DER) or combined heat and power (CHP) applications. PDF icon characterizationinstalledcosts.pdf More...

  18. Before the House Science, Space, and Technology Subcommittee...

    Office of Environmental Management (EM)

    Before the House Science, Space, and Technology Subcommittee on Energy and Environment By: Victor Der, Assistant Secretary Office of Fossil Energy Subject: Offshore Drilling Safety ...

  19. EETD Special Initiatives

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

    Government around common agenda Smart Grid and DER Address integration of Distributed Energy Resources and development of Micro- grids to address power needs of growing ...

  20. Principal Characteristics of a Modern Grid

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

    ... Home area network Smart meters Smart sensors Demand Response and DER dispatch Distribution automation Micro-grids Market transactions Work force ...

  1. Highlights of SunShot Projects_Interconnection as Part of a Strategic...

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

    ... for infrastructure investment or DER adoption ... I'll touch on that later, talking about the smart grid ... talking about network grids residential PVs, these ...

  2. Electron Correlation in Iron-Based Superconductors

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

    der Materie (FOM), the Netherlands; and Consejo Nacional de Ciencia y Tecnologa (CONACyT), Mexico. Operation of the ALS is supported by BES. Publication about this research:...

  3. A System-of-Systems Approach for Integrated Energy Systems Modeling...

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

    and test the impact of new retail market structures and technologies such as DERs, demand-response equipment, and energy management systems on the system's ability to...

  4. NREL: Technology Transfer - EPRI and NREL Develop Standard Messaging...

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

    platform for distributed energy resources (DER)--solar panels, wind turbines, microgrids, and battery storage--that use smart inverters to connect to the grid. The new...

  5. Fenix (Smart Grid Project) | Open Energy Information

    Open Energy Info (EERE)

    with realistic DER penetration; Development of a layered communication and control solution validated for a comprehensive set of network use cases , including normal...

  6. Fenix (Smart Grid Project) (United Kingdom) | Open Energy Information

    Open Energy Info (EERE)

    with realistic DER penetration; Development of a layered communication and control solution validated for a comprehensive set of network use cases , including normal...

  7. Richard DeBlasio - Research Fellow Emeritus | NREL

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

    2004). "Standardization on DER." First International Conference on the Integration of Renewable Energy Sources and Distributed Energy Resources. Brussels, Belgium. Proceedings...

  8. Utility Participation in the Rooftop Solar PV Market Transcript

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

    ... technical footprint of evolving DERs, and the coming together of DG and renewable energy portfolios with sustainability, energy efficiency, and demand side management portfolios. ...

  9. Electron Correlation in Iron-Based Superconductors

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

    Fundamenteel Onderzoek der Materie (FOM), the Netherlands; and Consejo Nacional de Ciencia y Tecnologa (CONACyT), Mexico. Operation of the ALS is supported by BES....

  10. Building America Webinar: Who's Successfully Doing Deep Energy...

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

    View the presentation. Alea German, Alliance for Residential Building Innovation, described results from three case studies of DERs in both marine and hot-dry climates with ...

  11. EUDEEP (Smart Grid Project) (Austria) | Open Energy Information

    Open Energy Info (EERE)

    barriers that prevent a massive deployment of distributed energy resources (DER) in Europe. In partnership with manufacturers, research organizations, professionals, national...

  12. Report of the Electricity Innovation Institute (E2I) Distributed Energy Resources Public/Private Partnership, August 2004

    Broader source: Energy.gov [DOE]

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

  13. SGIP Smart Grid Interoperabilty Panel

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

    Vehicle to Grid Distributed Renewables, Generation & Storage Wireless Comm - 02 Energy Storage Interconnect - 07 Distribution Grid Mgmt - 08 Standard DR & DER Signals - 09 Map IEEE ...

  14. Submission Format for IMS2004 (Title in 18-point Times font)

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

    PCC or the DER electrical connection point. Fig. 7. PF evaluation with varying dcac power. C. Frequency-Watt Evaluation Results Grid frequency deviations can be mitigated by...

  15. [Article 6 of 7]: Research on the Characteristics of a Smart...

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

    ... These DA applications can also be extended to coordinate customer applications such as demand-response (DR) and distributed energy resources (DER). And, distribution systems that ...

  16. Principal Characteristics of a Modern Grid

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

    ... of Use Rates Customer Information System IT upgrades and SOA Customer Education Demand Response and DER CE empowers the customer and supports grid operations Office of ...

  17. Grid Cyber Vulnerability & Assessments

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

    ... unauthorized DER connection or operational settings changes, maliciously using demand-response capabilities, gaining unauthorized access to cloud-based PMU information to ...

  18. Smart Grid Technologies

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

    ... Smart-grid features include demand-response capabilities, advanced controls, DER integration, increased situational awareness, smart metering, advancement of ancillary services, ...

  19. FileNewTemplate

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

    ... three types of DER installations: Minimal, Light and Heavy. - Heavy installations ... gross generation and gross load) - Minimal installations support only zonal ...

  20. An Octahedral Coordination Complex of Iron(VI)

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

    fr Bioanorganische Chemie, Stiftstrasse 34-36, D-45470 Mlheim an der Ruhr, Germany 2 Stanford Synchrotron Radiation Laboratory, SLAC, Stanford University, Stanford, CA...