Sample records for hydrogen bond network

  1. Ideally Glassy Hydrogen Bonded Networks

    E-Print Network [OSTI]

    J. C. Phillips

    2005-08-05T23:59:59.000Z

    The axiomatic theory of ideally glassy networks, which has proved effective in describing phase diagrams and properties of chalcogenide and oxide glasses and their foreign interfaces, is broadened here to include intermolecular interactions in hydrogen-bonded polyalcohols such as glycerol, monosaccharides (glucose), and the optimal bioprotective hydrogen-bonded disaccharide networks formed from trehalose. The methods of Lagrangian mechanics and Maxwellian scaffolds are useful at the molecular level when bonding hierarchies are characterized by constraint counting similar to the chemical methods used by Huckel and Pauling. Whereas Newtonian molecular dynamical methods are useful for simulating large-scale interactions for times of order 10 ps, constraint counting describes network properties on glassy (almost equilibrated) time scales, which may be of cosmological order for oxide glasses, or years for trehalose. The ideally glassy network of trehalose may consist of extensible tandem sandwich arrays.

  2. A Preorganized Hydrogen Bond Network and Its Effect on Anion...

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    Preorganized Hydrogen Bond Network and Its Effect on Anion Stability. A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability. Abstract: Rigid tricyclic locked in...

  3. Hydrogen Bond Networks: Structure and Evolution after Hydrogen Bond Breaking John B. Asbury, Tobias Steinel, and M. D. Fayer*

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Networks: Structure and Evolution after Hydrogen Bond Breaking John B. Asbury, TobiasVed: September 1, 2003; In Final Form: December 18, 2003 The nature of hydrogen bonding networks following hydrogen bond breaking is investigated using vibrational echo correlation spectroscopy of the hydroxyl

  4. Energetics of Hydrogen Bond Network Rearrangements in Liquid...

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    Energetics of Hydrogen Bond Network Rearrangements in Liquid Water Print The unique chemical and physical properties of liquid water are thought to result from the highly...

  5. Ultrafast structural fluctuations and rearrangements of water's hydrogen bonded network

    E-Print Network [OSTI]

    Loparo, Joseph J. (Joseph John)

    2007-01-01T23:59:59.000Z

    Aqueous chemistry is strongly influenced by water's ability to form an extended network of hydrogen bonds. It is the fluctuations and rearrangements of this network that stabilize reaction products and drive the transport ...

  6. Hydrogen-Bond Networks: Strengths of Different Types of Hydrogen...

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    energetic driving force for enzyme catalysis and conformational changes such as in protein folding due to multiple hydrogen bonds in a HBN. Citation: Shokri A, Y Wang, GA...

  7. Algorithm for anisotropic diffusion in hydrogen-bonded networks

    E-Print Network [OSTI]

    Edoardo Milotti

    2007-04-04T23:59:59.000Z

    In this paper I describe a specialized algorithm for anisotropic diffusion determined by a field of transition rates. The algorithm can be used to describe some interesting forms of diffusion that occur in the study of proton motion in a network of hydrogen bonds. The algorithm produces data that require a nonstandard method of spectral analysis which is also developed here. Finally, I apply the algorithm to a simple specific example.

  8. Hydrogen-Bond Networks: Strengths of Different Types of Hydrogen Bonds and An Alternative to the Low Barrier Hydrogen-Bond Proposal

    SciTech Connect (OSTI)

    Shokri, Alireza; Wang, Yanping; O'Doherty, George A.; Wang, Xue B.; Kass, Steven R.

    2013-11-27T23:59:59.000Z

    We report quantifying the strengths of different types of hydrogen bonds in hydrogen bond networks (HBNs) via measurement of the adiabatic electron detachment energy of the conjugate base of a small covalent polyol model compound (i.e., (HOCH2CH2CH(OH)CH2)2CHOH) in the gas phase and the pKa of the corresponding acid in DMSO. The latter result reveals that the hydrogen bonds to the charged center and those that are one solvation shell further away (i.e., primary and secondary) provide 5.3 and 2.5 pKa units of stabilization per hydrogen bond in DMSO. Computations indicate that these energies increase to 8.4 and 3.9 pKa units in benzene and that the total stabilizations are 16 (DMSO) and 25 (benzene) pKa units. Calculations on a larger linear heptaol (i.e., (HOCH2CH2CH(OH)CH2CH(OH)CH2)2CHOH) reveal that the terminal hydroxyl groups each contribute 0.6 pKa units of stabilization in DMSO and 1.1 pKa units in benzene. All of these results taken together indicate that the presence of a charged center can provide a powerful energetic driving force for enzyme catalysis and conformational changes such as in protein folding due to multiple hydrogen bonds in a HBN.

  9. Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds...

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    Bonded Arrays: The Power of Multiple Hydrogen Bonds. Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds. Abstract: Hydrogen bond interactions in small covalent model...

  10. Quantum delocalization of protons in the hydrogen bond network of an enzyme active site

    E-Print Network [OSTI]

    Wang, Lu; Boxer, Steven G; Markland, Thomas E

    2015-01-01T23:59:59.000Z

    Enzymes utilize protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here we use experiments, combined with ab initio simulations that exactly include nuclear quantum effects, to show that a triad of strongly hydrogen bonded tyrosine residues within the active site of the enzyme ketosteroid isomerase (KSI) facilitates quantum proton delocalization. This delocalization dramatically stabilizes the deprotonation of an active site tyrosine residue, resulting in a very large isotope effect on its acidity. When an intermediate analog is docked, it is incorporated into the hydrogen bond network, giving rise to extended quantum proton delocalization in the active site. These results shed light on the role of nuclear quantum effects in the hydrogen bond network that stabilizes the reactive intermediate of KSI, and the behavior of protons in biological systems containing strong hydrogen bonds.

  11. Plasticity of hydrogen bond networks regulates mechanochemistry of cell adhesion complexes

    E-Print Network [OSTI]

    Shaon Chakrabarti; Michael Hinczewski; D. Thirumalai

    2014-06-12T23:59:59.000Z

    Mechanical forces acting on cell adhesion receptor proteins regulate a range of cellular functions by formation and rupture of non-covalent interactions with ligands. Typically, force decreases the lifetimes of intact complexes (slip-bonds), making the discovery that these lifetimes can also be prolonged ("catch-bonds"), a surprise. We created a microscopic analytic theory by incorporating the structures of selectin and integrin receptors into a conceptual framework based on the theory of stochastic equations, which quantitatively explains a wide range of experimental data (including catch-bonds at low forces and slip-bonds at high forces). Catch-bonds arise due to force-induced remodeling of hydrogen bond networks, a finding that also accounts for unbinding in structurally unrelated integrin-fibronectin and actomyosin complexes. For the selectin family, remodeling of hydrogen bond networks drives an allosteric transition resulting in the formation of maximum number of hydrogen bonds determined only by the structure of the receptor and is independent of the ligand. A similar transition allows us to predict the increase in number of hydrogen bonds in a particular allosteric state of $\\alpha_5 \\beta_1$ integrin-fibronectin complex, a conformation which is yet to be crystallized. We also make a testable prediction that a single point mutation (Tyr51Phe) in the ligand associated with selectin should dramatically alter the nature of the catch-bond compared to the wild type. Our work suggests that nature utilizes a ductile network of hydrogen bonds to engineer function over a broad range of forces.

  12. Long time fluctuation of liquid water: l/f spectrum of energy fluctuation in hydrogen bond network rearrangement dynamics

    E-Print Network [OSTI]

    Ramaswamy, Ram

    Long time fluctuation of liquid water: l/f spectrum of energy fluctuation in hydrogen bond network of the potential energy fluctuation of liquid water is examined and found to yield so-called l/f frequency of hydrogen bond network relaxations in liquid water. A simple model of cellular dynamics is proposed

  13. Computational Design of a New Hydrogen Bond Network and at Least a 300-fold Specificity

    E-Print Network [OSTI]

    Baker, David

    Computational Design of a New Hydrogen Bond Network and at Least a 300-fold Specificity Switch, conformational strain, and packing defects yielded new binding partners that exhibited specificities of at least of similar structure and sequence. Simple rules to identify protein recognition sites and predict energetic

  14. Tyrosine B10 triggers a heme propionate hydrogen bonding network loop with glutamine E7 moiety

    SciTech Connect (OSTI)

    Ramos-Santana, Brenda J., E-mail: brenda.ramos@upr.edu [Department of Chemistry, University of Puerto Rico, Mayagueez Campus, P.O. Box 9019, Mayagueez 00681-9019 (Puerto Rico); Lopez-Garriga, Juan, E-mail: juan.lopez16@upr.edu [Department of Chemistry, University of Puerto Rico, Mayagueez Campus, P.O. Box 9019, Mayagueez 00681-9019 (Puerto Rico)] [Department of Chemistry, University of Puerto Rico, Mayagueez Campus, P.O. Box 9019, Mayagueez 00681-9019 (Puerto Rico)

    2012-08-10T23:59:59.000Z

    Highlights: Black-Right-Pointing-Pointer H-bonding network loop by PheB10Tyr mutation is proposed. Black-Right-Pointing-Pointer The propionate group H-bonding network restricted the flexibility of the heme. Black-Right-Pointing-Pointer The hydrogen bonding interaction modulates the electron density of the iron. Black-Right-Pointing-Pointer Propionate H-bonding network loop explains the heme-ligand stabilization. -- Abstract: Propionates, as peripheral groups of the heme active center in hemeproteins have been described to contribute in the modulation of heme reactivity and ligand selection. These electronic characteristics prompted the question of whether the presence of hydrogen bonding networks between propionates and distal amino acids present in the heme ligand moiety can modulate physiological relevant events, like ligand binding association and dissociation activities. Here, the role of these networks was evaluated by NMR spectroscopy using the hemoglobin I PheB10Tyr mutant from Lucina pectinata as model for TyrB10 and GlnE7 hemeproteins. {sup 1}H-NMR results for the rHbICN PheB10Tyr derivative showed chemical shifts of TyrB10 OH{eta} at 31.00 ppm, GlnE7 N{sub {epsilon}1}H/N{sub {epsilon}2}H at 10.66 ppm/-3.27 ppm, and PheE11 C{sub {delta}}H at 11.75 ppm, indicating the presence of a crowded, collapsed, and constrained distal pocket. Strong dipolar contacts and inter-residues crosspeaks between GlnE7/6-propionate group, GlnE7/TyrB10 and TyrB10/CN suggest that this hydrogen bonding network loop between GlnE7, TyrB10, 6-propionate group, and the heme ligand contribute significantly to the modulation of the heme iron electron density as well as the ligand stabilization mechanism. Therefore, the network loop presented here support the fact that the electron withdrawing character of the hydrogen bonding is controlled by the interaction of the propionates and the nearby electronic environments contributing to the modulation of the heme electron density state. Thus, we hypothesize that in hemeproteins with similar electrostatic environment the flexibility of the heme-6-propionate promotes a hydrogen bonding network loop between the 6-propionate, the heme ligand and nearby amino acids, tailoring in this way the electron density in the heme-ligand moiety.

  15. Ultrafast conversions between hydrogen bonded structures in liquid water observed by femtosecond x-ray spectroscopy

    E-Print Network [OSTI]

    Wen, Haidan

    2010-01-01T23:59:59.000Z

    manifesting in fewer/weaker hydrogen bonds and structuralstructures with weaker hydrogen-bonding is recorded viais characteristic of the hydrogen bond network in water. The

  16. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEAWater UseCElizabethTwoJaniceEnerG2Energetics of Hydrogen

  17. Water's Hydrogen Bond Strength

    E-Print Network [OSTI]

    Martin Chaplin

    2007-06-10T23:59:59.000Z

    Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the hydrogen bonded environment particularly evident in liquid water. Each liquid water molecule is involved in about four hydrogen bonds with strengths considerably less than covalent bonds but considerably greater than the natural thermal energy. These hydrogen bonds are roughly tetrahedrally arranged such that when strongly formed the local clustering expands, decreasing the density. Such low density structuring naturally occurs at low and supercooled temperatures and gives rise to many physical and chemical properties that evidence the particular uniqueness of liquid water. If aqueous hydrogen bonds were actually somewhat stronger then water would behave similar to a glass, whereas if they were weaker then water would be a gas and only exist as a liquid at sub-zero temperatures. The overall conclusion of this investigation is that water's hydrogen bond strength is poised centrally within a narrow window of its suitability for life.

  18. altered intramolecular hydrogen-bonding: Topics by E-print Network

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

    altered intramolecular hydrogen-bonding First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Dynamic Role of...

  19. anionic hydrogen-bonded complexes: Topics by E-print Network

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

    anionic hydrogen-bonded complexes First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 The Effects of...

  20. amine-nitro hydrogen-bond geometry: Topics by E-print Network

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    amine-nitro hydrogen-bond geometry First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 A new...

  1. Hydrogen Bond Dynamics Probed with Ultrafast Infrared Heterodyne-Detected Multidimensional Vibrational Stimulated Echoes

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Dynamics Probed with Ultrafast Infrared Heterodyne-Detected Multidimensional, USA (Received 24 February 2003; published 3 December 2003) Hydrogen bond dynamics are explicated hydrogen bonded network are measured with ultrashort (

  2. Metal-and hydrogen-bonding competition during water absorption on Pd(111) and Ru(0001)

    E-Print Network [OSTI]

    Tatarkhanov, Mouslim

    2010-01-01T23:59:59.000Z

    Metal- and hydrogen-bonding competition during waterwith the greater degree of hydrogen-bonded network formationH and OH to maximize both hydrogen bonding and oxygen-metal

  3. Modifications on the hydrogen bond network by mutations of Escherichia coli copper efflux oxidase affect the process of proton transfer to dioxygen leading to alterations of enzymatic activities

    SciTech Connect (OSTI)

    Kajikawa, Takao; Kataoka, Kunishige [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan)] [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan); Sakurai, Takeshi, E-mail: tsakurai@se.kanazawa-u.ac.jp [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan)] [Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192 (Japan)

    2012-05-25T23:59:59.000Z

    Highlights: Black-Right-Pointing-Pointer Proton transfer pathway to dioxygen in CueO was identified. Black-Right-Pointing-Pointer Glu506 is the key amino acid to transport proton. Black-Right-Pointing-Pointer The Ala mutation at Glu506 formed a compensatory proton transfer pathway. Black-Right-Pointing-Pointer The Ile mutation at Glu506 shut down the hydrogen bond network. -- Abstract: CueO has a branched hydrogen bond network leading from the exterior of the protein molecule to the trinuclear copper center. This network transports protons in the four-electron reduction of dioxygen. We replaced the acidic Glu506 and Asp507 residues with the charged and uncharged amino acid residues. Peculiar changes in the enzyme activity of the mutants relative to the native enzyme indicate that an acidic amino acid residue at position 506 is essential for effective proton transport. The Ala mutation resulted in the formation of a compensatory hydrogen bond network with one or two extra water molecules. On the other hand, the Ile mutation resulted in the complete shutdown of the hydrogen bond network leading to loss of enzymatic activities of CueO. In contrast, the hydrogen bond network without the proton transport function was constructed by the Gln mutation. These results exerted on the hydrogen bond network in CueO are discussed in comparison with proton transfers in cytochrome oxidase.

  4. Quantum Confinement in Hydrogen Bond

    E-Print Network [OSTI]

    Santos, Carlos da Silva dos; Ricotta, Regina Maria

    2015-01-01T23:59:59.000Z

    In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and non-confinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from Supersymmetric Quantum Mechanics (SQM) formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy.

  5. Intricate Hydrogen-Bonded Networks: Binary and Ternary Combinations of Uracil, PTCDI, and Melamine

    E-Print Network [OSTI]

    Castell, Martin

    of Materials, UniVersity of Oxford, Oxford, OX1 3PH, United Kingdom ReceiVed: NoVember 29, 2009; Re supramolecular networks from combinations of uracil, PTCDI, and melamine. The structures, which are formed on Au and other small organic molecules. Introduction A range of porous two-dimensional supramolecular networks

  6. Hydrogen Adsorption Induces Interlayer Carbon Bond Formation...

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    Hydrogen Adsorption Induces Interlayer Carbon Bond Formation in Supported Few-Layer Graphene Friday, February 28, 2014 Among the allotropes of carbon, diamond has some of the most...

  7. Modeling Low-Barrier Hydrogen Bonds and Solution Effects

    E-Print Network [OSTI]

    Theel, Kelly

    2013-01-01T23:59:59.000Z

    Modeling low-barrier hydrogen bonds . . . . . 1.3 ModelingTypical hydrogen-bond 1-D potential energy surface . LBHB 1-representation of a Low Barrier Hydrogen Bond . . . . . . .

  8. sp2 Carbon-Hydrogen Bond (C-H) Functionalization

    E-Print Network [OSTI]

    Yotphan, Sirilata

    2010-01-01T23:59:59.000Z

    C-C) bonds from carbon-hydrogen (C-H) bonds in organicof them is unusually short. Hydrogen atoms were included insp 2 Carbon-Hydrogen Bond (C-H) Functionalization By

  9. Low Barrier Hydrogen Bonds in Acyclic Tertiary Diamines

    E-Print Network [OSTI]

    Khodagholian, Sevana

    2010-01-01T23:59:59.000Z

    In Search of a Low Barrier Hydrogen Bond in Proton Bridgedand J.A. Gerlt, “The Low Barrier Hydrogen Bond in EnzymaticShow That Low-Barrier Hydrogen Bonds do not Offer a

  10. Hydrogen-bond acidic functionalized carbon nanotubes (CNTs) with...

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

    Hydrogen-bond acidic functionalized carbon nanotubes (CNTs) with covalently-bound hexafluoroisopropanol groups. Hydrogen-bond acidic functionalized carbon nanotubes (CNTs) with...

  11. Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and...

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    Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues. Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues....

  12. Hydrogen-Bond Acidic Polymers for Chemical Vapor Sensing. | EMSL

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    Acidic Polymers for Chemical Vapor Sensing. Hydrogen-Bond Acidic Polymers for Chemical Vapor Sensing. Abstract: A review with 171 references. Hydrogen-bond acidic polymers for...

  13. Alkyl Chlorides as Hydrogen Bond Acceptors

    SciTech Connect (OSTI)

    Nadas, Janos I [ORNL; Vukovic, Sinisa [ORNL; Hay, Benjamin [ORNL

    2012-01-01T23:59:59.000Z

    To gain an understanding of the role of an alkyl chloride as a hydrogen bond acceptor, geometries and interaction energies were calculated at the MP2/aug-cc-pVDZ level of theory for complexes between ethyl chloride and representative hydrogen donor groups. The results establish that these donors, which include hydrogen cyanide, methanol, nitrobenzene, pyrrole, acetamide, and N-methylurea, form X-H {hor_ellipsis} Cl hydrogen bonds (X = C, N, O) of weak to moderate strength, with {Delta}E values ranging from -2.8 to -5.3 kcal/mol.

  14. Probing the hydrogen-bond network of water via time-resolved soft x-ray spectroscopy

    SciTech Connect (OSTI)

    Huse, Nils; Wen, Haidan; Nordlund, Dennis; Szilagyi, Erzsi; Daranciang, Dan; Miller, Timothy A.; Nilsson, Anders; Schoenlein, Robert W.; Lindenberg, Aaron M.

    2009-04-24T23:59:59.000Z

    We report time-resolved studies of hydrogen bonding in liquid H2O, in response to direct excitation of the O-H stretch mode at 3 mu m, probed via soft x-ray absorption spectroscopy at the oxygen K-edge. This approach employs a newly developed nanofluidic cell for transient soft x-ray spectroscopy in liquid phase. Distinct changes in the near-edge spectral region (XANES) are observed, and are indicative of a transient temperature rise of 10K following transient laser excitation and rapid thermalization of vibrational energy. The rapid heating occurs at constant volume and the associated increase in internal pressure, estimated to be 8MPa, is manifest by distinct spectral changes that differ from those induced by temperature alone. We conclude that the near-edge spectral shape of the oxygen K-edge is a sensitive probe of internal pressure, opening new possibilities for testing the validity of water models and providing new insight into the nature of hydrogen bonding in water.

  15. How Hydrogen Bond Redundancy Affects Protein Flexibility

    E-Print Network [OSTI]

    Naomi Fox; Filip Jagodzinski; Jeanne Hardy; Ileana Streinu

    Modeling a Protein as a BodyBarHinge and Associated Graph Main Question: Stability in proteins is the resistance to denaturation, or unfolding. A protein that is highly stable has a high tolerance to bonds breaking before unfolding; an unstable protein has less tolerance. In this study, we focus on the question, how many hydrogen bonds

  16. Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations

    SciTech Connect (OSTI)

    Pokorna, Sarka; Jurkiewicz, Piotr; Hof, Martin, E-mail: martin.hof@jh-inst.cas.cz [J. Heyrovský Institute of Physical Chemistry of the Academy of Sciences of the Czech Republic v.v.i., Dolejskova 3, 18223 Prague 8 (Czech Republic); Vazdar, Mario [Division of Organic Chemistry and Biochemistry, Rudjer Boškovi? Institute, P.O.B. 180, HR-10002 Zagreb (Croatia); Cwiklik, Lukasz [J. Heyrovský Institute of Physical Chemistry of the Academy of Sciences of the Czech Republic v.v.i., Dolejskova 3, 18223 Prague 8 (Czech Republic); Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6 (Czech Republic); Jungwirth, Pavel [Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6 (Czech Republic); Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland)

    2014-12-14T23:59:59.000Z

    Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on hydration and mobility of the phospholipid acylgroups. Exchange of H{sub 2}O with D{sub 2}O prolongs the lifetime of lipid-water and lipid-water-lipid interactions, which is reflected in a significantly slower TDFS kinetics. Combining TDFS measurements in H{sub 2}O and D{sub 2}O hydrated bilayers with atomistic molecular dynamics (MD) simulations provides a unique tool for characterization of the hydrogen bonding at the acylgroup level of lipid bilayers. In this work, we use this approach to study the influence of fluoride anions on the properties of cationic bilayers composed of trimethylammonium-propane (DOTAP). The results obtained for DOTAP are confronted with those for neutral phosphatidylcholine (DOPC) bilayers. Both in DOTAP and DOPC H{sub 2}O/D{sub 2}O exchange prolongs hydrogen-bonding lifetime and does not disturb bilayer structure. These results are confirmed by MD simulations. TDFS experiments show, however, that for DOTAP this effect is cancelled in the presence of fluoride ions. We interpret these results as evidence that strongly hydrated fluoride is able to steal water molecules that bridge lipid carbonyls. Consequently, when attracted to DOTAP bilayer, fluoride disrupts the local hydrogen-bonding network, and the differences in TDFS kinetics between H{sub 2}O and D{sub 2}O hydrated bilayers are no longer observed. A distinct behavior of fluoride is also evidenced by MD simulations, which show different lipid-ion binding for Cl{sup ?} and F{sup ?}.

  17. Watching Hydrogen Bonds Break: A Transient Absorption Study of Water Tobias Steinel, John B. Asbury, Junrong Zheng, and M. D. Fayer*

    E-Print Network [OSTI]

    Fayer, Michael D.

    Watching Hydrogen Bonds Break: A Transient Absorption Study of Water Tobias Steinel, John B. Asbury of picoseconds, observe hydrogen bond breaking and monitor the equilibration of the hydrogen bond network in water. In addition, the vibrational lifetime, the time constant for hydrogen bond breaking, and the rate

  18. Hydrogen Bond Switching among Flavin and Amino Acid Side Chains in the BLUF Photoreceptor Observed by Ultrafast Infrared Spectroscopy

    E-Print Network [OSTI]

    van Stokkum, Ivo

    Hydrogen Bond Switching among Flavin and Amino Acid Side Chains in the BLUF Photoreceptor Observed hydrogen-bond network with nearby amino acid side chains, including a highly conserved tyrosine and glutamine. The participation of particular amino acid side chains in the ultrafast hydrogen-bond switching

  19. Hydrogen Bond Switching among Flavin and Amino Acids Determines the Nature of Proton-Coupled Electron Transfer in BLUF

    E-Print Network [OSTI]

    van Stokkum, Ivo

    Hydrogen Bond Switching among Flavin and Amino Acids Determines the Nature of Proton results from a hydrogen bond switch between the flavin and its surrounding amino acids that preconfigures a rearrangement of the hydrogen bond network around the flavin takes place leading to a 10-15 nm red shift

  20. Analysis of C H...O hydrogen bonds

    E-Print Network [OSTI]

    Babu, M. Madan

    1 Analysis of C H...O hydrogen bonds in high resolution protein crystal structures from the PDB 1.4 Identification of C-H...O hydrogen bonds............................................. 1.4.1 The definition of a C-H...O hydrogen bond.................................... 1.4.2 Fixing the hydrogen and measuring the parameters

  1. Water Dynamics in Nafion Fuel Cell Membranes: The Effects of Confinement and Structural Changes on the Hydrogen Bond Network

    E-Print Network [OSTI]

    Fayer, Michael D.

    Water Dynamics in Nafion Fuel Cell Membranes: The Effects of Confinement and Structural Changes emissions energy source is hydrogen. Hydrogen powered vehicles using polymer electrolyte membrane fuel cells and hydrophilic aggregates.1-4 Hydrogen fuel cells operate through the oxidation of hydrogen gas at the anode

  2. Hydrogen Bonding DOI: 10.1002/anie.200501349

    E-Print Network [OSTI]

    Simons, Jack

    systems[5­13] and crystal engineering.[14­18] Most C�H···O hydrogen bonds have been observed for the soHydrogen Bonding DOI: 10.1002/anie.200501349 Observation of Weak C�H···O Hydrogen Bonding to Unactivated Alkanes** Xue-Bin Wang, Hin-Koon Woo, Boggavarapu Kiran, and Lai-Sheng Wang* The hydrogen bond

  3. Hydrogen Bonding Penalty upon Ligand Binding Hongtao Zhao, Danzhi Huang*

    E-Print Network [OSTI]

    Caflisch, Amedeo

    Hydrogen Bonding Penalty upon Ligand Binding Hongtao Zhao, Danzhi Huang* Department of Biochemistry, University of Zurich, Zurich, Switzerland Abstract Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change

  4. Energetics of hydrogen bonds in peptides Sheh-Yi Sheu*

    E-Print Network [OSTI]

    Sheu, Sheh-Yi

    for water. We find that the activation energy for the rupture of the hydrogen bond in a -sheet under calculation can be useful for the prediction of hydrogen bond strengths in various environments of interest extensively to calculate free energy changes caused by hydrogen bond rupture. Here the water environment

  5. Hydrogen bond reorganization and vibrational relaxation in water studied with ultrafast infrared spectroscopy

    E-Print Network [OSTI]

    Nicodemus, Rebecca Anne

    2011-01-01T23:59:59.000Z

    Water consists of an extended hydrogen bond network that is constantly evolving. More than just a description of the time averaged structure is necessary to understand any process that occurs in water. In this thesis we ...

  6. Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy

    E-Print Network [OSTI]

    Nicodemus, Rebecca A.

    We use temperature-dependent ultrafast infrared spectroscopy of dilute HOD in H2O to study the picosecond reorganization of the hydrogen bond network of liquid water. Temperature-dependent two-dimensional infrared (2D IR), ...

  7. Hydrogen Bond Breaking and Reformation in Alcohol Oligomers Following Vibrational Relaxation of a Non-Hydrogen-Bond Donating Hydroxyl Stretch

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Breaking and Reformation in Alcohol Oligomers Following Vibrational Relaxation of a Non-Hydrogen-Bond Donating Hydroxyl Stretch K. J. Gaffney, I. R. Piletic, and M. D. Fayer* Department measured with ultrafast infrared pump-probe experiments. Non-hydrogen-bond donating OD stretches (2690 cm-1

  8. Anesthesia cutoff phenomenon: Interfacial hydrogen bonding

    SciTech Connect (OSTI)

    Chiou, J.S.; Ma, S.M.; Kamaya, H.; Ueda, I. (Univ. of Utah School of Medicine, Salt Lake City (USA))

    1990-05-04T23:59:59.000Z

    Anesthesia cutoff refers to the phenomenon of loss of anesthetic potency in a homologous series of alkanes and their derivatives when their sizes become too large. In this study, hydrogen bonding of 1-alkanol series (ethanol to eicosanol) to dipalmitoyl-L-alpha-phosphatidylcholine (DPPC) was studied by Fourier transform infrared spectroscopy (FTIR) in DPPC-D2O-in-CCl4 reversed micelles. The alkanols formed hydrogen bonds with the phosphate moiety of DPPC and released the DPPC-bound deuterated water, evidenced by increases in the bound O-H stretching signal of the alkanol-DPPC complex and also in the free O-D stretching band of unbound D2O. These effects increased according to the elongation of the carbon chain of 1-alkanols from ethanol (C2) to 1-decanol (C10), but suddenly almost disappeared at 1-tetradecanol (C14). Anesthetic potencies of these alkanols, estimated by the activity of brine shrimps, were linearly related to hydrogen bond-breaking activities below C10 and agreed with the FTIR data in the cutoff at C10.

  9. Hydrogen incorporation in stishovite at high pressure and symmetric hydrogen bonding in N-AlOOH

    E-Print Network [OSTI]

    Stixrude, Lars

    Hydrogen incorporation in stishovite at high pressure and symmetric hydrogen bonding in N significant amounts of hydrogen in stishovite under lower-mantle conditions. The enthalpy of solution pressure and temperature. We predict asymmetric hydrogen bonding in the stishovite^N-AlOOH solid solution

  10. Ion Hydration and Associated Defects in Hydrogen Bond Network of Water: Observation of Reorientationally Slow Water Molecules Beyond First Hydration Shell in Aqueous Solutions of MgCl$_2$

    E-Print Network [OSTI]

    Upayan Baul; Satyavani Vemparala

    2014-12-18T23:59:59.000Z

    Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations reveal that the presence of magnesium chloride (MgCl$_2$) induces perturbations in the hydrogen bond network of water leading to the formation of bulk-like domains with \\textquoteleft defect sites\\textquoteright~on boundaries of such domains: water molecules at such defect sites have less number of hydrogen bonds than those in bulk water. Reorientational autocorrelation functions for dipole vectors of such defect water molecules are computed at different concentrations of ions and compared with system of pure water. Earlier experimental and simulation studies indicate significant differences in reorientational dynamics for water molecules in the first hydration shell of many dissolved ions. Results of this study suggest that defect water molecules, which are beyond the first hydration shells of ions, also experience significant slowing down of reorientation times as a function of concentration in the case of MgCl$_2$. However, addition of cesium chloride(CsCl) to water does not perturb the hydrogen bond network of water significantly even at higher concentrations. This difference in behavior between MgCl$_2$ and CsCl is consistent with the well-known Hofmeister series.

  11. Proton Transfer and Hydrogen Bonding in Chemical and Biological

    E-Print Network [OSTI]

    Amrhein, Valentin

    Proton Transfer and Hydrogen Bonding in Chemical and Biological Systems: A Force Field Approach and support. i #12;ii #12;Abstract Proton transfer and hydrogen bonds are fundamental for the function be regarded as incipient proton transfer reactions, so theoretically they can be de- scribed in unitary way

  12. Semi-flexible hydrogen-bonded and non-hydrogen bonded lattice polymers

    E-Print Network [OSTI]

    J Krawczyk; AL Owczarek; T Prellberg

    2008-07-06T23:59:59.000Z

    We investigate the addition of stiffness to the lattice model of hydrogen-bonded polymers in two and three dimensions. We find that, in contrast to polymers that interact via a homogeneous short-range interaction, the collapse transition is unchanged by any amount of stiffness: this supports the physical argument that hydrogen bonding already introduces an effective stiffness. Contrary to possible physical arguments, favouring bends in the polymer does not return the model's behaviour to that comparable to the semi-flexible homogeneous interaction model, where the canonical $\\theta$-point occurs for a range of parameter values. In fact, for sufficiently large bending energies the crystal phase disappears altogether, and no phase transition of any type occurs. We also compare the order-disorder transition from the globule phase to crystalline phase in the semi-flexible homogeneous interaction model to that for the fully-flexible hybrid model with both hydrogen and non-hydrogen like interactions. We show that these phase transitions are of the same type and are a novel polymer critical phenomena in two dimensions. That is, it is confirmed that in two dimensions this transition is second-order, unlike in three dimensions where it is known to be first order. We also estimate the crossover exponent and show that there is a divergent specific heat, finding $\\phi=0.7(1)$ or equivalently $\\alpha=0.6(2)$. This is therefore different from the $\\theta$ transition, for which $\\alpha=-1/3$.

  13. Hydrogen Bonding Increases Packing Density in the Protein Interior

    E-Print Network [OSTI]

    Hydrogen Bonding Increases Packing Density in the Protein Interior David Schell,1,2 Jerry Tsai,1 J System Health Science Center, College Station, Texas 77843-1114 ABSTRACT The contribution of hydrogen to the stability, but experimental studies show that bury- ing polar groups, especially those that are hydrogen

  14. A new hydrogen-bonding potential for the design of proteinRNA interactions predicts specific

    E-Print Network [OSTI]

    Baker, David

    A new hydrogen-bonding potential for the design of protein­RNA interactions predicts specific-dependent hydrogen-bonding potential based on the statistical analysis of hydrogen-bonding geometries of hydrogen-bonding atom pairs at protein­ nucleic acid interfaces. A scoring function based on the hydrogen

  15. Mpemba paradox: Hydrogen bond memory and water-skin supersolidity

    E-Print Network [OSTI]

    Chang Q Sun

    2015-01-05T23:59:59.000Z

    Numerical reproduction of measurements, experimental evidence for skin super-solidity and hydrogen-bond memory clarified that Mpemba paradox integrates the heat emission-conduction-dissipation dynamics in the source-path-drain cycle system.

  16. Spectroscopic investigations of hydrogen bond dynamics in liquid water

    E-Print Network [OSTI]

    Fecko, Christopher J., 1975-

    2004-01-01T23:59:59.000Z

    Many of the remarkable physical and chemical properties of liquid water are due to the strong influence hydrogen bonds have on its microscopic dynamics. However, because of the fast timescales involved, there are relatively ...

  17. Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical Exchange Spectroscopy

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Migration between Molecular Sites Observed with Ultrafast 2D IR Chemical ExchangeVed: January 12, 2010 Hydrogen-bonded complexes between phenol and phenylacetylene are studied using ultrafast hydrogen bonding acceptor sites (phenyl or acetylene) that compete for hydrogen bond donors in solution

  18. Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH,,,O-and OH,,,O-Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate

    E-Print Network [OSTI]

    Goddard III, William A.

    Intramolecular Hydrogen Bonding in Disubstituted Ethanes. A Comparison of NH,,,O- and OH,,,O- Hydrogen Bonding through Conformational Analysis of 4-Amino-4-oxobutanoate (succinamate) and Monohydrogen 1 of amide NH,,,O- and carboxyl OH,,,O- hydrogen bonds were investigated via conformational analysis

  19. The Hydrogen Bonding of Cytosinewith Guanine:Calorimetric and`H-NMR Analysis

    E-Print Network [OSTI]

    Williams, Loren

    The Hydrogen Bonding of Cytosinewith Guanine:Calorimetric and`H-NMR Analysis of the Molecular of hydrogen-bondformation between guanine (G) and cytusine (C) in o-dichloro- benzene and in chloroformat 25°C forming hydrogen bonds. Consequently, hydrogen-bond formation in our system is primarily between the bases

  20. Subangstrom Crystallography Reveals that Short Ionic Hydrogen Bonds, and Not a His-Asp Low-Barrier Hydrogen

    E-Print Network [OSTI]

    Agard, David

    Subangstrom Crystallography Reveals that Short Ionic Hydrogen Bonds, and Not a His-Asp Low-Barrier Hydrogen Bond, Stabilize the Transition State in Serine Protease Catalysis Cynthia N. Fuhrmann, Matthew D that destabilizes the His57-Ser195 hydrogen bond, preventing the back-reaction. In both structures the His57-Asp102

  1. Molecular dynamics of gas phase hydrogen-bonded complexes

    E-Print Network [OSTI]

    Wofford, Billy Alan

    1987-01-01T23:59:59.000Z

    . These analyses have permitted the calculation of an approximate stretching harmonic force field for the hydrogen-bound heterodimer HCN---HF. In addition, a new technique is developed to determine both the ground state and equilibrium dissociation energies... OF FIGURES. CHAPTER I. INTRODUCTION. CHAPTER II. MOLECULAR DYNAMICS IN HYDROGEN-BONDED INTERACTIONS: A PRELIMINARY EXPERIMENTALLY DETERMINED HARMONIC STRETCHING FORCE FIELD FOR HCN---HF. Introduction. Experimental Calculations. 10 Discussion. 19...

  2. Quantum Confinement in Hydrogen Bond of DNA and RNA

    E-Print Network [OSTI]

    da Silva dos Santos; Elso Drigo Filho; Regina Maria Ricotta

    2015-02-09T23:59:59.000Z

    The hydrogen bond is a fundamental ingredient to stabilize the DNA and RNA macromolecules. The main contribution of this work is to describe quantitatively this interaction as a consequence of the quantum confinement of the hydrogen. The results for the free and confined system are compared with experimental data. The formalism to compute the energy gap of the vibration motion used to identify the spectrum lines is the Variational Method allied to Supersymmetric Quantum Mechanics.

  3. Quantum Confinement in Hydrogen Bond of DNA and RNA

    E-Print Network [OSTI]

    Santos, da Silva dos; Ricotta, Regina Maria

    2015-01-01T23:59:59.000Z

    The hydrogen bond is a fundamental ingredient to stabilize the DNA and RNA macromolecules. The main contribution of this work is to describe quantitatively this interaction as a consequence of the quantum confinement of the hydrogen. The results for the free and confined system are compared with experimental data. The formalism to compute the energy gap of the vibration motion used to identify the spectrum lines is the Variational Method allied to Supersymmetric Quantum Mechanics.

  4. Water inertial reorientation: Hydrogen bond strength and the angular potential

    E-Print Network [OSTI]

    Fayer, Michael D.

    Water inertial reorientation: Hydrogen bond strength and the angular potential David E. Moilanen) The short-time orientational relaxation of water is studied by ultrafast infrared pump-probe spectroscopy with recent molecular dynamics simulations employing the simple point charge-extended water model at room

  5. alteredintramolecular hydrogen-bonding pattern: Topics by E-print...

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

    alteredintramolecular hydrogen-bonding pattern First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1...

  6. The contribution of tyrosine water=hydrogen bonds to protein stability

    E-Print Network [OSTI]

    Bechert, Charles John

    2013-02-22T23:59:59.000Z

    studied: RNase Sa (Tyr 30, 49, 55, 81 ? v Phc). Studying the RNasc Sa mutanls will allow us to compare the importance of intramolccular hydrogen bonds involving other groups within I. he protein versus intermolecular hydrogen bonds involving buried HTO...

  7. Displacement of the proton in hydrogen-bonded complexes of hydrogen fluoride by beryllium and magnesium ions

    SciTech Connect (OSTI)

    McDowell, Sean A. C. [Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus (Barbados)

    2009-05-14T23:59:59.000Z

    The displacement of the proton by a beryllium ion and by a magnesium ion from hydrogen-bonded complexes of hydrogen fluoride, of varying hydrogen bond strengths, was investigated theoretically using ab initio methods. Stable metal-containing species were obtained from all of the hydrogen-bonded complexes regardless of the strength of the hydrogen bond. It was found that the beryllium ion was energetically very effective in displacing the proton from hydrogen bonds, whereas the magnesium ion was unable to do so. The high stability of the beryllium-containing complexes is mainly due to the strong electrostatic bonding between the beryllium and fluoride atoms. This work supports the recent finding from a multidisciplinary bioinorganic study that beryllium displaces the proton in many strong hydrogen bonds.

  8. Mixed valency and electronic structure in self-assembled monolayers, self-exchange, and hydrogen bonded assemblies

    E-Print Network [OSTI]

    Goeltz, John Christopher

    2011-01-01T23:59:59.000Z

    P. ”Mixed valency across hydrogen bonds” J. Am. Chem. Soc.6 Mixed valency across hydrogen bonds: a more completeMixed valency across hydrogen bonds,” by John C. Goeltz and

  9. Hydrogen Bond Dissociation and Reformation in Methanol Oligomers Following Hydroxyl Stretch Relaxation

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Dissociation and Reformation in Methanol Oligomers Following Hydroxyl Stretch, 2002 Vibrational relaxation and hydrogen bond dynamics in methanol-d dissolved in CCl4 have been-d molecules both accepting and donating hydrogen bonds at 2500 cm-1 . Following vibrational relaxation

  10. Hydrogen bond dynamics in the active site of photoactive yellow protein

    E-Print Network [OSTI]

    Herschlag, Dan

    Hydrogen bond dynamics in the active site of photoactive yellow protein Paul A. Sigala, Mark A for review February 5, 2009) Hydrogen bonds play major roles in biological structure and function. Nonetheless, hydrogen-bonded protons are not typically observed by X-ray crystallography, and most structural

  11. Hydrogen bond breaking probed with multidimensional stimulated vibrational echo correlation spectroscopy

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen bond breaking probed with multidimensional stimulated vibrational echo correlation September 2003 Hydrogen bond population dynamics are extricated with exceptional detail using ultrafast ( 50 of methanol­OD oligomers in CCl4 . Hydrogen bond breaking makes it possible to acquire data for times much

  12. Hydrogen bond dynamics in membrane protein function Ana-Nicoleta Bondar a,

    E-Print Network [OSTI]

    White, Stephen

    Review Hydrogen bond dynamics in membrane protein function Ana-Nicoleta Bondar a, , Stephen H 30 November 2011 Available online 8 December 2011 Keywords: Membrane protein structure Hydrogen bond Membrane protein dynamics Lipid­protein interactions Changes in inter-helical hydrogen bonding

  13. Ionwater hydrogen-bond switching observed with 2D IR vibrational echo chemical

    E-Print Network [OSTI]

    Fayer, Michael D.

    Ion­water hydrogen-bond switching observed with 2D IR vibrational echo chemical exchange for review November 8, 2008) The exchange of water hydroxyl hydrogen bonds between anions and water oxygens of anion­ water hydroxyl hydrogen bond switching under thermal equilib- rium conditions as Taw 7 1 ps. Pump

  14. Extent of Hydrogen-Bond Protection in Folded Proteins: A Constraint on Packing Architectures

    E-Print Network [OSTI]

    Berry, R. Stephen

    Extent of Hydrogen-Bond Protection in Folded Proteins: A Constraint on Packing Architectures Ariel structuring and ultimately exclusion of water by hydrophobes surrounding backbone hydrogen bonds turn hydrophobes yields an optimal hydrogen-bond stabilization. This motif is shown to be nearly ubiquitous

  15. Ligand Binding to the Pregnane X Receptor by Geometric Matching of Hydrogen Bonds

    E-Print Network [OSTI]

    North Carolina at Chapel Hill, University of

    space. Hydrogen bonds have been used in FlexX [3] as part of a more complete energy function. Our conformations to PXR based on hydrogen bond geometry and use them as a starting point for ranking ligands aspect of the energy function, the hydrogen bonds, in order to identify the discriminating factor

  16. Native Hydrogen Bonds in a Molten Globule: The Apoflavodoxin Thermal Intermediate

    E-Print Network [OSTI]

    Sancho, Javier

    Native Hydrogen Bonds in a Molten Globule: The Apoflavodoxin Thermal Intermediate MarõÂa P. IruÂn1 in surface- exposed hydrogen bonds connecting secondary-structure elements in the native protein. All hydrogen bonds analysed are formed in the molten globule intermediate, either with native strength

  17. A CH O Hydrogen Bond Stabilized Polypeptide Chain Reversal Motif at the C Terminus of Helices

    E-Print Network [OSTI]

    Babu, M. Madan

    A C­H· · ·O Hydrogen Bond Stabilized Polypeptide Chain Reversal Motif at the C Terminus of Helices of Science Bangalore 560012, India The serendipitous observation of a C­H· · ·O hydrogen bond mediated­N hydrogen bond involving the side- chain of residue T 2 4 and the N­H group of residue T þ 3. In as many

  18. Effect of quantum nuclear motion on hydrogen bonding

    SciTech Connect (OSTI)

    McKenzie, Ross H., E-mail: r.mckenzie@uq.edu.au; Bekker, Christiaan [School of Mathematics and Physics, University of Queensland, Brisbane 4072 (Australia)] [School of Mathematics and Physics, University of Queensland, Brisbane 4072 (Australia); Athokpam, Bijyalaxmi; Ramesh, Sai G. [Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012 (India)] [Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012 (India)

    2014-05-07T23:59:59.000Z

    This work considers how the properties of hydrogen bonded complexes, X–H?Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O–H?O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4 ? 3.0 Å, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X–H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends.

  19. Effect of hydrogen bond cooperativity on the behavior of water

    E-Print Network [OSTI]

    Kevin Stokely; Marco G. Mazza; H. Eugene Stanley; Giancarlo Franzese

    2009-08-27T23:59:59.000Z

    Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios best describes water, as there is no definitive experimental test. Here we address both open issues within the framework of a microscopic cell model by performing a study combining mean field calculations and Monte Carlo simulations. We show that a common physical mechanism underlies each of the four scenarios, and that two key physical quantities determine which of the four scenarios describes water: (i) the strength of the directional component of the hydrogen bond and (ii) the strength of the cooperative component of the hydrogen bond. The four scenarios may be mapped in the space of these two quantities. We argue that our conclusions are model-independent. Using estimates from experimental data for H bond properties the model predicts that the low-temperature phase diagram of water exhibits a liquid--liquid critical point at positive pressure.

  20. Chemical bonding of hydrogen molecules to transition metal complexes

    SciTech Connect (OSTI)

    Kubas, G.J.

    1990-01-01T23:59:59.000Z

    The complex W(CO){sub 3}(PR{sub 3}){sub 2}(H{sub 2}) (CO = carbonyl; PR{sub 3} = organophosphine) was prepared and was found to be a stable crystalline solid under ambient conditions from which the hydrogen can be reversibly removed in vacuum or under an inert atmosphere. The weakly bonded H{sub 2} exchanges easily with D{sub 2}. This complex represents the first stable compound containing intermolecular interaction of a sigma-bond (H-H) with a metal. The primary interaction is reported to be donation of electron density from the H{sub 2} bonding electron pair to a vacant metal d-orbital. A series of complexes of molybdenum of the type Mo(CO)(H{sub 2})(R{sub 2}PCH{sub 2}CH{sub 2}PR{sub 2}){sub 2} were prepared by varying the organophosphine substitutent to demonstrate that it is possible to bond either dihydrogen or dihydride by adjusting the electron-donating properties of the co-ligands. Results of infrared and NMR spectroscopic studies are reported. 20 refs., 5 fig.

  1. Chemical bond and entanglement of electrons in the hydrogen molecule

    E-Print Network [OSTI]

    Nikos Iliopoulos; Andreas F. Terzis

    2014-08-01T23:59:59.000Z

    We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination of atomic orbitals and the con?guration interaction methods we describe the electronic wavefunction of the ground state of the H2 molecule. Moreover, we managed to ?find a rather simple analytic expression for the concurrence (the most used measure of quantum entanglement) of the two electrons when the molecule is in its lowest energy. We have found that concurrence does not really show any relation to the construction of the chemical bond.

  2. The C OH O hydrogen bond: A determinant of stability and specificity

    E-Print Network [OSTI]

    Senes, Alessandro

    recovered by hydro- gen bond formation, so hydrogen bonds provide a small or even unfavorable net energy hydro- gen bond has been unclear and its interaction energy has been believed to be small. Recently that apparent carbon hydro- gen bonds cluster frequently at glycine-, serine-, and threonine-rich packing

  3. Hydrogen Bonding, H-D Exchange, and Molecular Mobility in Thin...

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

    Bonding, H-D Exchange, and Molecular Mobility in Thin Water Films on TiO2(110). Hydrogen Bonding, H-D Exchange, and Molecular Mobility in Thin Water Films on TiO2(110). Abstract:...

  4. Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues

    SciTech Connect (OSTI)

    Beletskiy, Evgeny V.; Schmidt, Jacob C.; Wang, Xue B.; Kass, Steven R.

    2012-11-14T23:59:59.000Z

    Enzymes and their mimics use hydrogen bonds to catalyze chemical transformations. Small molecule transition state analogs of oxyanion holes are characterized by gas phase IR and photoelectron spectroscopy and their binding constants in acetonitrile. As a result, a new class of hydrogen bond catalysts is proposed (OH donors that can contribute three hydrogen bonds to a single functional group) and demonstrated in a Friedel-Crafts reaction.

  5. Metal-and hydrogen-bonding competition during water absorption on Pd(111) and Ru(0001)

    SciTech Connect (OSTI)

    Tatarkhanov, Mouslim; Ogletree, D. Frank; Rose, Franck; Mitsui, Toshiyuki; Fomin, Evgeny; Rose, Mark; Cerda, Jorge I.; Salmeron, Miquel

    2009-09-03T23:59:59.000Z

    The initial stages of water adsorption on the Pd(111) and Ru(0001) surfaces have been investigated experimentally by Scanning Tunneling Microscopy in the temperature range between 40 K and 130 K, and theoretically with Density Functional Theory (DFT) total energy calculations and STM image simulations. Below 125 K water dissociation does not occur at any appreciable rate and only molecular films are formed. Film growth starts by the formation of flat hexamer clusters where the molecules bind to the metal substrate through the O-lone pair while making H-bonds with neighboring molecules. As coverage increases, larger networks of linked hexagons are formed with a honeycomb structure, which requires a fraction of the water molecules to have their molecular plane perpendicular to the metal surface with reduced water-metal interaction. Energy minimization favors the growth of networks with limited width. As additional water molecules adsorb on the surface they attach to the periphery of existing islands, where they interact only weakly with the metal substrate. These molecules hop along the periphery of the clusters at intermediate temperatures. At higher temperatures they bind to the metal to continue the honeycomb growth. The water-Ru interaction is significantly stronger than the water-Pd interaction, which is consistent with the greater degree of hydrogen-bonded network formation and reduced water-metal bonding observed on Pd relative to Ru.

  6. Hydrogen Bond Lifetimes and Energetics for Solute/Solvent Complexes Studied with 2D-IR Vibrational Echo Spectroscopy

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen Bond Lifetimes and Energetics for Solute/Solvent Complexes Studied with 2D-IR Vibrational@stanford.edu Abstract: Weak hydrogen-bonded solute/solvent complexes are studied with ultrafast two the dissociation and formation rates of the hydrogen-bonded complexes. The dissociation rates of the weak hydrogen

  7. Structure and function of circadian clock proteins and deuterium isotope effects in nucleic acid hydrogen bonds

    E-Print Network [OSTI]

    Vakonakis, Ioannis

    2005-08-29T23:59:59.000Z

    -terminal domain. Hydrogen bonds are of paramount importance in nucleic acid structure and function. Here we show that changes in the width and anharmonicity of vibrational potential energy wells of hydrogen bonded groups can be measured in nucleic acids and can...

  8. DOI: 10.1002/adma.200602099 Competitive Hydrogen Bonding in p-Stacked Oligomers**

    E-Print Network [OSTI]

    Rochefort, Alain

    DOI: 10.1002/adma.200602099 Competitive Hydrogen Bonding in p-Stacked Oligomers** By Alain, such as light-emitting diodes, field- effect transistors, and photovoltaic cells.[1] Although such mate- rials by multiple amide functional groups with the ability to form hydrogen bonds.[5] Thus, one can sig- nificantly

  9. MOLECULAR PHYSICS, 1999, VOL. 97, NO. 7, 897 905 Dynamics and hydrogen bonding in liquid ethanol

    E-Print Network [OSTI]

    Saiz, Leonor

    MOLECULAR PHYSICS, 1999, VOL. 97, NO. 7, 897± 905 Dynamics and hydrogen bonding in liquid ethanol L of liquid ethanol at three temperatures have been carried out. The hydrogen bonding states of ethanol measurements of the frequency-dependent dielectric permittivity of liquid ethanol. 1. Introduction A detailed

  10. Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis

    E-Print Network [OSTI]

    Wang, Bo; Dai, Xing; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin

    2015-01-01T23:59:59.000Z

    The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs) crossing the O and H atoms of the hydrogen-bond in water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. These results illustrate the covalent-like character of the hydrogen bond between water molecules, which contributes to the essential understanding of ice, liquid water, related materials, and life sciences.

  11. A C-H...O Hydrogen Bond Stabilized Polypeptide Chain Reversal Motif

    E-Print Network [OSTI]

    Babu, M. Madan

    A C-H...O Hydrogen Bond Stabilized Polypeptide Chain Reversal Motif at the C-terminus of Helices between the C atom of residue Ala 4 (T-4) and the backbone oxygen atom of DLeu 9. The C-H...O hydrogen Nitrogenase MoFe protein (PDB: 1qh8). The N-H...O hydrogen bond parameters are: O...N = 3.19Ã?; O...H = 2.48 Ã?

  12. C-H..O Hydrogen Bonds in Minor Groove of A-tracts in DNA Double Helices

    E-Print Network [OSTI]

    Bansal, Manju

    C-H..O Hydrogen Bonds in Minor Groove of A-tracts in DNA Double Helices Anirban Ghosh and Manju-pair as well as cross-strand C-H..O hydrogen bonds in the minor groove. The C2-H2..O2 hydrogen bonds within leads to a narrow minor groove in these regions. # 1999 Academic Press Keywords: C-H..O hydrogen bonds

  13. Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Alexei Khalizov, and Renyi Zhang*

    E-Print Network [OSTI]

    Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors, water, and ammonia. A central feature of the complexes is the presence of two hydrogen bonds. Organic acid-sulfuric acid complexes show one strong and one medium-strength hydrogen bond whereas

  14. Hydrogen Bonds Involved in Binding the Qi-site Semiquinone in the bc1 Complex, Identified through Deuterium Exchange

    E-Print Network [OSTI]

    Crofts, Antony R.

    Hydrogen Bonds Involved in Binding the Qi-site Semiquinone in the bc1 Complex, Identified through them. The strength of interactions indicates that the protons are involved in hydrogen bonds with SQ. The hyperfine cou- plings differ from values typical for in-plane hydrogen bonds previously observed in model

  15. Hydrogen bonding preference of equatorial versus axial hydroxyl groups in pyran and cyclohexane rings in organic crystals

    E-Print Network [OSTI]

    de Gispert, Adrià

    Paper Hydrogen bonding preference of equatorial versus axial hydroxyl groups in pyran of the hydrogen bonding counts in crystalline pyranose monosaccharides, we noticed that equatorial hydroxyls formed more hydrogen bonds, on average, than axial groups. A survey of the Cambridge Structural Database

  16. Ultrafast conversions between hydrogen bonded structures in liquid water observed by femtosecond x-ray spectroscopy

    SciTech Connect (OSTI)

    Wen, Haidan; Huse, Nils; Schoenlein, Robert W.; Lindenberg, Aaron M.

    2010-05-01T23:59:59.000Z

    We present the first femtosecond soft x-ray spectroscopy in liquids, enabling the observation of changes in hydrogen bond structures in water via core-hole excitation. The oxygen K-edge of vibrationally excited water is probed with femtosecond soft x-ray pulses, exploiting the relation between different water structures and distinct x-ray spectral features. After excitation of the intramolecular OH stretching vibration, characteristic x-ray absorption changes monitor the conversion of strongly hydrogen-bonded water structures to more disordered structures with weaker hydrogen-bonding described by a single subpicosecond time constant. The latter describes the thermalization time of vibrational excitations and defines the characteristic maximum rate with which nonequilibrium populations of more strongly hydrogen-bonded water structures convert to less-bonded ones. On short time scales, the relaxation of vibrational excitations leads to a transient high-pressure state and a transient absorption spectrum different from that of statically heated water.

  17. Hydrogen-bond equilibria and life times in a supercooled monohydroxy alcohol

    E-Print Network [OSTI]

    C. Gainaru; S. Kastner; F. Mayr; P. Lunkenheimer; S. Schildmann; H. J. Weber; W. Hiller; A. Loidl; R. Böhmer

    2011-06-29T23:59:59.000Z

    Dielectric loss spectra covering 13 decades in frequency were collected for 2-ethyl-1-hexanol, a monohydroxy alcohol that exhibits a prominent Debye-like relaxation, typical for several classes of hydrogen-bonded liquids. The thermal variation of the dielectric absorption amplitude agrees well with that of the hydrogen-bond equilibrium population, experimentally mapped out using near infrared (NIR) and nuclear magnetic resonance (NMR) measurements. Despite this agreement, temperature-jump NIR spectroscopy reveals that the hydrogen-bond switching rate does not define the frequency position of the prominent absorption peak. This contrasts with widespread notions and models based thereon, but is consistent with a recent approach.

  18. E-Print Network 3.0 - amide bonds stabilize Sample Search Results

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

    Amide-Amide and Amide-Water Hydrogen Bonds Summary: Bonds: Implicationsfor Protein Folding and Stability Eric S.Eberhardt and Ronald T. Rained Department... folds, many of...

  19. Hydrogen Bond Rearrangements in Water Probed with Temperature-Dependent 2D IR

    E-Print Network [OSTI]

    Nicodemus, Rebecca A.

    We use temperature-dependent two-dimensional infrared spectroscopy (2D IR) of dilute HOD in H2O to investigate hydrogen bond rearrangements in water. The OD stretching frequency is sensitive to its environment, and loss ...

  20. The Development of Werner-type Cobalt Complexes in Enantioselective Hydrogen Bond Mediated Catalysis

    E-Print Network [OSTI]

    Lewis, Kyle

    2013-12-03T23:59:59.000Z

    _(f)^(-) and ?-[Co((S,S)-dpen)_(3)]^(3+) 2X^(–) Bar^( –)(X = Cl^(–), BF_(4)^(–), PF_(6)^(–)). These Werner complexes were then applied as hydrogen bond mediating catalysts for enantioselective Michael additions of dialkyl malonates to nitroolefins...

  1. Observation of Weak C-H...O Hydrogen Bonding by Unactivated Alkanes...

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

    structures at low temperatures due to weak C-H…O hydrogen bonding between the terminal CH3 and CO2- groups for n?5. Temperature-dependent studies showed that the folding...

  2. A Computational Study of Hydrogen-bonded Molecular Crystals 

    E-Print Network [OSTI]

    Walker, Martin

    precision and often missing hydrogen atom location data. Traditionally the solution has been sought in neutron diffraction where hydrogen (deuterium) atoms scatter more intensely and so contribute more to the scattering pattern. This introduces another set...

  3. Channel Bonding in Cognitive Radio Wireless Sensor Networks

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Channel Bonding in Cognitive Radio Wireless Sensor Networks Mubashir Husain Rehmani, St-mail: rehmani@univ-mlv.fr, lohier@univ-mlv.fr, rachedi@univ-mlv.fr Abstract--Recently, wireless sensor networks, Wireless Multimedia Sensor Networks (WMSNs) have lot of new potential applications in different domains

  4. Isotopic fractionation in proteins as a measure of hydrogen bond length

    E-Print Network [OSTI]

    McKenzie, Ross H; Ramesh, Sai

    2015-01-01T23:59:59.000Z

    If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent it may preferentially exchange deuterium for hydrogen. This preference is due to the difference between the vibrational zero-point energy for hydrogen and deuterium. It is found that the associated fractionation factor $\\Phi$ is correlated with the strength of the intramolecular hydrogen bonds. This correlation has been used to determine the length of the H-bonds (donor-acceptor separation) in a diverse range of enzymes and has been argued to support the existence of short low-barrier H-bonds. Starting with a potential energy surface based on a simple diabatic state model for H-bonds we calculate $\\Phi$ as a function of the proton donor-acceptor distance $R$. For numerical results, we use a parameterization of the model for symmetric O-H.... O bonds. We consider the relative contributions of the O-H stretch vibration, O-H bend vibrations (both in plane and out of plane), tunnelling splitting effects at...

  5. Simultaneous photon absorption as a probe of molecular interaction and hydrogen-bond correlation in liquids

    E-Print Network [OSTI]

    Sander Woutersen

    2007-03-06T23:59:59.000Z

    We have investigated the simultaneous absorption of near-infrared photons by pairs of neighboring molecules in liquid methanol. Simultaneous absorption by two OH-stretching modes is found to occur at an energy higher than the sum of the two absorbing modes. This frequency shift arises from interaction between the modes, and its value has been used to determine the average coupling between neighboring methanol molecules. We find a rms coupling strength of 46+/-1 cm-1, much larger than can be explained from transition-dipole coupling, suggesting that hydrogen-bond mediated interactions between neighboring molecules play an important role in liquid methanol. The most important aspect of simultaneous vibrational absorption is that it allows for a quantitative investigation of hydrogen-bond cooperativity. We derive the extent to which the hydrogen-bond strengths of neighboring molecules are correlated by comparing the line shape of the absorption band caused by simultaneous absorption with that of the fundamental transition. Surprisingly, neighboring hydrogen bonds in methanol are found to be strongly correlated, and from the data we obtain a hydrogen-bond correlation coefficient of 0.69+/-0.12.

  6. Water dynamics: Relation between hydrogen bond bifurcations, molecular jumps, local density & hydrophobicity

    E-Print Network [OSTI]

    John Tatini Titantah; Mikko Karttunen

    2013-03-29T23:59:59.000Z

    Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. Here we employ ab initio Molecular Dynamics (AIMD) simulations over a wide temperature range. The total simulation time was approx 2 ns. Both bulk water and water in the presence of a small hydrophobic molecule were simulated. We show that large-angle jumps and bond bifurcations are fundamental properties of water dynamics and that they are intimately coupled to both local density and hydrogen bond stretch oscillations in scales from about 60 to a few hundred femtoseconds: Local density differences are the driving force for bond bifurcations and the consequent large-angle jumps. The jumps are intimately connected to the recently predicted energy asymmetry. Our analysis also appears to confirm the existence of the so-called negativity track provided by the lone pairs of electrons on the oxygen atom to enable water rotation.

  7. Blending Hydrogen into Natural Gas Pipeline Networks: A Review...

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

    Blending Hydrogen into Natural Gas Pipeline Networks: A Review of Key Issues Blending Hydrogen into Natural Gas Pipeline Networks: A Review of Key Issues The United States has 11...

  8. C-O Bond Activation and C-C Bond Formation Paths in Catalytic CO Hydrogenation

    E-Print Network [OSTI]

    Loveless, Brett

    2012-01-01T23:59:59.000Z

    Anderson, The Fischer-Tropsch and Related Synthesis, Wiley,Anderson, The Fischer-Tropsch and Related Synthesis, Wiley,C-C bond formation paths in Fischer-Tropsch synthesis are

  9. Water dimer hydrogen bond stretch, donor torsion overtone, and ``in-plane bend'' vibrations

    E-Print Network [OSTI]

    Cohen, Ronald C.

    Water dimer hydrogen bond stretch, donor torsion overtone, and ``in-plane bend'' vibrations Frank N. Brown Los Alamos National Laboratory, Los Alamos, New Mexico 87545 Heather A. Harker and Poul B. © 2003 American Institute of Physics. DOI: 10.1063/1.1614774 I. INTRODUCTION Water clusters have been

  10. Supporting Information Hydrogen Bonding in the Active Site of Ketosteroid Isomerase

    E-Print Network [OSTI]

    Herschlag, Dan

    Inductive Effects and Hydrogen Bond Coupling Philip Hanoian, Paul A. Sigala,§ Daniel Herschlag,§ and Sharon for pKSI D40N are shown above in Fig. S1. The spectrum for apo tKSI D40N (Fig. S3, below) was previously

  11. Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon-Hydrogen Bond Activation

    E-Print Network [OSTI]

    Goddard III, William A.

    @scripps.edu To capture the powerful potential of metal-mediated carbon- hydrogen (C-H) bond activation, it is essentialTransition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon, California Institute of Technology, Pasadena, California 91125, and The Scripps Research Institute, Jupiter

  12. Structural dynamics of hydrogen bonded methanol oligomers: Vibrational transient hole burning studies of spectral diffusion

    E-Print Network [OSTI]

    Fayer, Michael D.

    Structural dynamics of hydrogen bonded methanol oligomers: Vibrational transient hole burning resolved pump-probe experiments have been conducted on the deuterated hydroxyl stretch of methanol-d in a solution containing 0.8% methanol-d/23% methanol-h in carbon tetrachloride. Methanol-d molecules that both

  13. Hydrogen Bonding between Phenol and Acetonitrile Eugene S. Kryachko and Minh Tho Nguyen*

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    Hydrogen Bonding between Phenol and Acetonitrile Eugene S. Kryachko and Minh Tho Nguyen* Department of phenol, complexed with acetonitrile, as the latter concentration increases, via performing a thorough search of the potential energy surface of the interaction of phenol with acetonitrile at the modest MP2

  14. Hydrogen Adsorption Induces Interlayer Carbon Bond Formation in Supported

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogen and Fuel CellFew-Layer Graphene | Stanford

  15. Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution

    SciTech Connect (OSTI)

    Ji, Minbiao; /SLAC, PULSE /Stanford U., Phys. Dept.; Odelius3, Michael; /Stockholm U.; Gaffney1, K.J.; /aff SLAC, PULSE

    2010-06-11T23:59:59.000Z

    The mechanism for hydrogen bond (H-bond) switching in solution has remained subject to debate despite extensive experimental and theoretical studies. We have applied polarization-selective multidimensional vibrational spectroscopy to investigate the H-bond exchange mechanism in aqueous NaClO{sub 4} solution. The results show that a water molecule shifts its donated H-bonds between water and perchlorate acceptors by means of large, prompt angular rotation. Using a jump-exchange kinetic model, we extract an average jump angle of 49 {+-} 4{sup o}, in qualitative agreement with the jump angle observed in molecular dynamics simulations of the same aqueous NaClO{sub 4} solution.

  16. Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

    SciTech Connect (OSTI)

    Daidone, Isabella [University of Heidelberg; Neuweiler, H [University of Heidelberg; Doose, S [University of Heidelberg; Sauer, M [University of Heidelberg; Smith, Jeremy C [ORNL

    2010-12-01T23:59:59.000Z

    Characterization of the length dependence of end-to-end loop-closure kinetics in unfolded polypeptide chains provides an understanding of early steps in protein folding. Here, loop-closure in poly-glycine-serine peptides is investigated by combining single-molecule fluorescence spectroscopy with molecular dynamics simulation. For chains containing more than 10 peptide bonds loop-closing rate constants on the 20-100 nanosecond time range exhibit a power-law length dependence. However, this scaling breaks down for shorter peptides, which exhibit slower kinetics arising from a perturbation induced by the dye reporter system used in the experimental setup. The loop-closure kinetics in the longer peptides is found to be determined by the formation of intra-peptide hydrogen bonds and transient beta-sheet structure, that accelerate the search for contacts among residues distant in sequence relative to the case of a polypeptide chain in which hydrogen bonds cannot form. Hydrogen-bond-driven polypeptide-chain collapse in unfolded peptides under physiological conditions found here is not only consistent with hierarchical models of protein folding, that highlights the importance of secondary structure formation early in the folding process, but is also shown to speed up the search for productive folding events.

  17. Factors determining the pKa values of the ionizable groups in proteins: their intrinsic pKas and the effects of hydrogen bonding on buried carboxyl groups

    E-Print Network [OSTI]

    Thurlkill, Richard Lee

    2007-04-25T23:59:59.000Z

    that is not well understood is the effect of hydrogen bonds. The side chain carboxyl of Asp33 in RNase Sa is buried, forms 3 intramolecular hydrogen bonds, and has a pKa of 2.4 in the folded protein. One of these hydrogen bonds is to the side chain hydroxyl of Thr...

  18. CH O Hydrogen Bonds at Protein-Protein Interfaces*S Received for publication, May 8, 2002, and in revised form, July 8, 2002

    E-Print Network [OSTI]

    Luhua, Lai

    CH O Hydrogen Bonds at Protein-Protein Interfaces*S Received for publication, May 8, 2002, a statistical potential has been de- veloped to quantitatively describe the CH O hydrogen bonding interaction-protein interaction studies. The conventional hydrogen bonds of the type X­H Y (where X and Y N or O) have been widely

  19. Hydrogen Bonds, Water Rotation and Proton Mobility Liaisons Hydrog`ene, Rotation de l'eau et Mobilit'e du

    E-Print Network [OSTI]

    Agmon, Noam

    Hydrogen Bonds, Water Rotation and Proton Mobility Liaisons Hydrog`ene, Rotation de l'eau et H 3 O + est presque immo­ bilis'e par des liaisons hydrog`ene extrâ??emement fortes. Ces derni liaisons hydrog`ene de l'eau pure. Dans l'eau en dessous de 20 0 C, la rotation des mol'ecules est plus

  20. Note: Charge transfer in a hydrated peptide group is determined mainly by its intrinsic hydrogen-bond energetics

    SciTech Connect (OSTI)

    Mirkin, Noemi G.; Krimm, Samuel [LSA Biophysics, University of Michigan, 930 N. University Ave., Ann Arbor, Michigan 48109-1055 (United States)] [LSA Biophysics, University of Michigan, 930 N. University Ave., Ann Arbor, Michigan 48109-1055 (United States)

    2014-01-28T23:59:59.000Z

    Charge transfer in a hydrogen-bonded N-methylacetamide(H{sub 2}O){sub 3} system is obtained from ?B97X-D/6-31++G** and CHelpG atomic charge calculations of individual peptide-water interactions as well as that of the entire complex. In the latter, the electron transfer to water is 0.19 e, influenced primarily by the hydrogen bonds to the C=O group. The values of such charge transfer are paralleled by the corresponding intrinsic hydrogen-bond energies. These results support the desirability of incorporating charge transfer in molecular mechanics energy functions.

  1. Panel 2, Hydrogen Delivery in the Natural Gas Pipeline Network

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

    in the Natural Gas Pipeline Network DOE'S HYDROGEN ENERGY STORAGE FOR GRID AND TRANSPORTATION SERVICES WORKSHOP Sacramento, CA May 14, 2014 Brian Weeks Gas Technology Institute 2 2...

  2. Comparative PCET Study of a Donor?Acceptor Pair Linked by Ionized and Nonionized Asymmetric Hydrogen-Bonded Interfaces

    E-Print Network [OSTI]

    Young, Elizabeth R.

    A Zn(II) amidinium porphyrin is the excited-state electron donor (D) to a naphthalene diimide acceptor (A) appended with either a carboxylate or sulfonate functionality. The two-point hydrogen bond (···[H[superscript +

  3. THE JOURNAL OF CHEMICAL PHYSICS 135, 134506 (2011) Simulating infrared spectra and hydrogen bonding in cellulose I

    E-Print Network [OSTI]

    Auerbach, Scott M.

    2011-01-01T23:59:59.000Z

    a structural transformation above 450 K, a result in agreement with experimental IR results. The low-temperature structure (450­550 K), many of these transform to longer, weaker interchain hydrogen bonds. A three

  4. Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster

    E-Print Network [OSTI]

    Iyengar, Srinivasan S.

    Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster Xiaohu Li,1 Jos Oomens,2 John R. Eyler,3 David T. Moore,4,a and Srinivasan S; published online 22 June 2010 We investigate and analyze the vibrational properties, including hydrogen

  5. Observation of Fractional Stokes-Einstein Behavior in the Simplest Hydrogen-bonded Liquid

    SciTech Connect (OSTI)

    Herwig, Kenneth W [ORNL; Molaison, Jamie J [ORNL; Fernandez-Alonso, F. [ISIS Facility, Rutherford Appleton Laboratory; Bermejo, F. J. [CSIC - Inst. Estructura de la Materia & Dept. of Electricity and Electronics; Turner, John F. C. [University of Tennessee, Knoxville (UTK); McLain, Sylvia E. [ISIS Facility, Rutherford Appleton Laboratory

    2007-01-01T23:59:59.000Z

    Quasielastic neutron scattering has been used to investigate the single-particle dynamics of hydrogen fluoride across its entire liquid range at ambient pressure. For T > 230 K, translational diffusion obeys the celebrated Stokes-Einstein relation, in agreement with nuclear magnetic resonance studies. At lower temperatures, we find significant deviations from the above behavior in the form of a power law with exponent xi = -0.71+/-0.05. More striking than the above is a complete breakdown of the Debye-Stokes-Einstein relation for rotational diffusion. Our findings provide the first experimental verification of fractional Stokes-Einstein behavior in a hydrogen-bonded liquid, in agreement with recent computer simulations.

  6. The role of hydrogen bonds in protein folding and protein association

    SciTech Connect (OSTI)

    Ben-Naim, A. (National Inst. of Health, Bethesda, MD (USA))

    1991-02-07T23:59:59.000Z

    The contribution of a pair of functional groups that can form either intermolecular or intramolecular hydrogen bonds to the total standard free energy of the process of protein folding or protein association is examined. It is found that this contribution can be quite large, either positive or negative, depending on the particular process and on the solvent density. This is in contrast to the common belief that the hydrogen-bond energies tend to be compensated in these processes. For the binding process, in which the two functional groups are completely removed from the aqueous environment, the contribution of such a pair of functional groups to {Delta}G can be as high as +6.4 kcal/mol. This is the main reason why hydrophobic rather than hydrophilic surfaces tend to attach to each other. In contrast, when the two functional groups are only partially removed from the aqueous environment, as in the case of the formation of {alpha}-helix, their contribution to {Delta}G can be negative and of the order of about 1 kcal/mol.

  7. Soluble Hydrogen-bonding Interpolymer Complexes in Water: A Small-Angle Neutron Scattering Study

    E-Print Network [OSTI]

    Maria Sotiropoulou; Julian Oberdisse; Georgios Staikos

    2006-04-03T23:59:59.000Z

    The hydrogen-bonding interpolymer complexation between poly(acrylic acid) (PAA) and the poly(N,N-dimethylacrylamide) (PDMAM) side chains of the negatively charged graft copolymer poly(acrylic acid-co-2-acrylamido-2-methyl-1-propane sulfonic acid)-graft-poly(N, N dimethylacrylamide) (P(AA-co-AMPSA)-g-PDMAM), containing 48 wt % of PDMAM, and shortly designated as G48, has been studied by small-angle neutron scattering in aqueous solution. Complexation occurs at low pH (pH < 3.75), resulting in the formation of negatively charged colloidal particles, consisting of PAA/PDMAM hydrogen-bonding interpolymer complexes, whose radius is estimated to be around 165 A. As these particles involve more than five graft copolymer chains, they act as stickers between the anionic chains of the graft copolymer backbone. This can explain the characteristic thickening observed in past rheological measurements with these mixtures in the semidilute solution, with decreasing pH. We have also examined the influence of pH and PAA molecular weight on the formation of these nanoparticles.

  8. On the role of interfacial hydrogen bonds in "on-water" catalysis

    E-Print Network [OSTI]

    Kristof Karhan; Rustam Z. Khaliullin; Thomas D. Kühne

    2014-08-21T23:59:59.000Z

    Numerous experiments have demonstrated that many classes of organic reactions exhibit increased reaction rates when performed in heterogeneous water emulsions. Despite enormous practical importance of the observed "on-water" catalytic effect and several mechanistic studies, its microscopic origins remains unclear. In this work, the second generation Car-Parrinello molecular dynamics method is extended to self-consistent charge density-functional based tight-binding in order to study "on-water" catalysis of the Diels-Alder reaction between dimethyl azodicarboxylate and quadricyclane. We find that the stabilization of the transition state by dangling hydrogen bonds exposed at the aqueous interfaces plays a significantly smaller role in "on-water" catalysis than has been suggested previously.

  9. Terahertz radiation by optical rectification in a hydrogen-bonded organic molecular ferroelectric crystal, 2-phenylmalondialdehyde

    E-Print Network [OSTI]

    Guan, W; Sotome, M; Kinoshita, Y; Takeda, R; Inoue, A; Horiuchi, S; Okamoto, H

    2014-01-01T23:59:59.000Z

    Terahertz radiation by optical rectification has been observed at room temperature in a hydrogen-bonded organic molecular ferroelectric crystal, 2-phenyl malondialdehyde (PhMDA). The radiated electromagnetic wave consisted of a single-cycle terahertz pulse with a temporal width of $\\sim$ 0.5 ps. The terahertz radiation amplitude divided by the sample thickness in PhMDA was nearly equivalent to that in a typical terahertz wave emitter ZnTe. This is attributable to a long coherence length in the range of 130 $\\sim$ 800 $\\mu$m for the terahertz radiation from PhMDA. We also discussed the possibility of PhMDA as a terahertz wave emitter in terms of the phase-matching condition.

  10. Proton chemical shift anisotropy measurements of hydrogen-bonded functional groups by fast magic-angle spinning solid-state NMR

    E-Print Network [OSTI]

    Proton chemical shift anisotropy measurements of hydrogen-bonded functional groups by fast magic) spectroscopy is one of the most suitable tools for studying hydrogen bonding phenomena. Proton NMR spectroscopy theoretically4 and experimentally5 that the isotropic chemical shifts of hydroxyl or amide protons depend

  11. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEAWater UseCElizabethTwoJaniceEnerG2 Develops

  12. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEAWater UseCElizabethTwoJaniceEnerG2 DevelopsEnergetics of

  13. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEAWater UseCElizabethTwoJaniceEnerG2 DevelopsEnergetics

  14. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville Power AdministrationField Campaign:INEAWater UseCElizabethTwoJaniceEnerG2

  15. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625govInstrumentstdmadapInactiveVisitingContractElectron-State HybridizationSecurityDaveArgonneHanfordEnergetics of

  16. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625govInstrumentstdmadapInactiveVisitingContractElectron-State HybridizationSecurityDaveArgonneHanfordEnergetics

  17. Energetics of Hydrogen Bond Network Rearrangements in Liquid Water

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625govInstrumentstdmadapInactiveVisitingContractElectron-State

  18. Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer

    SciTech Connect (OSTI)

    Heger, Matthias; Suhm, Martin A.; Mata, Ricardo A., E-mail: rmata@gwdg.de [Georg-August-Universität Göttingen, Institut für Physikalische Chemie, Tammannstr. 6, 37077 Göttingen (Germany)

    2014-09-14T23:59:59.000Z

    The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about ?121 cm{sup ?1} upon dimerization, somewhat more than in the anharmonic experiment (?111 cm{sup ?1})

  19. Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

    SciTech Connect (OSTI)

    Li, Yang; Tu, Xingchen; Wang, Minglang; Wang, Hao; Hou, Shimin, E-mail: smhou@pku.edu.cn [Centre for Nanoscale Science and Technology, Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871 (China); Sanvito, Stefano [School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2 (Ireland)

    2014-11-07T23:59:59.000Z

    The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, –CH{sub 2}, groups and the other one is composed of one, two, or three –CH{sub 2} groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, –COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au–S bonds localized at the molecule-electrode interfaces and the electronic coupling between –COOH and S dominate the low-bias junction conductance. Following the increase of the number of the –CH{sub 2} groups, the coupling between –COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

  20. Blending Hydrogen into Natural Gas Pipeline Networks: A Review of Key Issues

    Fuel Cell Technologies Publication and Product Library (EERE)

    This study assesses the potential to deliver hydrogen through the existing natural gas pipeline network as a hydrogen and natural gas mixture to defray the cost of building dedicated hydrogen pipeline

  1. adhesively bonded shell: Topics by E-print Network

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

    various conditions, including the type of surface preparation, pH of the environmental media, (more) Xu, Dingying 2004-01-01 2 Bond Characteristics and Qualifications of...

  2. The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture

    SciTech Connect (OSTI)

    Mackeprang, Kasper; Kjaergaard, Henrik G., E-mail: hgk@chem.ku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark); Salmi, Teemu; Hänninen, Vesa; Halonen, Lauri, E-mail: lauri.halonen@helsinki.fi [Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55, A.I. Virtasen aukio 1, FI-00014, University of Helsinki, Helsinki (Finland)] [Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55, A.I. Virtasen aukio 1, FI-00014, University of Helsinki, Helsinki (Finland)

    2014-05-14T23:59:59.000Z

    We describe the vibrational transitions of the donor unit in water dimer with an approach that is based on a three-dimensional local mode model. We perform a perturbative treatment of the intermolecular vibrational modes to improve the transition wavenumber of the hydrogen bonded OH-stretching transition. The model accurately predicts the transition wavenumbers of the vibrations in water dimer compared to experimental values and provides a physical picture that explains the redshift of the hydrogen bonded OH-oscillator. We find that it is unnecessary to include all six intermolecular modes in the vibrational model and that their effect can, to a good approximation, be computed using a potential energy surface calculated at a lower level electronic structure method than that used for the unperturbed model.

  3. Hydrogen-Bonding Capability of a Templating Difluorotoluene Nucleotide Residue in an RB69 DNA Polymerase Ternary Complex

    SciTech Connect (OSTI)

    Xia, Shuangluo; Konigsberg, William H.; Wang, Jimin (Yale)

    2011-08-29T23:59:59.000Z

    Results obtained using 2,4-difluorotoluene nucleobase (dF) as a nonpolar thymine isostere by Kool and colleagues challenged the Watson-Crick dogma that hydrogen bonds between complementary bases are an absolute requirement for accurate DNA replication. Here, we report crystal structure of an RB69 DNA polymerase L561A/S565G/Y567A triple mutant ternary complex with a templating dF opposite dTTP at 1.8 {angstrom}-resolution. In this structure, direct hydrogen bonds were observed between: (i) dF and the incoming dTTP, (ii) dF and residue G568 of the polymerase, and (iii) dF and ordered water molecules surrounding the nascent base pair. Therefore, this structure provides evidence that a templating dF can form novel hydrogen bonds with the incoming dTTP and with the enzyme that differ from those formed with a templating dT.

  4. Hydrogen bonding and solvation dynamics of n-methylacetamide in denatured water (D?O) or denatured chloroform (CDCl?) from nonlinear spectroscopy

    E-Print Network [OSTI]

    McCracken, Justine M. (Justine Meghan), 1979-

    2004-01-01T23:59:59.000Z

    Hydrogen bonding between N-methylacetamide (NMA) and different solvents (D?O or CDCl?) was studied by using two-dimensional infrared spectroscopy to probe the frequency fluctuations of the amide I mode of the solvated NMA. ...

  5. Probing Minor Groove Hydrogen Bonding Interactions between RB69 DNA Polymerase and DNA

    SciTech Connect (OSTI)

    Xia, Shuangluo; Christian, Thomas D.; Wang, Jimin; Konigsberg, William H. (Yale)

    2012-09-17T23:59:59.000Z

    Minor groove hydrogen bonding (HB) interactions between DNA polymerases (pols) and N3 of purines or O2 of pyrimidines have been proposed to be essential for DNA synthesis from results obtained using various nucleoside analogues lacking the N3 or O2 contacts that interfered with primer extension. Because there has been no direct structural evidence to support this proposal, we decided to evaluate the contribution of minor groove HB interactions with family B pols. We have used RB69 DNA pol and 3-deaza-2'-deoxyadenosine (3DA), an analogue of 2-deoxyadenosine, which has the same HB pattern opposite T but with N3 replaced with a carbon atom. We then determined pre-steady-state kinetic parameters for the insertion of dAMP opposite dT using primer/templates (P/T)-containing 3DA. We also determined three structures of ternary complexes with 3DA at various positions in the duplex DNA substrate. We found that the incorporation efficiency of dAMP opposite dT decreased 10{sup 2}-10{sup 3}-fold even when only one minor groove HB interaction was missing. Our structures show that the HB pattern and base pair geometry of 3DA/dT is exactly the same as those of dA/dT, which makes 3DA an optimal analogue for probing minor groove HB interactions between a DNA polymerase and a nucleobase. In addition, our structures provide a rationale for the observed 10{sup 2}-10{sup 3}-fold decrease in the rate of nucleotide incorporation. The minor groove HB interactions between position n-2 of the primer strand and RB69pol fix the rotomer conformations of the K706 and D621 side chains, as well as the position of metal ion A and its coordinating ligands, so that they are in the optinal orientation for DNA synthesis.

  6. aliphatic ch bonds: Topics by E-print Network

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

    2015-01-01 39 H-atom high-n Rydberg time-of-flight spectroscopy of CH bond fission in acrolein dissociated at 193 nm Chemistry Websites Summary: H-atom high-n Rydberg...

  7. amide bond cleavage: Topics by E-print Network

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

    the reactions of vanadyl ion and found that incubation of DNA with vanadyl ion and hydrogen peroxide (H202) led to intense DNA cleavage. ESR spin trapping demonstrated that...

  8. Probabilistic approach to the length-scale dependence of the effect of water hydrogen bonding on hydrophobic hydration

    E-Print Network [OSTI]

    Yuri S. Djikaev; Eli Ruckenstein

    2013-03-18T23:59:59.000Z

    We present a probabilistic approach to water-water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a hydrophobic particle and hydrophobe radius. This approach can be used in the density functional theory (DFT) and computer simulations to examine particle size effects on the hydration of particles and on their solvent-mediated interaction. For example, it allows one to explicitly identify a water hydrogen bond contribution to the external potential whereto a water molecule is subjected near a hydrophobe. The DFT implementation of the model predicts the hydration free energy per unit area of a spherical hydrophobe to be sharply sensitive to the hydropobe radius for small radii and weakly sensitive thereto for large ones; this corroborates the vision of the hydration of small and large length-scale particles as occurring via different mechanisms. On the other hand, the model predicts that the hydration of even apolar particles of small enough radii may become thermodynamically favorable owing to the interplay of the energies of pairwise (dispersion) water-water and water-hydrophobe interactions. This sheds light on previous counterintuitive observations (both theoretical and simulational) that two inert gas molecules would prefer to form a solvent-separated pair rather than a contact one.

  9. amide hydrogen exchange: Topics by E-print Network

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

    Economics of Hydrogen Technologies Renewable Energy Websites Summary: Internal Combustion Engine Transportation Applications Hydrogen Fuel Cell Vehicles Hydrogen Internal Power...

  10. ammonium hydrogen carbonate: Topics by E-print Network

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

    Economics of Hydrogen Technologies Renewable Energy Websites Summary: Internal Combustion Engine Transportation Applications Hydrogen Fuel Cell Vehicles Hydrogen Internal Power...

  11. Electron spin-lattice relaxation in solid ethanol: the effect of nitroxyl radical hydrogen bonding and matrix disorder

    E-Print Network [OSTI]

    Marina Kveder; Dalibor Merunka; Milan Joki?; Janja Makarevi?; Boris Rakvin

    2010-08-24T23:59:59.000Z

    The electron spin-lattice relaxation of TEMPO and TEMPONE was measured at temperatures between 5 and 80 K in crystalline and glassy ethanol using X-band electron paramagnetic resonance spectroscopy. The experimental data at the lowest temperatures studied were explained in terms of electron-nuclear dipolar interaction between the paramagnetic center and the localized excitations, whereas at higher temperatures low-frequency vibrational modes from the host matrix and Raman processes should be considered. The strong impact of hydrogen bonding between the dopant molecule and ethanol host on the spin relaxation was observed in ethanol glass whereas in crystalline ethanol both paramagnetic guest molecules behaved similarly.

  12. Electron spin-lattice relaxation in solid ethanol: the effect of nitroxyl radical hydrogen bonding and matrix disorder

    E-Print Network [OSTI]

    Kveder, Marina; Joki?, Milan; Makarevi?, Janja; Rakvin, Boris

    2010-01-01T23:59:59.000Z

    The electron spin-lattice relaxation of TEMPO and TEMPONE was measured at temperatures between 5 and 80 K in crystalline and glassy ethanol using X-band electron paramagnetic resonance spectroscopy. The experimental data at the lowest temperatures studied were explained in terms of electron-nuclear dipolar interaction between the paramagnetic center and the localized excitations, whereas at higher temperatures low-frequency vibrational modes from the host matrix and Raman processes should be considered. The strong impact of hydrogen bonding between the dopant molecule and ethanol host on the spin relaxation was observed in ethanol glass whereas in crystalline ethanol both paramagnetic guest molecules behaved similarly.

  13. The day/night switch of the circadian clock of synechococcus elongatus and hydrogen bonds of dna and rna

    E-Print Network [OSTI]

    Kim, Yong-Ick

    2009-05-15T23:59:59.000Z

    THE DAY/NIGHT SWITCH OF THE CIRCADIAN CLOCK OF SYNECHOCOCCUS ELONGATUS AND HYDROGEN BONDS OF DNA AND RNA A Dissertation by YONG-ICK KIM Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment... Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Approved by: Co-Chairs of Committee, Pingwei Li Andy C. LiWang Committee Members, Susan S...

  14. Distal hydrogen-bonding effects and cofacial bimetallic salen architectures for oxygen activation chemistry

    E-Print Network [OSTI]

    Yang, Jenny Yue-fon

    2007-01-01T23:59:59.000Z

    Two distinct structural scaffolds elaborated from Schiff-base macrocycles were designed to study the proton-coupled electron transfer chemistry of 0-0 bond forming and activation chemistry. The "Hangman" architecture is ...

  15. Nickel superoxide dismutase: structural and functional roles of His1 and its H-bonding network

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

    Maroney, Michael J. [Univ. of Massachusetts, Amherst, MA (United States); Cabelli, Diane E. [Brookhaven National Lab. (BNL), Upton, NY (United States); Ryan, Kelly C. [Univ. of Massachusetts, Amherst, MA (United States); Guce, Abigail I. [Univ. of Massachusetts, Amherst, MA (United States); Johnson, Olivia E. [Univ. of Wisconsin, Madison, WI (United States); Brunold, Thomas C. [Univ. of Wisconsin, Madison, WI (United States); Garman, Scott C. [Univ. of Massachusetts, Amherst, MA (United States)

    2015-02-03T23:59:59.000Z

    Crystal structures of nickel-dependent superoxide dismutases (NiSODs) reveal the presence of a H-bonding network formed between the NH group of the apical imidazole ligand from His1 and the Glu17 carboxylate from a neighboring subunit in the hexameric enzyme. This interaction is supported by another intrasubunit H-bond between Glu17 and Arg47. In this study, four mutant NiSOD proteins were produced to experimentally evaluate the roles of this H-bonding network and compare the results with prior predictions from density functional theory calculations. The X-ray crystal structure of H1A-NiSOD, which lacks the apical ligand entirely, reveals that in the absence of the Glu17-His1 H-bond, the active site is disordered. Characterization of this variant using X-ray absorption spectroscopy (XAS) shows that Ni(II) is bound in the expected N?S? planar coordination site. Despite these structural perturbations, the H1A-NiSOD variant retains 4% of wild-type (WT) NiSOD activity. Three other mutations were designed to preserve the apical imidazole ligand but perturb the H-bonding network: R47A-NiSOD, which lacks the intramolecular H-bonding interaction; E17R/R47A-NiSOD, which retains the intramolecular H-bond but lacks the intermolecular Glu17-His1 H-bond; and E17A/R47ANiSOD, which lacks both H-bonding interactions. These variants were characterized by a combination of techniques, including XAS to probe the nickel site structure, kinetic studies employing pulse-radiolytic production of superoxide, and electron paramagnetic resonance to assess the Ni redox activity. The results indicate that in addition to the roles in redox tuning suggested on the basis of previous computational studies, the Glu17-His1 H-bond plays an important structural role in the proper folding of the “Ni-hook” motif that is a critical feature of the active site.

  16. Nickel superoxide dismutase: structural and functional roles of His1 and its H-bonding network

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

    Maroney, Michael J.; Cabelli, Diane E.; Ryan, Kelly C.; Guce, Abigail I.; Johnson, Olivia E.; Brunold, Thomas C.; Garman, Scott C.

    2015-02-03T23:59:59.000Z

    Crystal structures of nickel-dependent superoxide dismutases (NiSODs) reveal the presence of a H-bonding network formed between the NH group of the apical imidazole ligand from His1 and the Glu17 carboxylate from a neighboring subunit in the hexameric enzyme. This interaction is supported by another intrasubunit H-bond between Glu17 and Arg47. In this study, four mutant NiSOD proteins were produced to experimentally evaluate the roles of this H-bonding network and compare the results with prior predictions from density functional theory calculations. The X-ray crystal structure of H1A-NiSOD, which lacks the apical ligand entirely, reveals that in the absence of the Glu17-His1more »H-bond, the active site is disordered. Characterization of this variant using X-ray absorption spectroscopy (XAS) shows that Ni(II) is bound in the expected N?S? planar coordination site. Despite these structural perturbations, the H1A-NiSOD variant retains 4% of wild-type (WT) NiSOD activity. Three other mutations were designed to preserve the apical imidazole ligand but perturb the H-bonding network: R47A-NiSOD, which lacks the intramolecular H-bonding interaction; E17R/R47A-NiSOD, which retains the intramolecular H-bond but lacks the intermolecular Glu17-His1 H-bond; and E17A/R47ANiSOD, which lacks both H-bonding interactions. These variants were characterized by a combination of techniques, including XAS to probe the nickel site structure, kinetic studies employing pulse-radiolytic production of superoxide, and electron paramagnetic resonance to assess the Ni redox activity. The results indicate that in addition to the roles in redox tuning suggested on the basis of previous computational studies, the Glu17-His1 H-bond plays an important structural role in the proper folding of the “Ni-hook” motif that is a critical feature of the active site.« less

  17. agency hydrogen powered: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  18. alternative hydrogen pathways: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  19. agency hydrogen implementing: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  20. ammonium hydrogen fluoride: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  1. adsorbed hydrogen technical: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  2. anhydrous hydrogen fluoride: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  3. aerobic hydrogen accumulation: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  4. apocynin decreases hydrogen: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  5. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogen and Fuel CellFew-LayerGas StreamsofHydrogen

  6. Blending Hydrogen into Natural Gas Pipeline Networks: A Review of Key Issues

    SciTech Connect (OSTI)

    Melaina, M. W.; Antonia, O.; Penev, M.

    2013-03-01T23:59:59.000Z

    The United States has 11 distinct natural gas pipeline corridors: five originate in the Southwest, four deliver natural gas from Canada, and two extend from the Rocky Mountain region. This study assesses the potential to deliver hydrogen through the existing natural gas pipeline network as a hydrogen and natural gas mixture to defray the cost of building dedicated hydrogen pipelines.

  7. The infrared spectroscopy of hydrogen-bonded bridges: 2-pyridone-,,water...n and 2-hydroxypyridine-,,water...n clusters, n1,2

    E-Print Network [OSTI]

    Zwier, Timothy S.

    The infrared spectroscopy of hydrogen-bonded bridges: 2-pyridone-,,water...n and 2-hydroxypyridine-pyridone 2PYR are studied in the hydride stretch region of the infrared using the techniques of resonant ion-dip infrared spectroscopy RIDIRS and fluorescence-dip infrared spectroscopy FDIRS . The results

  8. Two-dimensional protonic diffusion in a hydrogen-bonded compound CsOH . H2O, studied by solid state NMR

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    949 Two-dimensional protonic diffusion in a hydrogen-bonded compound CsOH . H2O, studied by solid césium hydroxide monohydrate CsH3O2 polycristallin révèle une diffusion protonique rapide dans ses phases hautes températures. Par mesure directe, la constante de diffusion est trouvée D = 1.2 10-5 exp(-1700/T

  9. Ultrafast studies of organometallic photochemistry: The mechanism of carbon-hydrogen bond activation in solution

    SciTech Connect (OSTI)

    Bromberg, S.E.

    1998-05-01T23:59:59.000Z

    When certain organometallic compounds are photoexcited in room temperature alkane solution, they are able to break or activate the C-H bonds of the solvent. Understanding this potentially practical reaction requires a detailed knowledge of the entire reaction mechanism. Because of the dynamic nature of chemical reactions, time-resolved spectroscopy is commonly employed to follow the important events that take place as reactants are converted to products. For the organometallic reactions examined here, the electronic/structural characteristics of the chemical systems along with the time scales for the key steps in the reaction make ultrafast UV/Vis and IR spectroscopy along with nanosecond Step-Scan FTIR spectroscopy the ideal techniques to use for this study. An initial study of the photophysics of (non-activating) model metal carbonyls centering on the photodissociation of M(CO){sub 6} (M = Cr, W, Mo) was carried out in alkane solutions using ultrafast IR spectroscopy. Next, picosecond UV/vis studies of the C-H bond activation reaction of Cp{sup *}M(CO){sub 2} (M = Rh, Ir), conducted in room temperature alkane solution, are described in an effort to investigate the origin of the low quantum yield for bond cleavage ({approximately}1%). To monitor the chemistry that takes place in the reaction after CO is lost, a system with higher quantum yield is required. The reaction of Tp{sup *}Rh(CO){sub 2} (Tp{sup *} = HB-Pz{sub 3}{sup *}, Pz{sup *} = 3,5-dimethylpyrazolyl) in alkanes has a quantum yield of {approximately}30%, making time resolved spectroscopic measurements possible. From ultrafast IR experiments, two subsequently formed intermediates were observed. The nature of these intermediates are discussed and the first comprehensive reaction mechanism for a photochemical C-H activating organometallic complex is presented.

  10. X-ray Absorption Spectroscopy and Density Functional Theory Studies of [(H3buea)FeIII-X]n1 (X= S2-, O2-,OH-): Comparison of Bonding and Hydrogen Bonding in Oxo and Sulfido Complexes

    SciTech Connect (OSTI)

    Dey, Abhishek; Hocking, Rosalie K.; /Stanford U., Chem. Dept.; Larsen, Peter; Borovik, Andrew S.; /Kansas U.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; /SLAC,

    2006-09-27T23:59:59.000Z

    Iron L-edge, iron K-edge, and sulfur K-edge X-ray absorption spectroscopy was performed on a series of compounds [Fe{sup III}H{sub 3}buea(X)]{sup n-} (X = S{sup 2-}, O{sup 2-}, OH{sup -}). The experimentally determined electronic structures were used to correlate to density functional theory calculations. Calculations supported by the data were then used to compare the metal-ligand bonding and to evaluate the effects of H-bonding in Fe{sup III}-O vs Fe{sup III-}S complexes. It was found that the Fe{sup III-}O bond, while less covalent, is stronger than the FeIII-S bond. This dominantly reflects the larger ionic contribution to the Fe{sup III-}O bond. The H-bonding energy (for three H-bonds) was estimated to be -25 kcal/mol for the oxo as compared to -12 kcal/mol for the sulfide ligand. This difference is attributed to the larger charge density on the oxo ligand resulting from the lower covalency of the Fe-O bond. These results were extended to consider an Fe{sup IV-}O complex with the same ligand environment. It was found that hydrogen bonding to Fe{sup IV-}O is less energetically favorable than that to Fe{sup III-}O, which reflects the highly covalent nature of the Fe{sup IV-}O bond.

  11. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC) EnvironmentalGyroSolé(tm)Hydrogen Storage in Carbon Nanotubes Through Formation of

  12. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC) EnvironmentalGyroSolé(tm)Hydrogen Storage in Carbon Nanotubes Through Formation

  13. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogen and Fuel CellFew-LayerGas Streamsof

  14. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh School footballHydrogen and Fuel CellFew-LayerGas

  15. added hydrogeneous moderator: Topics by E-print Network

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

    massive type IIA theory. Z. -W. Chong; H. Lu; C. N. Pope 2004-12-20 34 Code for Hydrogen Hydrogen Pipeline Renewable Energy Websites Summary: 12;2 Code for Hydrogen Pipelines...

  16. autonomous solar hydrogen: Topics by E-print Network

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

    Vehicles University of California eScholarship Repository Summary: Furuhama S. (1988) Hydrogen engine systems for land ve-hydrogen vehicles to date have used internal...

  17. asymmetric transfer hydrogenation: Topics by E-print Network

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

    hydrogen transfer pipelines Team: Sudarsanam Suresh Babu, Z Pressure Permeation Testing) Hydrogen Pipeline R&D, Project Review Meeting Oak Ridge National Laboratory, Columbus,...

  18. advanced hydrogen production: Topics by E-print Network

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

    Energy Websites Summary: World Hydrogen Energy Conference, June 2002, Montreal, Canada. LiBH4 (lithium tetrahydroboride) - Salt. Hydrogen Energy, 23, 1103-1108...

  19. Correlating Extent of Pt–Ni Bond Formation with Low-temperature Hydrogenation of Benzene and 1,3-butadiene over Supported Pt/Ni Bimetallic Catalysts

    SciTech Connect (OSTI)

    Lonergan, W.; Vlachos, D; Chen, J

    2010-01-01T23:59:59.000Z

    Low-temperature hydrogenation of benzene and 1,3-butadiene on supported Pt/Ni catalysts have been used as probe reactions to correlate hydrogenation activity with the extent of Pt-Ni bimetallic bond formation. Pt/Ni bimetallic and Pt and Ni monometallic catalysts were supported on {gamma}-Al{sub 2}O{sub 3} using incipient wetness impregnation. Two sets of bimetallic catalysts were synthesized: one set to study the effect of metal atomic ratio and the other to study the effect of impregnation sequence. Fourier transform infrared spectroscopy (FTIR) CO adsorption studies were performed to characterize the surface composition of the bimetallic nanoparticles, and transmission electron microscopy (TEM) was utilized to characterize the particle size distribution. Batch reactor studies with FTIR demonstrated that all bimetallic catalysts outperformed monometallic catalysts for both benzene and 1,3-butadiene hydrogenation. Within the two sets of bimetallic catalysts, it was found that catalysts with a smaller Pt:Ni ratio possessed higher hydrogenation activity and that catalysts synthesized using co-impregnation had greater activity than sequentially impregnated catalysts. Extended X-ray absorption fine structure (EXAFS) measurements were performed in order to verify the extent of Pt-Ni bimetallic bond formation, which was found to correlate with the hydrogenation activity.

  20. Prospects for the hydrogen transition based on the network economic approach

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    . Keywords: Economics of regulation; network economics; technological change; energy economics; hydrogen the electricity and gas experience in Europe Nuno BENTO PhD student University Pierre Mendès France of Grenoble to a new energy system based on hydrogen in the European liberalized framework. After analyzing

  1. Supply chain network for hydrogen transportation in Spain

    E-Print Network [OSTI]

    Liang, Li

    2010-01-01T23:59:59.000Z

    Hydrogen fuel is considered one of the major emerging renewable substitutes for fossil fuel. A crucial factor as to whether hydrogen will be successful depends on its cost as a substitute. Recently, there has been a growing ...

  2. A series of Cd(II) complexes with {pi}-{pi} stacking and hydrogen bonding interactions: Structural diversities by varying the ligands

    SciTech Connect (OSTI)

    Wang Xiuli, E-mail: wangxiuli@bhu.edu.c [Faculty of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121000 (China); Zhang Jinxia; Liu Guocheng; Lin Hongyan [Faculty of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121000 (China)

    2011-02-15T23:59:59.000Z

    Seven new Cd(II) complexes consisting of different phenanthroline derivatives and organic acid ligands, formulated as [Cd(PIP){sub 2}(dnba){sub 2}] (1), [Cd(PIP)(ox)].H{sub 2}O (2), [Cd(PIP)(1,4-bdc)(H{sub 2}O)].4H{sub 2}O (3), [Cd(3-PIP){sub 2}(H{sub 2}O){sub 2}].4H{sub 2}O (4), [Cd{sub 2}(3-PIP){sub 4}(4,4'-bpdc)(H{sub 2}O){sub 2}].5H{sub 2}O (5), [Cd(3-PIP)(nip)(H{sub 2}O)].H{sub 2}O (6), [Cd{sub 2}(TIP){sub 4}(4,4'-bpdc)(H{sub 2}O){sub 2}].3H{sub 2}O (7) (PIP=2-phenylimidazo[4,5-f]1,10-phenanthroline, 3-PIP=2-(3-pyridyl)imidazo[4,5-f]1,10-phenanthroline, TIP=2-(2-thienyl)imidazo[4,5-f]1,10-phenanthroline, Hdnba=3,5-dinitrobenzoic acid, H{sub 2}ox=oxalic acid, 1,4-H{sub 2}bdc=benzene-1,4-dicarboxylic acid, 4,4'-H{sub 2}bpdc=biphenyl-4,4'-dicarboxylic acid, H{sub 2}nip=5-nitroisophthalic acid) have been synthesized under hydrothermal conditions. Complexes 1 and 4 possess mononuclear structures; complexes 5 and 7 are isostructural and have dinuclear structures; complexes 2 and 3 feature 1D chain structures; complex 6 contains 1D double chain, which are further extended to a 3D supramolecular structure by {pi}-{pi} stacking and hydrogen bonding interactions. The N-donor ligands with extended {pi}-system and organic acid ligands play a crucial role in the formation of the final supramolecular frameworks. Moreover, thermal properties and fluorescence of 1-7 are also investigated. -- Graphical abstract: Seven new supramolecular architectures have been successfully isolated under hydrothermal conditions by reactions of different phen derivatives and Cd(II) salts together with organic carboxylate anions auxiliary ligands. Display Omitted Research highlights: {yields} Complexes 1-7 are 0D or 1D polymeric structure, the {pi}-{pi} stacking and H-bonding interactions extend the complexes into 3D supramolecular network. To our knowledge, systematic study on {pi}-{pi} stacking and H-bonding interactions in cadmium(II) complexes are still limited. {yields} The structural differences among the title complexes indicate the importance of N-donor chelating ligands for the creation of molecular architectures. {yields} The thermal and fluorescence properties of title complexes have also been reported.

  3. aortic hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  4. attenuate hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  5. alkaline hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  6. adding hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  7. amperometric hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  8. aqueous hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  9. added hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  10. advanced hydrogen transport: Topics by E-print Network

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

    internal combustion engine generator setHEVs), hydrogen-powered internal combustion engine (ICE)hydrogennatural gas blends HEV hybrid electric vehicle ICE internal...

  11. anhydrous hydrogen peroxide: Topics by E-print Network

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

    with diesel. Main focus of this research is to investigate the performance of diesel engine by injecting hydrogen peroxide as blends with diesel at 2%, 5% and 10 %...

  12. alternative hydrogen production: Topics by E-print Network

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

    (Cecil, 1820). The use of hydrogen would also overcome some disadvantages of the steam engine Chemical Engineering Department. Carnegie Mellon University Pittsburgh PA 15213...

  13. alternative fuel hydrogen: Topics by E-print Network

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

    Transportation Fuels? Alternative Fuels, the Smart Choice: Alternative fuels - biodiesel, electricity, ethanol (E85), natural gas 3 Hydrogen Fuel Cell Vehicles University of...

  14. atomic hydrogen passivation: Topics by E-print Network

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

    hydrogen passivation First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 THE HYDROGEN ATOM REVISITED...

  15. absolute standard hydrogen: Topics by E-print Network

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

    absolute standard hydrogen First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Hydrogen Storage CODES &...

  16. atomic hydrogen density: Topics by E-print Network

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

    atomic hydrogen density First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 THE HYDROGEN ATOM REVISITED...

  17. N-(N-[2-(3,5-Difluorophenyl)acetyl]-(S)-alanyl)-(S)-phenylglycine tert-butyl ester (DAPT): an inhibitor of ?-secretase, revealing fine electronic and hydrogen-bonding features

    SciTech Connect (OSTI)

    Czerwinski, Andrzej; Valenzuela, Francisco [Peptides International Inc., 11621 Electron Drive, Louisville, KY 40299 (United States); Afonine, Pavel [Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720 (United States); Dauter, Miroslawa, E-mail: dauter@anl.gov [Basic Research Program, SAIC-Frederick Inc., Synchrotron Radiation Research Section, MCL, NCI, Argonne National Laboratory, Biosciences Division, Building 202, Argonne, IL 60439 (United States); Dauter, Zbigniew [Synchrotron Radiation Research Section, MCL, NCI, Argonne National Laboratory, Biosciences Division, Building 202, Argonne, IL 60439 (United States); Peptides International Inc., 11621 Electron Drive, Louisville, KY 40299 (United States)

    2010-12-01T23:59:59.000Z

    The title compound, C{sub 23}H{sub 26}F{sub 2}N{sub 2}O{sub 4}, is a dipeptidic inhibitor of ?-secretase, one of the enzymes involved in Alzheimer’s dis@@ease. The mol@@ecule adopts a compact conformation, without intra@@molecular hydrogen bonds. In the crystal structure, one of the amide N atoms forms the only inter@@molecular N—H?O hydrogen bond; the second amide N atom does not form hydrogen bonds. High-resolution synchrotron diffraction data permitted the unequivocal location and refinement without restraints of all H atoms, and the identification of the characteristic shift of the amide H atom engaged in the hydrogen bond from its ideal position, resulting in a more linear hydrogen bond. Significant residual densities for bonding electrons were revealed after the usual SHELXL refinement, and modeling of these features as additional inter@@atomic scatterers (IAS) using the program PHENIX led to a significant decrease in the R factor from 0.0411 to 0.0325 and diminished the r.m.s. deviation level of noise in the final difference Fourier map from 0.063 to 0.037 e Å{sup ?3}.

  18. Binding of the Respiratory Chain Inhibitor Antimycin to theMitochondrial bc1 Complex: A New Crystal Structure Reveals an AlteredIntramolecular Hydrogen-Bonding Pattern

    SciTech Connect (OSTI)

    Huang, Li-shar; Cobessi, David; Tung, Eric Y.; Berry, Edward A.

    2005-05-10T23:59:59.000Z

    Antimycin A (antimycin), one of the first known and most potent inhibitors of the mitochondrial respiratory chain, binds to the quinone reduction site of the cytochrome bc1 complex.Structure-activity-relationship studies have shown that the N-formylamino-salicyl-amide group is responsible for most of the binding specificity, and suggested that a low pKa for the phenolic OH group and an intramolecular H-bond between that OH and the carbonyl O of the salicylamide linkage are important. Two previous X-ray structures of antimycin bound to vertebrate bc1 complex gave conflicting results. A new structure reported here of the bovine mitochondrial bc1 complex at 2.28Angstrom resolution with antimycin bound, allows us for the first time to reliably describe the binding of antimycin and shows that the intramolecular hydrogen bond described in solution and in the small-molecule structure is replaced by one involving the NH rather than carbonyl O of the amide linkage, with rotation of the amide group relative to the aromatic ring. The phenolic OH and formylamino N form H-bonds with conserved Asp228 of cyt b, and the formylamino O H-bonds via a water molecule to Lys227. A strong density the right size and shape for a diatomic molecule is found between the other side of the dilactone ring and the alpha-A helix.

  19. atomic hydrogen gas: Topics by E-print Network

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

    grapes into wine wasn material in the wastewater into hydrogen gas. There is a lot more energy locked in the wastewater than to experience wine making and wine, and now they can...

  20. automotive hydrogen storage: Topics by E-print Network

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

    6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Hydrogen Storage CODES & STANDARDS Renewable Energy Websites Summary: L by 2010. 12;4...

  1. atomic hydrogen cleaning: Topics by E-print Network

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

    atomic hydrogen cleaning First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 In-situ non-disruptive...

  2. atomic hydrogen irradiation: Topics by E-print Network

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

    hydrogen irradiation First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Synergistic Formation of Radicals...

  3. atomic hydrogen deuterium: Topics by E-print Network

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

    hydrogen deuterium First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 ATOMIC DEUTERIUMHYDROGEN IN THE...

  4. atomic hydrogen adsorbate: Topics by E-print Network

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

    atomic hydrogen adsorbate First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Quantum delocalization and...

  5. atomic hydrogen review: Topics by E-print Network

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

    atomic hydrogen review First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 PHYSICAL REVIEW A 81, 052705...

  6. atomic hydrogen generated: Topics by E-print Network

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

    hydrogen generated First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Evidence of Catalytic Production of...

  7. accurate hydrogen depth: Topics by E-print Network

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

    accurate hydrogen depth First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Accurate reconstruction of the...

  8. atomic hydrogen physisorbed: Topics by E-print Network

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

    atomic hydrogen physisorbed First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Recombination of atomic...

  9. aspect ratio hydrogen: Topics by E-print Network

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

    aspect ratio hydrogen First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Balanced Aspect Ratio Trees...

  10. aluminum hydrogen cluster: Topics by E-print Network

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

    hydrogen cluster First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Molecular Dynamics Simulations of...

  11. aligned hydrogen molecules: Topics by E-print Network

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

    aligned hydrogen molecules First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Interference effects in...

  12. acoustic wave hydrogen: Topics by E-print Network

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

    acoustic wave hydrogen First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Localization of Classical Waves...

  13. X-ray Absorption Spectroscopy of Liquid Methanol Microjets: Bulk Electronic Structure and Hydrogen Bonding Network

    E-Print Network [OSTI]

    Cohen, Ronald C.

    of ice,15,16 or at the liquid-gas interface.3 As expected, water in its various phases is a natural, Sweden, AdVanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720

  14. alkane c-h bond: Topics by E-print Network

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

    activation of functionalized hydrocarbons. II. CH and CCN bond activation of acetonitrile and benzonitrile. Open Access Theses and Dissertations Summary: ??Several...

  15. aliphatic c-h bond: Topics by E-print Network

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

    activation of functionalized hydrocarbons. II. CH and CCN bond activation of acetonitrile and benzonitrile. Open Access Theses and Dissertations Summary: ??Several...

  16. arene c-h bonds: Topics by E-print Network

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

    activation of functionalized hydrocarbons. II. CH and CCN bond activation of acetonitrile and benzonitrile. Open Access Theses and Dissertations Summary: ??Several...

  17. adhesive bonding high-alumina: Topics by E-print Network

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

    various conditions, including the type of surface preparation, pH of the environmental media, (more) Xu, Dingying 2004-01-01 2 Bond Characteristics and Qualifications of...

  18. Heterolytic Cleavage of Hydrogen by an Iron Hydrogenase Model: An Fe-H - - - H-N Dihydorgen Bond Characterized by Neutron Diffraction

    SciTech Connect (OSTI)

    Liu, Tianbiao L.; Wang, Xiaoping; Hoffmann, Christina; DuBois, Daniel L.; Bullock, R. Morris

    2014-05-19T23:59:59.000Z

    Use of hydrogen as a fuel by [FeFe]-hydrogenase enzymes in nature requires heterolytic cleavage of the H-H bond into a proton (H+) and hydride (H-), a reaction that is also a critical step in homogeneous catalysts for hydrogenation of C=O and C=N bonds. An understanding of the catalytic oxidation of H2 by hydrogenases provides insights into the design of synthetic catalysts that are sought as cost-effective alternatives to the use of the precious metal platinum in fuel cells. Crystallographic studies on the [FeFe]-hydrogenase enzyme were critical to understanding of its reactivity, but the key H-H cleavage step is not readily observed experimentally in natural hydrogenases. Synthetic biomimics have provided evidence for H2 cleavage leading to hydride transfer to the metal and proton transfer to an amine. Limitations on the precise location of hydrogen atoms by x-ray diffraction can be overcome by use of neutron diffraction, though its use is severely limited by the difficulty of obtaining suitable crystals and by the scarcity of neutron sources. Here we show that an iron complex with a pendant amine in the diphosphine ligand cleaves hydrogen heterolytically under mild conditions, leading to [CpC5F4NFeH(PtBu2NtBu2H)]+BArF4-, [PtBu2NtBu2 = 1,5-di(tert-butyl)-3,7-di(tert-butyl)-1,5-diaza-3,7-diphosphacyclooctane; ArF = 3,5-bis(trifluoromethyl)phenyl]. The Fe-H- - - H-N moiety has a strong dihydrogen bond, with a remarkably short H • • • H distance of 1.489(10) Å between the protic N-H?+ and hydridic Fe-H?-. The structural data for [CpC5F4NFeH(PtBu2NtBu2H)]+ provide a glimpse of how the H-H bond is oxidized or generated in hydrogenase enzymes, with the pendant amine playing a key role as a proton relay. The iron complex [CpC5F4NFeH(PtBu2NtBu2H)]+BArF4- is an electrocatalyst for oxidation of H2 (1 atm) at 22 °C, so the structural data are obtained on a complex that is a functional model for catalysis by [FeFe]-hydrogenase enzymes. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  19. Bonded semiconductor substrate

    DOE Patents [OSTI]

    Atwater, Jr.; Harry A. (South Pasadena, CA), Zahler; James M. (Pasadena, CA)

    2010-07-13T23:59:59.000Z

    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.

  20. Combined CL/EBIC/DLTS investigation of a regular dislocation network formed by Si wafer direct bonding

    SciTech Connect (OSTI)

    Yu, X. [IHP (Germany); Vyvenko, O. [IHP/BTU Joint Lab (Germany); Kittler, M.; Seifert, W. [IHP (Germany); Mtchedlidze, T. [IHP/BTU Joint Lab (Germany); Arguirov, T. [IHP (Germany); Reiche, M. [MPI fuer Mikrostrukturphysik (Germany)

    2007-04-15T23:59:59.000Z

    Electrical levels of the dislocation network in Si and recombination processes via these levels were studied by means of the combination of grain-boundary deep level transient spectroscopy, grain-boundary electron beam induced current (GB-EBIC) and cathodoluminescence (CL). It was found two deep level traps and one shallow trap existed at the interface of the bonded interface; these supply the recombination centers for carriers. The total recombination probability based on GB-EBIC data increased with the excitation level monotonically; however, the radiative recombination based on D1-D2 CL data exhibited a maximum at a certain excitation level. By applying an external bias across the bonded interface, the CL signal of D-lines was enhanced dramatically. These results are consistent with our models about two channels of recombination via the trap levels.

  1. Construction of Porous Solids from Hydrogen-Bonded Metal Complexes of 1,3,5-Benzenetricarboxylic Acid

    E-Print Network [OSTI]

    Yaghi, Omar M.

    a tightly held 3-D network. Upon liberating 11 water ligands per formula unit a porous solid results, M3(BTC)2,H2O, which was found to reversibly and repeatedly bind water without destruction of the framework within constructed frameworks such that they would impart certain desirable electronic, magnetic

  2. Quantitative Tools for Dissection of Hydrogen-Producing Metabolic Networks-Final Report

    SciTech Connect (OSTI)

    Rabinowitz, Joshua D.; Dismukes, G.Charles.; Rabitz, Herschel A.; Amador-Noguez, Daniel

    2012-10-19T23:59:59.000Z

    During this project we have pioneered the development of integrated experimental-computational technologies for the quantitative dissection of metabolism in hydrogen and biofuel producing microorganisms (i.e. C. acetobutylicum and various cyanobacteria species). The application of these new methodologies resulted in many significant advances in the understanding of the metabolic networks and metabolism of these organisms, and has provided new strategies to enhance their hydrogen or biofuel producing capabilities. As an example, using mass spectrometry, isotope tracers, and quantitative flux-modeling we mapped the metabolic network structure in C. acetobutylicum. This resulted in a comprehensive and quantitative understanding of central carbon metabolism that could not have been obtained using genomic data alone. We discovered that biofuel production in this bacterium, which only occurs during stationary phase, requires a global remodeling of central metabolism (involving large changes in metabolite concentrations and fluxes) that has the effect of redirecting resources (carbon and reducing power) from biomass production into solvent production. This new holistic, quantitative understanding of metabolism is now being used as the basis for metabolic engineering strategies to improve solvent production in this bacterium. In another example, making use of newly developed technologies for monitoring hydrogen and NAD(P)H levels in vivo, we dissected the metabolic pathways for photobiological hydrogen production by cyanobacteria Cyanothece sp. This investigation led to the identification of multiple targets for improving hydrogen production. Importantly, the quantitative tools and approaches that we have developed are broadly applicable and we are now using them to investigate other important biofuel producers, such as cellulolytic bacteria.

  3. Network structure and dynamics of hydrogenated amorphous silicon D.A. Drabold *, T.A. Abtew, F. Inam, Y. Pan

    E-Print Network [OSTI]

    Drabold, David

    upon reasonable calculations of the electron-lattice coupling and molecular dynamic simulationNetwork structure and dynamics of hydrogenated amorphous silicon D.A. Drabold *, T.A. Abtew, F on the network or lattice dynamics of the system, both in the electronic ground state and in an electronic

  4. argon-seeded hydrogen sheet: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  5. attenuates hydrogen peroxide-induced: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  6. array-based electrochemical hydrogen: Topics by E-print Network

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

    effect of Hydrogen Booster System on exhaust gases emissions of an internal combustion engine. The hydrogen booster produces hydrogen and oxygen using six water fuel cells and...

  7. Detailed Analysis of Urban Station Siting for California Hydrogen Highway Network

    E-Print Network [OSTI]

    Nicholas, Michael A; Ogden, Joan M

    2007-01-01T23:59:59.000Z

    of a Fossil Fuel-Based Hydrogen Infrastructure with Carbonexpensive, then a hydrogen infrastructure would be postponedto the future hydrogen infrastructure. People will refuel at

  8. Hydrogen interaction kinetics of Ge dangling bonds at the Si{sub 0.25}Ge{sub 0.75}/SiO{sub 2} interface

    SciTech Connect (OSTI)

    Stesmans, A., E-mail: andre.stesmans@fys.kuleuven.be; Nguyen Hoang, T.; Afanas'ev, V. V. [Semiconductor Physics Laboratory, Department of Physics and Astronomy, University of Leuven, 3001 Leuven (Belgium)

    2014-07-28T23:59:59.000Z

    The hydrogen interaction kinetics of the GeP{sub b1} defect, previously identified by electron spin resonance (ESR) as an interfacial Ge dangling bond (DB) defect occurring in densities ?7?×?10{sup 12}?cm{sup ?2} at the SiGe/SiO{sub 2} interfaces of condensation grown (100)Si/a-SiO{sub 2}/Ge{sub 0.75}Si{sub 0.25}/a-SiO{sub 2} structures, has been studied as function of temperature. This has been carried out, both in the isothermal and isochronal mode, through defect monitoring by capacitance-voltage measurements in conjunction with ESR probing, where it has previously been demonstrated the defects to operate as negative charge traps. The work entails a full interaction cycle study, comprised of analysis of both defect passivation (pictured as GeP{sub b1}-H formation) in molecular hydrogen (?1?atm) and reactivation (GeP{sub b1}-H dissociation) in vacuum. It is found that both processes can be suitably described separately by the generalized simple thermal (GST) model, embodying a first order interaction kinetics description based on the basic chemical reactions GeP{sub b1}?+?H{sub 2}???GeP{sub b1}H?+?H and GeP{sub b1}H???GeP{sub b1}?+?H, which are found to be characterized by the average activation energies E{sub f}?=?1.44?±?0.04?eV and E{sub d}?=?2.23?±?0.04?eV, and attendant, assumedly Gaussian, spreads ?E{sub f}?=?0.20?±?0.02?eV and ?E{sub d}?=?0.15?±?0.02?eV, respectively. The substantial spreads refer to enhanced interfacial disorder. Combination of the separately inferred kinetic parameters for passivation and dissociation results in the unified realistic GST description that incorporates the simultaneous competing action of passivation and dissociation, and which is found to excellently account for the full cycle data. For process times t{sub a}???35?min, it is found that even for the optimum treatment temperature ?380?°C, only ?60% of the GeP{sub b1} system can be electrically silenced, still far remote from device grade level. This ineffectiveness is concluded, for the major part, to be a direct consequence of the excessive spreads in the activation energies, ?2–3 times larger than for the Si DB P{sub b} defects at the standard thermal (111)Si/SiO{sub 2} interface which may be easily passivated to device grade levels, strengthened by the reduced difference between the average E{sub f} and E{sub d} values. Exploring the guidelines of the GST model indicates that passivation can be improved by decreasing T{sub an} and attendant enlarging of t{sub a}, however, at best still leaving ?2% defects unpassivated even for unrealistically extended anneal times. The average dissociation energy E{sub d}???2.23?eV, concluded as representing the GeP{sub b1}-H bond strength, is found to be smaller than the SiP{sub b}-H one, characterized by E{sub d}???2.83?eV. An energy deficiency is encountered regarding the energy sum rule inherent to the GST-model, the origin of which is substantiated to lie with a more complex nature of the forward passivation process than basically depicted in the GST model. The results are discussed within the context of theoretical considerations on the passivation of interfacial Ge DBs by hydrogen.

  9. Hydrogen-based electrochemical energy storage

    DOE Patents [OSTI]

    Simpson, Lin Jay

    2013-08-06T23:59:59.000Z

    An energy storage device (100) providing high storage densities via hydrogen storage. The device (100) includes a counter electrode (110), a storage electrode (130), and an ion conducting membrane (120) positioned between the counter electrode (110) and the storage electrode (130). The counter electrode (110) is formed of one or more materials with an affinity for hydrogen and includes an exchange matrix for elements/materials selected from the non-noble materials that have an affinity for hydrogen. The storage electrode (130) is loaded with hydrogen such as atomic or mono-hydrogen that is adsorbed by a hydrogen storage material such that the hydrogen (132, 134) may be stored with low chemical bonding. The hydrogen storage material is typically formed of a lightweight material such as carbon or boron with a network of passage-ways or intercalants for storing and conducting mono-hydrogen, protons, or the like. The hydrogen storage material may store at least ten percent by weight hydrogen (132, 134) at ambient temperature and pressure.

  10. Tight Bounds for Influence in Diffusion Networks and Application to Bond Percolation and Epidemiology

    E-Print Network [OSTI]

    Lemonnier, Remi; Vayatis, Nicolas

    2014-01-01T23:59:59.000Z

    In this paper, we derive theoretical bounds for the long-term influence of a node in an Independent Cascade Model (ICM). We relate these bounds to the spectral radius of a particular matrix and show that the behavior is sub-critical when this spectral radius is lower than $1$. More specifically, we point out that, in general networks, the sub-critical regime behaves in $O(\\sqrt{n})$ where $n$ is the size of the network, and that this upper bound is met for star-shaped networks. We apply our results to epidemiology and percolation on arbitrary networks, and derive a bound for the critical value beyond which a giant connected component arises. Finally, we show empirically the tightness of our bounds for a large family of networks.

  11. Sugar, water and free volume networks in concentrated sucrose solutions

    E-Print Network [OSTI]

    Goddard III, William A.

    Sugar, water and free volume networks in concentrated sucrose solutions Valeria Molinero, Tahir the sucrose hydrogen bond network (HBN) in amorphous sucrose with 0­50% w/w water. We find that the onset) in these mixtures shows a non-monotonic behavior with water content which is consistent with experimental

  12. Gaseous Hydrogen Delivery Breakout

    E-Print Network [OSTI]

    Gaseous Hydrogen Delivery Breakout Strategic Directions for Hydrogen Delivery Workshop May 7 detection Pipeline Safety: odorants, flame visibility Compression: cost, reliability #12;Breakout Session goal of a realistic, multi-energy distribution network model Pipeline Technology Improved field

  13. Comparison of Idealized and Real-World City Station Citing Models for Hydrogen Distribution

    E-Print Network [OSTI]

    Yang, Christopher; Nicholas, Michael A; Ogden, Joan M

    2006-01-01T23:59:59.000Z

    the hydrogen delivery networks (trucks and pipelines) thattruck and pipeline network paths from hydrogen depot forlength of pipeline and truck-based hydrogen delivery modes,

  14. Electron beam exposure mechanisms in hydrogen silsesquioxane investigated by vibrational spectroscopy and in-situ electron beam induced desorption

    E-Print Network [OSTI]

    Olynick, D.L.

    2010-01-01T23:59:59.000Z

    exposure mechanisms in hydrogen silsesquioxane investigatedCA 94720 USA Abstract Hydrogen Silsesquioxane (HSQ) is usedsilicon is bonded to a hydrogen atom and bridges 3 oxygen

  15. ORNL: Low-Cost Direct Bonded Aluminum (DBA) Substrates (Agreement...

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

    ORNL: Low-Cost Direct Bonded Aluminum (DBA) Substrates (Agreement ID:23278) ORNL: Low-Cost Direct Bonded Aluminum (DBA) Substrates (Agreement ID:23278) 2013 DOE Hydrogen and Fuel...

  16. A neutron diffraction study from 6 to 293 K and a macroscopic-scale quantum theory of the hydrogen bonded dimers in the crystal of benzoic acid

    E-Print Network [OSTI]

    -state-NMR and quasi-elastic neutron scattering are consistent with wave-like, rather than particle-like protons. We is essentially the case for solid-state NMR or quasi-elastic neutron scattering (QENS);6,15 (iii) theoreticalA neutron diffraction study from 6 to 293 K and a macroscopic-scale quantum theory of the hydrogen

  17. ab5-type hydrogen storage: Topics by E-print Network

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

    areas: Thermochemical decomposition of SQNG Storage in NH3 & NH3-based complexes 6 Hydrogen Storage CODES & STANDARDS Renewable Energy Websites Summary: L by 2010. 12;4...

  18. activity hydrogen-fueled mercedes: Topics by E-print Network

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

    it should be noted that biofuels 72 Technology Commercialization Showcase 2008 Hydrogen, Fuel Cells & Infrastructure Renewable Energy Websites Summary: response, and...

  19. Competition between Covalent and Noncovalent Bond Cleavages in...

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

    localized and mainly affected by the identity of the phosphorylated side chain. The hydrogen bonding in the peptide and ligand properties play a minor role in determining the...

  20. From Waste to Hydrogen: An Optimal Design of Energy Production and Distribution Network

    E-Print Network [OSTI]

    Fan, Yueyue

    impacts on freight volumes in both rural and urban areas. This paper focuses on the optimal design to operate for small quantities of hydrogen transported over short distances. Cryogenic or liquid tanker production, including biomass feedstock availability and costs (ORNL, 2005), the costs of producing hydrogen

  1. agency hydrogen-powered transit: Topics by E-print Network

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

    agency hydrogen-powered transit First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Hawaii Hydrogen Power...

  2. Bonding Structure of Phenylacetylene on Hydrogen-Terminated Si(111) and Si(100): Surface Photoelectron Spectroscopy Analysis and Ab Initio Calculations

    SciTech Connect (OSTI)

    M Kondo; T Mates; D Fischer; F Wudl; E Kramer

    2011-12-31T23:59:59.000Z

    Interfaces between phenylacetylene (PA) monolayers and two silicon surfaces, Si(111) and Si(100), are probed by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and the results are analyzed using ab initio molecular orbital calculations. The monolayer systems are prepared via the surface hydrosilylation reaction between PA and hydrogen-terminated silicon surfaces. The following spectral features are obtained for both of the PA-Si(111) and PA-Si(100) systems: a broad {pi}-{pi}* shakeup peak at 292 eV (XPS), a broad first ionization peak at 3.8 eV (UPS), and a low-energy C 1s {yields} {pi}* resonance peak at 284.3 eV (NEXAFS). These findings are ascribed to a styrene-like {pi}-conjugated molecular structure at the PA-Si interface by comparing the experimental data with theoretical analysis results. A conclusion is drawn that the vinyl group can keep its {pi}-conjugation character on the hydrogen-terminated Si(100) [H:Si(100)] surface composed of the dihydride (SiH{sub 2}) groups as well as on hydrogen-terminated Si(111) having the monohydride (SiH) group. The formation mechanism of the PA-Si(100) interface is investigated within cluster ab initio calculations, and the possible structure of the H:Si(100) surface is discussed based on available data.

  3. J. Mol. Biol. (1988) 201, 751-754 Aromatic Rings Act as Hydrogen

    E-Print Network [OSTI]

    Levitt, Michael

    J. Mol. Biol. (1988) 201, 751-754 Aromatic Rings Act as Hydrogen Bond Acceptors Michael Levitt that there is a significant interaction between a hydrogen bond donor (like the > NH group) and the centre of a benzene ring, which acts as a hydrogen bond acceptor. This interaction, hvdrogen bond, which is about half as strong

  4. Hybrid Two-Dimensional Electronic Systems and Other Applications of sp-2 Bonded Light Elements

    E-Print Network [OSTI]

    Kessler, Brian Maxwell

    2010-01-01T23:59:59.000Z

    A.4 A.5 vii List of Tables DOE Hydrogen Storage Targets forsp-2 Bonded Materials 5 Hydrogen Storage 5.1 Motivation andJeffrey R. Long. Hydrogen storage in a microporous metal-

  5. Sandia National Laboratories: studying hydrogen's effects on...

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

    studying hydrogen's effects on materials and engines Linde, Sandia Partnership Looks to Expand Hydrogen Fueling Network On February 26, 2015, in Center for Infrastructure Research...

  6. Sandia National Laboratories: fully certified commercial hydrogen...

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

    fully certified commercial hydrogen fueling station Linde, Sandia Partnership Looks to Expand Hydrogen Fueling Network On February 26, 2015, in Center for Infrastructure Research...

  7. Integrating large-scale functional genomics data to dissect metabolic networks for hydrogen production

    SciTech Connect (OSTI)

    Harwood, Caroline S

    2012-12-17T23:59:59.000Z

    The goal of this project is to identify gene networks that are critical for efficient biohydrogen production by leveraging variation in gene content and gene expression in independently isolated Rhodopseudomonas palustris strains. Coexpression methods were applied to large data sets that we have collected to define probabilistic causal gene networks. To our knowledge this a first systems level approach that takes advantage of strain-to strain variability to computationally define networks critical for a particular bacterial phenotypic trait.

  8. aerobic hydrogen-consuming bacteria: Topics by E-print Network

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

    aerobic hydrogen-consuming bacteria First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Diversity of...

  9. Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O

    SciTech Connect (OSTI)

    Zhao, Yafan; Yang, Yong; Mims, Charles A.; Peden, Charles HF; Li, Jun; Mei, Donghai

    2011-05-31T23:59:59.000Z

    Methanol synthesis from CO2 hydrogenation on supported Cu catalysts is of considerable importance in the chemical and energy industries. Although extensive experimental and theoretical efforts have been carried out in the past decades, the most fundamental questions such as the reaction mechanisms and the key reaction intermediates are still in debate. In the present work, a comprehensive reaction network for CO2 hydrogenation to methanol on Cu(111) was studied using periodic density functional theory (DFT) calculations. All of the elementary reaction steps in the reaction network were identified in an unbiased way with the dimer method. Our calculation results show that methanol synthesis from direct hydrogenation of formate on Cu(111) is not feasible due to the high activation barriers for some of the elementary steps. Instead, we find that CO2 hydrogenation to hydrocarboxyl (trans-COOH) is kinetically more favorable than formate in the presence of H2O via a unique proton transfer mechanism. The trans-COOH is then converted into hydroxymethylidyne (COH) via dihydroxycarbene (COHOH) intermediates, followed by three consecutive hydrogenation steps to form hydroxymethylene (HCOH), hydroxymethyl (H2COH), and methanol. This is consistent with recent experimental observations [1], which indicate that direct hydrogenation of formate will not produce methanol under dry hydrogen conditions. Thus, both experiment and computational modeling clearly demonstrate the important role of trace amounts of water in methanol synthesis from CO2 hydrogenation on Cu catalysts. The proposed methanol synthesis route on Cu(111) not only provides new insights into methanol synthesis chemistry, but also demonstrates again that spectroscopically observed surface species are often not critical reaction intermediates but rather spectator species. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  10. Polymer system for gettering hydrogen

    DOE Patents [OSTI]

    Shepodd, Timothy Jon (330 Thrasher Ave., Livermore, Alameda County, CA 94550); Whinnery, LeRoy L. (4929 Julie St., Livermore, Alameda County, CA 94550)

    2000-01-01T23:59:59.000Z

    A novel composition comprising organic polymer molecules having carbon-carbon double bonds, for removing hydrogen from the atmosphere within enclosed spaces. Organic polymers molecules containing carbon-carbon double bonds throughout their structures, preferably polybutadiene, polyisoprene and derivatives thereof, intimately mixed with an insoluble catalyst composition, comprising a hydrogenation catalyst and a catalyst support, preferably Pd supported on carbon, provide a hydrogen getter composition useful for removing hydrogen from enclosed spaces even in the presence of contaminants such as common atmospheric gases, water vapor, carbon dioxide, ammonia, oil mists, and water. The hydrogen getter composition disclosed herein is particularly useful for removing hydrogen from enclosed spaces containing potentially explosive mixtures of hydrogen and oxygen.

  11. Investing in Bonds

    E-Print Network [OSTI]

    Johnson, Jason; Polk, Wade

    2002-08-12T23:59:59.000Z

    Bonds, which are issued by governments and corporations, can be an important part of one's investment portfolio. U.S. government bonds, municipal bonds, zero-coupon bonds and other types are described. Also learn strategies for coping with inflation...

  12. Ion aggregation in high salt solutions: Ion network versus ion cluster

    SciTech Connect (OSTI)

    Kim, Seongheun; Kim, Heejae; Choi, Jun-Ho; Cho, Minhaeng, E-mail: mcho@korea.ac.kr [Department of Chemistry, Korea University, Seoul 136-713 (Korea, Republic of)

    2014-09-28T23:59:59.000Z

    The critical aggregation phenomena are ubiquitous in many self-assembling systems. Ions in high salt solutions could also spontaneously form larger ion aggregates, but their effects on hydrogen-bond structures in water have long been controversial. Here, carrying out molecular dynamics (MD) simulation studies of high salt solutions and comparing the MD simulation results with infrared absorption and pump-probe spectroscopy of O–D stretch mode of HDO in highly concentrated salt solutions and {sup 13}C-NMR chemical shift of S{sup 13}CN{sup ?} in KSCN solutions, we find evidence on the onset of ion aggregate and large-scale ion-ion network formation that concomitantly breaks water hydrogen-bond structure in certain salt solutions. Despite that these experimental results cannot provide direct evidence on the three-dimensional morphological structures of ion aggregates, they serve as reference data for verifying MD simulation methods. The MD results suggest that disrupted water hydrogen-bond network is intricately intertwined with ion-ion network. This further shows morphological variation of ion aggregate structures from ion cluster to ion network in high salt solutions that are interrelated to the onset of macroscopic aggregate formation and the water hydrogen-bond structure making and breaking processes induced by Hofmeister ions.

  13. UC Davis Models: Geospatial Station Network Design Tool and Hydrogen Infrastructure Rollout Economic Analysis Model

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onYouTube YouTube Note: Since the.pdfBreakingMayDepartmentTestFeedEnergyUC Davis Models Geospatial Station Network

  14. Qualitative and Quantitative Measurements of Hydrogen Bond

    E-Print Network [OSTI]

    Loening, Niko

    . Rychnovsky,§ Michael Barfield,| and Daniel J. O'Leary*, Department of Chemistry, Lewis and Clark College.; Barfield, M.; O'Leary, D. J. Org. Lett. 2000, 2, 2077-2080. (b) Barfield, M.; Bergset, J. M.; O'Leary, D. J

  15. Pauling bond strength, bond length and electron density distribution...

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

    Pauling bond strength, bond length and electron density distribution. Pauling bond strength, bond length and electron density distribution. Abstract: A power law regression...

  16. Photoelectrochemical water splitting and hydrogen generation by a spontaneously formed InGaN nanowall network

    SciTech Connect (OSTI)

    Alvi, N. H., E-mail: nhalvi@isom.upm.es, E-mail: r.noetzel@isom.upm.es; Soto Rodriguez, P. E. D.; Kumar, Praveen; Gómez, V. J.; Aseev, P.; Nötzel, R., E-mail: nhalvi@isom.upm.es, E-mail: r.noetzel@isom.upm.es [ISOM Institute for Systems Based on Optoelectronics and Microtechnology, ETSI Telecomunicación, Universidad Politécnica de Madrid, Ciudad Universitaria s/n, 28040 Madrid (Spain); Alvi, A. H. [Department of Physics, Government College University, Faisalabad (Pakistan); Alvi, M. A. [Department of Chemistry, Government College University, Faisalabad (Pakistan); Willander, M. [Department of Science and Technology (ITN), Campus Norrköping, Linköping University, 60174 Norrköping (Sweden)

    2014-06-02T23:59:59.000Z

    We investigate photoelectrochemical water splitting by a spontaneously formed In-rich InGaN nanowall network, combining the material of choice with the advantages of surface texturing for light harvesting by light scattering. The current density for the InGaN-nanowalls-photoelectrode at zero voltage versus the Ag/AgCl reference electrode is 3.4?mA cm{sup ?2} with an incident-photon-to-current-conversion efficiency (IPCE) of 16% under 350?nm laser illumination with 0.075?W·cm{sup ?2} power density. In comparison, the current density for a planar InGaN-layer-photoelectrode is 2?mA cm{sup ?2} with IPCE of 9% at zero voltage versus the Ag/AgCl reference electrode. The H{sub 2} generation rates at zero externally applied voltage versus the Pt counter electrode per illuminated area are 2.8 and 1.61??mol·h{sup ?1}·cm{sup ?2} for the InGaN nanowalls and InGaN layer, respectively, revealing ?57% enhancement for the nanowalls.

  17. Surety Bond Program (Maryland)

    Broader source: Energy.gov [DOE]

    The Surety Bond Program, a program of the Maryland Small Business Development Financing Authority, assists eligible small businesses in obtaining bid, performance or payment bonds necessary to...

  18. The Ties That Bond: Re-Examining the Relationship between Facebook Use and Bonding Social Capital

    E-Print Network [OSTI]

    Michigan, University of

    The Ties That Bond: Re-Examining the Relationship between Facebook Use and Bonding Social Capital established a positive relationship between measures of Facebook use and perceptions of social capital. Like other social network sites, Facebook is especially well-positioned to enhance users' bridging social

  19. Hydrogen Cryomagnetics

    E-Print Network [OSTI]

    Glowacki, B. A.; Hanely, E.; Nuttall, W. J.

    2014-01-01T23:59:59.000Z

    in our current approach. The liquefaction of hydrogen allows also for its use in transport applications for example BMW developed a car that utilises liquid hydrogen instead of compressed gas hydrogen making the use of cryogenic hydrogen even more... efficient. 11     Figure 13. Decentralised production of hydrogen pathways for Energy and Hydrogen Cryomagnetic solutions for a hospital environment. The shaded region in the figure represents the decentralised production of hydrogen using renewable...

  20. Determination of Optimal Process Flowrates and Reactor Design for Autothermal Hydrogen Production in a Heat-Integrated Ceramic Microchannel Network 

    E-Print Network [OSTI]

    Damodharan, Shalini

    2012-07-16T23:59:59.000Z

    emissions [19]. Hence, hydrogen can be produced on large scale from biomass feedstocks in centralized facilities and subsequently distributed at fueling stations and/or community locations as a universal clean fuel for transportation and power...

  1. Determination of Optimal Process Flowrates and Reactor Design for Autothermal Hydrogen Production in a Heat-Integrated Ceramic Microchannel Network

    E-Print Network [OSTI]

    Damodharan, Shalini

    2012-07-16T23:59:59.000Z

    emissions [19]. Hence, hydrogen can be produced on large scale from biomass feedstocks in centralized facilities and subsequently distributed at fueling stations and/or community locations as a universal clean fuel for transportation and power...

  2. FTIR Difference Spectroscopy Studies of Residue Roles at the Mn4Ca Cluster and the Hydrogen Bonding Network in Photosystem II

    E-Print Network [OSTI]

    Service, Rachel J.

    2011-01-01T23:59:59.000Z

    source (98% 15 N enrichment, Cambridge Isotope Laboratories,99% 13 C enrichment, Cambridge Isotope Laboratories,D 2 O (99.9% enrichment, Cambridge Isotope Laboratories,

  3. FTIR Difference Spectroscopy Studies of Residue Roles at the Mn4Ca Cluster and the Hydrogen Bonding Network in Photosystem II

    E-Print Network [OSTI]

    Service, Rachel J.

    2011-01-01T23:59:59.000Z

    Structural Aspects of Bioenergetics (Wikström, M. , Ed. ) ppStructural Aspects of Bioenergetics (Wikstr m, M. , Ed. ) ppStructural Aspects of Bioenergetics (Wikstr m, M. , Ed. ) pp

  4. Hydrogen sensor

    DOE Patents [OSTI]

    Duan, Yixiang (Los Alamos, NM); Jia, Quanxi (Los Alamos, NM); Cao, Wenqing (Katy, TX)

    2010-11-23T23:59:59.000Z

    A hydrogen sensor for detecting/quantitating hydrogen and hydrogen isotopes includes a sampling line and a microplasma generator that excites hydrogen from a gas sample and produces light emission from excited hydrogen. A power supply provides power to the microplasma generator, and a spectrometer generates an emission spectrum from the light emission. A programmable computer is adapted for determining whether or not the gas sample includes hydrogen, and for quantitating the amount of hydrogen and/or hydrogen isotopes are present in the gas sample.

  5. Sandia National Laboratories: Hydrogen Fueling Infrastructure...

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

    and Station Technology Linde, Sandia Partnership Looks to Expand Hydrogen Fueling Network On February 26, 2015, in Center for Infrastructure Research and Innovation (CIRI), Energy,...

  6. Centrosymmetric [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} vs. noncentrosymmetric polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}: A hydrogen-bonding effect on the out-of-center distortion of TiF{sub 6} octahedra

    SciTech Connect (OSTI)

    Kim, Eun-ah [Department of Chemistry Education, Chung-Ang University, Seoul 156-756 (Korea, Republic of)] [Department of Chemistry Education, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Lee, Dong Woo [Department of Chemistry, Chung-Ang University, Seoul 156-756 (Korea, Republic of)] [Department of Chemistry, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Ok, Kang Min, E-mail: kmok@cau.ac.kr [Department of Chemistry, Chung-Ang University, Seoul 156-756 (Korea, Republic of)

    2012-11-15T23:59:59.000Z

    The syntheses, structures, and characterization of organically templated zero-dimensional titanium fluoride materials, A{sub 2}TiF{sub 6} (A=[N(CH{sub 3}){sub 4}] or [C(NH{sub 2}){sub 3}]), are reported. Phase pure samples of A{sub 2}TiF{sub 6} were synthesized by either solvothermal reaction method or a simple mixing method. While [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} crystallizes in a centrosymmetric space group, R-3, [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} crystallizes in a noncentrosymmetric polar space group, Cm. The asymmetric out-of-center distortion of TiF{sub 6} octahedra in polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} are attributable to the hydrogen-bonding interactions between the fluorine atoms in TiF{sub 6} octahedra and the nitrogen atoms in the [C(NH{sub 2}){sub 3}]{sup +} cation. Powder second-harmonic generation (SHG) measurements on the [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}, using 1064 nm radiation, indicate the material has SHG efficiency of 25 Multiplication-Sign that of {alpha}-SiO{sub 2}, which indicates an average nonlinear optical susceptibility, Left-Pointing-Angle-Bracket d{sub eff} Right-Pointing-Angle-Bracket {sub exp} of 2.8 pm/V. Additional SHG measurements reveal that the material is not phase-matchable (Type 1). The magnitudes of out-of-center distortions and dipole moment calculations for TiF{sub 6} octahedra will be also reported. - Graphical abstract: The out-of-center distortion of TiF{sub 6} octahedron in the polar noncentrosymmetric [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} is attributable to the hydrogen-bonding interactions between the F in TiF{sub 6} octahedron and the H-N in the [C(NH{sub 2}){sub 3}]{sup +}. Highlights: Black-Right-Pointing-Pointer Two titanium fluorides materials have been synthesized in high yields. Black-Right-Pointing-Pointer Hydrogen-bonds are crucial for the out-of-center distortion of TiF{sub 6} octahedra. Black-Right-Pointing-Pointer [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} has a SHG efficiency of 25 Multiplication-Sign that of {alpha}-SiO{sub 2}.

  7. Bond Financing (New Jersey)

    Broader source: Energy.gov [DOE]

    Bond financing is available to eligible businesses through the New Jersey Economic Development Authority, in the amount of $500,000 to $10 million. The bonds can be used to finance capital...

  8. Essays on corporate bonds

    E-Print Network [OSTI]

    Bao, Jack (Jack C.)

    2009-01-01T23:59:59.000Z

    This thesis consists of three empirical essays on corporate bonds, examining the role of both credit risk and liquidity. In the first chapter, I test the ability of structural models of default to price corporate bonds in ...

  9. Local Government Revenue Bonds (Montana)

    Broader source: Energy.gov [DOE]

    Limited obligation local government bonds ("special revenue bonds") may be issued for qualified electric energy generation facilities, including those powered by renewables. These bonds generally...

  10. Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals

    SciTech Connect (OSTI)

    Dharmawardhana, C.C. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)] [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Misra, A. [Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, KS 66045 (United States)] [Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, KS 66045 (United States); Aryal, S.; Rulis, P. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)] [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Ching, W.Y., E-mail: ccdxz8@mail.umkc.edu [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)

    2013-10-15T23:59:59.000Z

    Atomic scale properties of calcium silicate hydrate (CSH), the main binding phase of hardened Portland cement, are not well understood. Over a century of intense research has identified almost 50 different crystalline CSH minerals which are mainly categorized by their Ca/Si ratio. The electronic structure and interatomic bonding in four major CSH crystalline phases with structures close to those found in hardened cement are investigated via ab initio methods. Our result reveals the critical role of hydrogen bonding and importance of specifying precise locations for water molecules. Quantitative analysis of contributions from different bond types to the overall cohesion shows that while the Si-O covalent bonds dominate, the hydrogen bonding and Ca-O bonding are also very significant. Calculated results reveal the correlation between bond topology and interlayer cohesion. The overall bond order density (BOD) is found to be a more critical measure than the Ca/Si ratio in classifying different CSH crystals.

  11. Code for Hydrogen Hydrogen Pipeline

    E-Print Network [OSTI]

    #12;2 Code for Hydrogen Pipelines Hydrogen Pipeline Working Group Workshop Augusta, Georgia August development · Charge from BPTCS to B31 Standards Committee for Hydrogen Piping/Pipeline code development · B31.12 Status & Structure · Hydrogen Pipeline issues · Research Needs · Where Do We Go From Here? #12;4 Code

  12. Bonding thermoplastic polymers

    DOE Patents [OSTI]

    Wallow, Thomas I. (Fremont, CA); Hunter, Marion C. (Livermore, CA); Krafcik, Karen Lee (Livermore, CA); Morales, Alfredo M. (Livermore, CA); Simmons, Blake A. (San Francisco, CA); Domeier, Linda A. (Danville, CA)

    2008-06-24T23:59:59.000Z

    We demonstrate a new method for joining patterned thermoplastic parts into layered structures. The method takes advantage of case-II permeant diffusion to generate dimensionally controlled, activated bonding layers at the surfaces being joined. It is capable of producing bonds characterized by cohesive failure while preserving the fidelity of patterned features in the bonding surfaces. This approach is uniquely suited to production of microfluidic multilayer structures, as it allows the bond-forming interface between plastic parts to be precisely manipulated at micrometer length scales. The bond enhancing procedure is easily integrated in standard process flows and requires no specialized equipment.

  13. Private Activity Revenue Bonds (Maryland)

    Broader source: Energy.gov [DOE]

    Private Activity Revenue Bonds are available in the form of both taxable bonds and tax-exempt bonds. Both types of bonds provide access to long-term capital markets for fixed asset financing....

  14. Metal complexes with bifunctional imidazolyl phosphines for catalytic organic transformations : applications in homogeneous and polymer supported alkene isomerization , and hydrogen deuterium exchange

    E-Print Network [OSTI]

    Erdogan, Gulin

    2012-01-01T23:59:59.000Z

    11   Figure 1.11. Alkyne hydrogen bonding in intermediatesstructure of 2.26, hydrogens and counter anion hidden forstructure of 2.27, hydrogens and counter anion hidden for

  15. Florida Hydrogen Initiative

    SciTech Connect (OSTI)

    Block, David L

    2013-06-30T23:59:59.000Z

    The Florida Hydrogen Initiative (FHI) was a research, development and demonstration hydrogen and fuel cell program. The FHI program objectives were to develop Florida?s hydrogen and fuel cell infrastructure and to assist DOE in its hydrogen and fuel cell activities The FHI program funded 12 RD&D projects as follows: Hydrogen Refueling Infrastructure and Rental Car Strategies -- L. Lines, Rollins College This project analyzes strategies for Florida's early stage adaptation of hydrogen-powered public transportation. In particular, the report investigates urban and statewide network of refueling stations and the feasibility of establishing a hydrogen rental-car fleet based in Orlando. Methanol Fuel Cell Vehicle Charging Station at Florida Atlantic University ? M. Fuchs, EnerFuel, Inc. The project objectives were to design, and demonstrate a 10 kWnet proton exchange membrane fuel cell stationary power plant operating on methanol, to achieve an electrical energy efficiency of 32% and to demonstrate transient response time of less than 3 milliseconds. Assessment of Public Understanding of the Hydrogen Economy Through Science Center Exhibits, J. Newman, Orlando Science Center The project objective was to design and build an interactive Science Center exhibit called: ?H2Now: the Great Hydrogen Xchange?. On-site Reformation of Diesel Fuel for Hydrogen Fueling Station Applications ? A. Raissi, Florida Solar Energy Center This project developed an on-demand forecourt hydrogen production technology by catalytically converting high-sulfur hydrocarbon fuels to an essentially sulfur-free gas. The removal of sulfur from reformate is critical since most catalysts used for the steam reformation have limited sulfur tolerance. Chemochromic Hydrogen Leak Detectors for Safety Monitoring ? N. Mohajeri and N. Muradov, Florida Solar Energy Center This project developed and demonstrated a cost-effective and highly selective chemochromic (visual) hydrogen leak detector for safety monitoring at any facility engaged in transport, handling and use of hydrogen. Development of High Efficiency Low Cost Electrocatalysts for Hydrogen Production and PEM Fuel Cell Applications ? M. Rodgers, Florida Solar Energy Center The objective of this project was to decrease platinum usage in fuel cells by conducting experiments to improve catalyst activity while lowering platinum loading through pulse electrodeposition. Optimum values of several variables during electrodeposition were selected to achieve the highest electrode performance, which was related to catalyst morphology. Understanding Mechanical and Chemical Durability of Fuel Cell Membrane Electrode Assemblies ? D. Slattery, Florida Solar Energy Center The objective of this project was to increase the knowledge base of the degradation mechanisms for membranes used in proton exchange membrane fuel cells. The results show the addition of ceria (cerium oxide) has given durability improvements by reducing fluoride emissions by an order of magnitude during an accelerated durability test. Production of Low-Cost Hydrogen from Biowaste (HyBrTec?) ? R. Parker, SRT Group, Inc., Miami, FL This project developed a hydrogen bromide (HyBrTec?) process which produces hydrogen bromide from wet-cellulosic waste and co-produces carbon dioxide. Eelectrolysis dissociates hydrogen bromide producing recyclable bromine and hydrogen. A demonstration reactor and electrolysis vessel was designed, built and operated. Development of a Low-Cost and High-Efficiency 500 W Portable PEMFC System ? J. Zheng, Florida State University, H. Chen, Bing Energy, Inc. The objectives of this project were to develop a new catalyst structures comprised of highly conductive buckypaper and Pt catalyst nanoparticles coated on its surface and to demonstrate fuel cell efficiency improvement and durability and cell cost reductions in the buckypaper based electrodes. Development of an Interdisciplinary Hydrogen and Fuel Cell Technology Academic Program ? J. Politano, Florida Institute of Technology, Melbourne, FL This project developed a hydrogen and fuel cel

  16. Liquid Hydrogen Delivery - Strategic Directions for Hydrogen...

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

    Liquid Hydrogen Delivery - Strategic Directions for Hydrogen Delivery Workshop Liquid Hydrogen Delivery - Strategic Directions for Hydrogen Delivery Workshop Targets, barriers and...

  17. Reliability of Bonded Interfaces

    Broader source: Energy.gov [DOE]

    2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting

  18. Hydrogen Storage

    Fuel Cell Technologies Publication and Product Library (EERE)

    This 2-page fact sheet provides a brief introduction to hydrogen storage technologies. Intended for a non-technical audience, it explains the different ways in which hydrogen can be stored, as well a

  19. Hydrogen Safety

    Fuel Cell Technologies Publication and Product Library (EERE)

    This 2-page fact sheet, intended for a non-technical audience, explains the basic properties of hydrogen and provides an overview of issues related to the safe use of hydrogen as an energy carrier.

  20. Hydrogen Analysis

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

    A H2A: Hydrogen Analysis Margaret K. Mann DOE Hydrogen, Fuel Cells, and Infrastructure Technologies Program Systems Analysis Workshop July 28-29, 2004 Washington, D.C. H2A Charter...

  1. Trending: Metal Oxo Bonds

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

    including materials science, chemistry, and biology. Highly covalent metal-oxygen multiple bonds (metal oxos) are the building blocks of metal oxides and have a bearing...

  2. Electronic structures of transition metal to hydrogen bonds: oxidative addition of dihydrogen to a square planar rhodium complex and quantum mechanical prediction of the geometry of a metal hydride

    E-Print Network [OSTI]

    Halpin, Carolyn F.

    1986-01-01T23:59:59.000Z

    and applications is dihydrogen or molecular hydrogen. Both the Heber process, in which nitrogen is converted to ammonia on an iron catalyst, and the Fischer-Tropsch synthesis, in which carbon monoxide is converted to hydrocarbons over iron and cobalt catalysts... systems containing hydride ligands. This work presents a computational method for examining the energetics and structures of two systems. The reaction RhC1(CO)(PHs)z + Hz ~ (H)zRhC1(CO)(PHs)z was examined to a~plain why the oxidation of RhCI(CO...

  3. Hydrogen Storage Technologies Hydrogen Delivery

    E-Print Network [OSTI]

    Hydrogen Storage Technologies Roadmap Hydrogen Delivery Technical Team Roadmap June 2013 #12;This). The Hydrogen Delivery Technical Team is one of 12 U.S. DRIVE technical teams ("tech teams") whose mission and clean advanced lightduty vehicles, as well as related energy infrastructure. For more information about

  4. New Pathways and Metrics for Enhanced, Reversible Hydrogen Storage in Boron-Doped Carbon Nanospaces

    SciTech Connect (OSTI)

    Pfeifer, Peter [University of Missouri; Wexler, Carlos [University of Missouri; Hawthorne, M. Frederick [University of Missouri; Lee, Mark W. [University of Missouri; Jalistegi, Satish S. [University of Missouri

    2014-08-14T23:59:59.000Z

    This project, since its start in 2007—entitled “Networks of boron-doped carbon nanopores for low-pressure reversible hydrogen storage” (2007-10) and “New pathways and metrics for enhanced, reversible hydrogen storage in boron-doped carbon nanospaces” (2010-13)—is in support of the DOE's National Hydrogen Storage Project, as part of the DOE Hydrogen and Fuel Cells Program’s comprehensive efforts to enable the widespread commercialization of hydrogen and fuel cell technologies in diverse sectors of the economy. Hydrogen storage is widely recognized as a critical enabling technology for the successful commercialization and market acceptance of hydrogen powered vehicles. Storing sufficient hydrogen on board a wide range of vehicle platforms, at energy densities comparable to gasoline, without compromising passenger or cargo space, remains an outstanding technical challenge. Of the main three thrust areas in 2007—metal hydrides, chemical hydrogen storage, and sorption-based hydrogen storage—sorption-based storage, i.e., storage of molecular hydrogen by adsorption on high-surface-area materials (carbons, metal-organic frameworks, and other porous organic networks), has emerged as the most promising path toward achieving the 2017 DOE storage targets of 0.055 kg H2/kg system (“5.5 wt%”) and 0.040 kg H2/liter system. The objective of the project is to develop high-surface-area carbon materials that are boron-doped by incorporation of boron into the carbon lattice at the outset, i.e., during the synthesis of the material. The rationale for boron-doping is the prediction that boron atoms in carbon will raise the binding energy of hydro- gen from 4-5 kJ/mol on the undoped surface to 10-14 kJ/mol on a doped surface, and accordingly the hydro- gen storage capacity of the material. The mechanism for the increase in binding energy is electron donation from H2 to electron-deficient B atoms, in the form of sp2 boron-carbon bonds. Our team is proud to have demonstrated the predicted increase in binding energy experimentally, currently at ~10 kJ/mol. The synthetic route for incorporation of boron at the outset is to create appropriately designed copoly- mers, with a boron-free and a boron-carrying monomer, followed by pyrolysis of the polymer, yielding a bo- ron-substituted carbon scaffold in which boron atoms are bonded to carbon atoms by synthesis. This is in contrast to a second route (funded by DE-FG36-08GO18142) in which first high-surface area carbon is cre- ated and doped by surface vapor deposition of boron, with incorporation of the boron into the lattice the final step of the fabrication. The challenge in the first route is to create high surface areas without compromising sp2 boron-carbon bonds. The challenge in the second route is to create sp2 boron-carbon bonds without com- promising high surface areas.

  5. Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon T. A. Abtew* and D. A. Drabold

    E-Print Network [OSTI]

    Drabold, David

    Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon T. A first-principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also

  6. Effect of temperature on layer separation by plasma hydrogenation

    SciTech Connect (OSTI)

    Di, Z. F.; Wang, Y. Q.; Nastasi, M. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Rossi, F. [Joint Research Centre, European Commission, 21020 Ispra (Italy); Shao, L. [Department of Nuclear Engineering, Texas A and M University, 3133 TAMU, College Station, Texas 77843 (United States); Thompson, P. E. [Code 6812, Naval Research Laboratory, Washington, D.C. 20375-5347 (United States)

    2008-12-22T23:59:59.000Z

    We have studied hydrogen diffusion in plasma hydrogenated Si/SiGe/Si heterostructure at different temperatures. At low temperature, intrinsic point defects in the molecular beam epitaxy grown Si capping layer are found to compete with the buried strain SiGe layer for hydrogen trapping. The interaction of hydrogen with point defects affects the hydrogen long-range diffusion, and restricts the amount of hydrogen available for trapping by the SiGe layer. However, hydrogen trapping by the capping layer is attenuated with increasing hydrogenation temperature allowing more hydrogen to be trapped in the strain SiGe layer with subsequent surface blister formation. A potential temperature window for plasma hydrogenation induced layer separation is identified based on the combined considerations of trap-limited diffusion at low temperature and outdiffusion of H{sub 2} molecule together with the dissociation of Si-H bonds inside of H platelet at high temperature.

  7. Effect of temperature on layer separation by plasma-hydrogenation

    SciTech Connect (OSTI)

    Di, Zengfeng [Los Alamos National Laboratory; Michael, Nastasi A [Los Alamos National Laboratory; Wang, Yongqiang [Los Alamos National Laboratory

    2008-01-01T23:59:59.000Z

    We have studied hydrogen diffusion in plasma hydrogenated Si/SiGe/Si heterostructure at different temperatures. At low temperature, intrinsic point defects in the molecular beam epitaxy grown Si capping layer are found to compete with the buried strain SiGe layer for hydrogen trapping. The interaction of hydrogen with point defects affects the hydrogen long-range diffusion, and restricts the amount of hydrogen available for trapping by the SiGe layer. However, hydrogen trapping by the capping layer is attenuated with increasing hydrogenation temperature allowing more hydrogen to be trapped in the strain SiGe layer with subsequent surface blister formation. A potential temperature window for plasma hydrogenation induced layer separation is identified based on the combined considerations of trap-limited diffusion at low temperature and outdiffusion of H{sub 2} molecule together with the dissociation of Si-H bonds inside of H platelet at high temperature.

  8. U.S. Department of Energy Hydrogen Program www.hydrogen.energy.gov

    E-Print Network [OSTI]

    U.S. Department of Energy Hydrogen Program www.hydrogen.energy.gov T elecommunications providers the operability of cell towers, equipment, and networks. The backup power supply that best meets these objectives on an elaborate network of cell phone towers and field facilities to transmit phone calls and provide services

  9. Fourier-Transform infrared study of weak adsorption of hydrogen on Pt/SiO sub 2

    SciTech Connect (OSTI)

    Szilagyi, T. (Institute of Isotopes, Budapest (Hungary))

    1990-02-01T23:59:59.000Z

    Infrared spectra of weakly bound hydrogen were studied between 300 and 400 K and 1 to 10{sup 5} Pa. A Temkin-type isotherm was found, indicative of surface heterogeneity. Asymmetric infrared band shapes show that several kinds of weakly bonded hydrogen coexist on the surface, having essentially the same kind of bonding but differing slightly in bond strength. The type of interaction between adsorbed hydrogen and carbon monoxide in the surface layer is also discussed.

  10. Sandia National Laboratories: Hydrogen

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

    in Materials & Components Compatibility Hydrogen Behavior Quantitative Risk Assessment Hydrogen Infrastructure Solar Thermochemical Hydrogen Production Market Transformation...

  11. A New and Simple Approach to Determine the Abundance of Hydrogen Molecules on Interstellar Ice Mantles

    E-Print Network [OSTI]

    Hincelin, Ugo; Herbst, Eric

    2014-01-01T23:59:59.000Z

    Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in gas-grain rate equation models is to use an adsorption energy for molecular hydrogen on a pure water substrate. However, at high density and low temperature, when H2 is efficiently adsorbed onto the mantle, its surface abundance can be strongly overestimated if this assumption is still used. Unfortunately, the more detailed microscopic Monte Carlo treatment cannot be used to study the abundance of H2 in ice mantles if a full gas-grain network is utilized. We present a numerical method adapted for rate-equation models that takes into account the possibility that an H2 molecule can, while diffusing on the surface, find itself bound to another hydrogen molecule, with a far weaker bond than the H2-water bond, which can lead to more efficient desorption. We label the ensuing desorp...

  12. Bond Financing Program (New Hampshire)

    Broader source: Energy.gov [DOE]

    BFA’s Bond Financing Program offers tax-exempt and taxable bonds for fixed-asset expansion projects. Industrial development revenue bonds can be used by manufacturers for the acquisition,...

  13. DOE Hydrogen Program Overview

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

    Hydrogen Program A Prospectus for Biological H 2 Production The Hydrogen Economy The hydrogen economy pertains to a world fundamentally different from the one we now know. Hydrogen...

  14. Low Temperature Material Bonding Technique

    DOE Patents [OSTI]

    Ramsey, J. Michael (Knoxville, TN); Foote, Robert S. (Oak Ridge, TN)

    2000-10-10T23:59:59.000Z

    A method of performing a lower temperature bonding technique to bond together two mating pieces of glass includes applying a sodium silicate aqueous solution between the two pieces.

  15. Low temperature material bonding technique

    DOE Patents [OSTI]

    Ramsey, J. Michael (Knoxville, TN); Foote, Robert S. (Oak Ridge, TN)

    2002-02-12T23:59:59.000Z

    A method of performing a lower temperature bonding technique to bond together two mating pieces of glass includes applying a sodium silicate aqueous solution between the two pieces.

  16. Bonding aerogels with polyurethanes

    SciTech Connect (OSTI)

    Matthews, F.M.; Hoffman, D.M.

    1989-11-01T23:59:59.000Z

    Aerogels, porous silica glasses with ultra-fine cell size (30nm), are made by a solution gelation (sol-gel) process. The resulting gel is critical point dried to densities from 0.15--0.60 g/cc. This material is machinable, homogeneous, transparent, coatable and bondable. To bond aerogel an adhesive should have long cure time, no attack on the aerogel structure, and high strength. Several epoxies and urethanes were examined to determine if they satisfied these conditions. Bond strengths above 13 psi were found with double bubble and DP-110 epoxies and XI-208/ODA-1000 and Castall U-2630 urethanes. Hardman Kalex Tough Stuff'' A-85 hardness urethane gave 18 psi bond strength. Hardman A-85, Tuff-Stuff'' was selected for further evaluation because it produced bond strengths comparable to the adherend cohesive strength. 5 refs., 2 figs.

  17. The New Chemical Bond

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

    off when the first convincing experimental evidence of the phi bond showed up for the thorium sandwich complex, as revealed by its elaborate, never-before-seen symmetry. The...

  18. Characterization of anodic bonding

    E-Print Network [OSTI]

    Tudryn, Carissa Debra, 1978-

    2004-01-01T23:59:59.000Z

    Anodic bonding is a common process used in MicroElectroMechanical Systems (MEMS) device fabrication and packaging. Polycrystalline chemical vapor deposited (CVD) silicon carbide (SiC) is emerging as a new MEMS device and ...

  19. Energetics of hydrogen in amorphous silicon: An ab initio study Blair Tuttle*

    E-Print Network [OSTI]

    Adams, James B

    and diffusion are well under- stood. The details of hydrogen transport and bonding in amor- phous silicon have bonding and diffusion.7 The quantity Ea in Fig. 1 is the activation energy for long-range diffusion, Em to H diffusion in c-Si with the bond center site being the transport level.8,11 Regarding the shallow

  20. Bio-Derived Liquids to Hydrogen Distributed Reforming Working...

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

    Energy Laboratory Investigation of Reaction Networks and Active Sites in Bio-Ethanol Steam Reforming over Cobalt Based Catalysts, Umit Ozkan, Ohio State University Hydrogen...

  1. Hydrogen Fueling Systems and Infrastructure

    E-Print Network [OSTI]

    ;Projects Hydrogen Infrastructure Development · Turnkey Commercial Hydrogen Fueling Station · Autothermal

  2. Hydrogen local vibrational modes in semiconductors

    SciTech Connect (OSTI)

    McCluskey, M D [Univ. of California, Berkeley, CA (United States). Dept. of Physics

    1997-06-01T23:59:59.000Z

    Following, a review of experimental techniques, theory, and previous work, the results of local vibrational mode (LVM) spectroscopy on hydrogen-related complexes in several different semiconductors are discussed. Hydrogen is introduced either by annealing in a hydrogen ambient. exposure to a hydrogen plasma, or during growth. The hydrogen passivates donors and acceptors in semiconductors, forming neutral complexes. When deuterium is substituted for hydrogen. the frequency of the LVM decreases by approximately the square root of two. By varying the temperature and pressure of the samples, the microscopic structures of hydrogen-related complexes are determined. For group II acceptor-hydrogen complexes in GaAs, InP, and GaP, hydrogen binds to the host anion in a bond-centered orientation, along the [111] direction, adjacent to the acceptor. The temperature dependent shift of the LVMs are proportional to the lattice thermal energy U(T), a consequence of anharmonic coupling between the LVM and acoustical phonons. In the wide band gap semiconductor ZnSe, epilayers grown by metalorganic chemical vapor phase epitaxy (MOCVD) and doped with As form As-H complexes. The hydrogen assumes a bond-centered orientation, adjacent to a host Zn. In AlSb, the DX centers Se and Te are passivated by hydrogen. The second, third, and fourth harmonics of the wag modes are observed. Although the Se-D complex has only one stretch mode, the Se-H stretch mode splits into three peaks. The anomalous splitting is explained by a new interaction between the stretch LVM and multi-phonon modes of the lattice. As the temperature or pressure is varied, and anti-crossing is observed between LVM and phonon modes.

  3. Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids

    SciTech Connect (OSTI)

    Marshall, Bennett D., E-mail: bennettd1980@gmail.com; Chapman, Walter G. [Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)] [Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)

    2013-12-07T23:59:59.000Z

    We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi-density formalism. We specifically consider the case of an associating hard sphere with two association sites and both pairwise and triplet contributions to the energy, such that the first bond in an associated cluster receives an energy ??{sup (1)} and each subsequent bond in the cluster receives an energy ??{sup (2)}. To test the theory we perform new Monte Carlo simulations for potentials of this type. Theory and simulation are found to be in excellent agreement. We show that decreasing the energetic benefit of hydrogen bonding can actually result in a decrease in internal energy in the fluid. We also predict that when ?{sup (1)} = 0 and ?{sup (2)} is nonzero there is a transition temperature where the system transitions from a fluid of monomers to a mixture of monomers and very long chains.

  4. Hydrogen Production

    Fuel Cell Technologies Publication and Product Library (EERE)

    This 2-page fact sheet provides a brief introduction to hydrogen production technologies. Intended for a non-technical audience, it explains how different resources and processes can be used to produ

  5. Dynamics of hydrogen in silicon

    SciTech Connect (OSTI)

    Shirai, Koun [ISIR, Osaka University, 8-1, Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Hamada, Ikutaro [International Center for Materials Nanoarchitectonics, NIMS, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan); Katayama-Yoshida, Hiroshi [Grad. School of Eng. Sci., Osaka University, 1-3, Machikaneyama, Toyonaka 560-8531 (Japan)

    2014-02-21T23:59:59.000Z

    The frequency of local hydrogen vibration in silicon and its decay process have been studied theoretically. It is believed that the H in Si is located at the bond center in equilibrium. By analyzing the discrepancy between the frequency of the antisymmetric stretching mode in a frozen-phonon calculation and the frequency in a molecular dynamic simulation, it is found that the Si–H–Si bond is dynamically bending. The reason is that the adiabatic potential along a direction perpendicular to the bond axis is so flat that random thermal motion of atoms easily scatters the H atom from the axis. A fast relaxation (?1 ps) around the axis hides this bending from observation by slow-response measurements. One consequence of the bending is that it renders the frequency of the symmetric stretching mode higher than when the bond is not bent. Another, more interesting consequence of this bending is the fast decay rate of the antisymmetric stretching mode, in spite of its local-mode character. Again, the ease of conversion of the H motion from parallel to perpendicular to the bond axis is the cause of this fast decay, which is otherwise difficult to explain by a simple combination law of frequencies.

  6. Development and commercialization of hydrogenated nitrile rubber produced by selective hydrogenation

    SciTech Connect (OSTI)

    Kubo, Y. (Nippon Zeon Co., Ltd., Kawasaki (Japan))

    1993-01-01T23:59:59.000Z

    The new hydrogenated nitrile rubber consists of methylene chains, nitrile-side chains, and some C[double bond]C double bonds, and is produced by the selective hydrogenation of the olefin segmers in nitrile rubber, using a specially developed palladium catalyst on a silica support. The development of this new rubber was in response to users' demands for greater oil and heat resistance; and the superior physical and chemical properties make this new rubber useful in the automotive, petroleum, and chemical industries.

  7. Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

    E-Print Network [OSTI]

    Goddard III, William A.

    Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination determined the detailed sequence of reactions for hydrogen combustion with and without the BB. We validate

  8. Exchange of deeply trapped and interstitial hydrogen in silicon Blair Tuttle

    E-Print Network [OSTI]

    Adams, James B

    Exchange of deeply trapped and interstitial hydrogen in silicon Blair Tuttle Department of Physics Engineering, Arizona State University, Tempe, Arizona 85287-6006 Received 22 May 1998; revised manuscript mechanisms between an interstitial hydrogen atom and a deeply bound H at a silicon-hydrogen bond. We

  9. Chemically bonded phospho-silicate ceramics

    DOE Patents [OSTI]

    Wagh, Arun S. (Orland Park, IL); Jeong, Seung Y. (Westmont, IL); Lohan, Dirk (Chicago, IL); Elizabeth, Anne (Chicago, IL)

    2003-01-01T23:59:59.000Z

    A chemically bonded phospho-silicate ceramic formed by chemically reacting a monovalent alkali metal phosphate (or ammonium hydrogen phosphate) and a sparsely soluble oxide, with a sparsely soluble silicate in an aqueous solution. The monovalent alkali metal phosphate (or ammonium hydrogen phosphate) and sparsely soluble oxide are both in powder form and combined in a stochiometric molar ratio range of (0.5-1.5):1 to form a binder powder. Similarly, the sparsely soluble silicate is also in powder form and mixed with the binder powder to form a mixture. Water is added to the mixture to form a slurry. The water comprises 50% by weight of the powder mixture in said slurry. The slurry is allowed to harden. The resulting chemically bonded phospho-silicate ceramic exhibits high flexural strength, high compression strength, low porosity and permeability to water, has a definable and bio-compatible chemical composition, and is readily and easily colored to almost any desired shade or hue.

  10. Hydrogen program overview

    SciTech Connect (OSTI)

    Gronich, S. [Dept. of Energy, Washington, DC (United States). Office of Utility Technologies

    1997-12-31T23:59:59.000Z

    This paper consists of viewgraphs which summarize the following: Hydrogen program structure; Goals for hydrogen production research; Goals for hydrogen storage and utilization research; Technology validation; DOE technology validation activities supporting hydrogen pathways; Near-term opportunities for hydrogen; Market for hydrogen; and List of solicitation awards. It is concluded that a full transition toward a hydrogen economy can begin in the next decade.

  11. adaptive ligand recognition: Topics by E-print Network

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

    DNA changes the overall mechanic response of the dsDNA Bielefeld, Universitt 365 Hydrogen Bonding Penalty upon Ligand Binding Hongtao Zhao, Danzhi Huang* Biology and Medicine...

  12. acidic conjugate cleavage: Topics by E-print Network

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

    and Studies on Persistent Intramolecular CHX (X O, S, Br, Cl, and F) Hydrogen Bonds Involving Benzyl Meldrums Acids. Open Access Theses and Dissertations...

  13. ariel satellites: Topics by E-print Network

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

    of the protein backbone is locally hampered by formation of an intramolecular hydrogen bond which Berry, R. Stephen 12 Published OnlineFirst July 28, 2011.Cancer Discovery...

  14. asymmetric protein component: Topics by E-print Network

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

    with polypeptide-like local conformational restrictions and environment-dependent hydrogen bonding-like interactions. Huseyin Kaya; Hue Sun Chan 2000-10-11 10 Confinement to...

  15. alpha 1-microglobulin chromophore: Topics by E-print Network

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

    chromophore and the protein matrix is responsible modifications of the chromophore environment in far-red FPs is the introduction of a hydrogen bond between Verkhusha, Vladislav...

  16. NORDIC HYDROGEN ENERGY FORESIGHT CHALLENGES OF MANAGING THE INTERACTIVE PROCESS

    E-Print Network [OSTI]

    1 NORDIC HYDROGEN ENERGY FORESIGHT ­ CHALLENGES OF MANAGING THE INTERACTIVE PROCESS Annele Eerola the managerial challenges of the Nordic Hydrogen Energy Foresight, a joint effort of the five Nordic countries for successful introduction of hydrogen energy. Development of Nordic networks to gain the required critical mass

  17. A Double-Deletion Method to Quantifying Incremental Binding Energies in Proteins from Experiment: Example of a Destabilizing Hydrogen

    E-Print Network [OSTI]

    Sancho, Javier

    A Double-Deletion Method to Quantifying Incremental Binding Energies in Proteins from Experiment: Example of a Destabilizing Hydrogen Bonding Pair Luis A. Campos,*y Santiago Cuesta-Lo´pez,*z Jon Lo of a specific hydrogen bond in apoflavodoxin to protein stability is investigated by combining theory

  18. The Hype About Hydrogen

    E-Print Network [OSTI]

    Mirza, Umar Karim

    2006-01-01T23:59:59.000Z

    economy based on the hydrogen fuel cell, but this cannot beus to look toward hydrogen. Fuel cell basics, simplifiedthe path to fuel cell commercialization. Hydrogen production

  19. Hydrogen Technologies Group

    SciTech Connect (OSTI)

    Not Available

    2008-03-01T23:59:59.000Z

    The Hydrogen Technologies Group at the National Renewable Energy Laboratory advances the Hydrogen Technologies and Systems Center's mission by researching a variety of hydrogen technologies.

  20. Hydrogen Transition Infrastructure Analysis

    SciTech Connect (OSTI)

    Melendez, M.; Milbrandt, A.

    2005-05-01T23:59:59.000Z

    Presentation for the 2005 U.S. Department of Energy Hydrogen Program review analyzes the hydrogen infrastructure needed to accommodate a transitional hydrogen fuel cell vehicle demand.

  1. Hydrogen Delivery Analysis Models

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

    insert our Research Targets to see the impact List of Delivery Components Compressed Hydrogen Gas Truck (Tube trailer) Compressed Hydrogen Gas Truck Terminal Liquid Hydrogen Truck...

  2. CarbonCarbon Bond Cleavage and Dehydrogenation of Isobutane Over HZSM-5 at Low Pressures and Temperatures

    E-Print Network [OSTI]

    Tesfatsion, Leigh

    Acidic zeolite substrates, such as HZSM-5 are vital cata- lysts in the petrochemical industry, due-temperature activation for C­C bond cleavage to propene and methane, and dehydrogenation to isobutene and hydrogen

  3. Economic Development Bond Program (Iowa)

    Broader source: Energy.gov [DOE]

    Through its Economic Development Bond Program, the Iowa Finance Authority (IFA) issues tax-exempt bonds on behalf of private entities or organizations for eligible purposes. The responsibility for...

  4. Private Activity Bond Allocation (Missouri)

    Broader source: Energy.gov [DOE]

    The Private Activity Bond Allocation Program provides low-interest financing through tax-exempt bonds for certain types of projects, including electric and gas utility projects. Eligible applicants...

  5. Network analysis of proton transfer in liquid water

    SciTech Connect (OSTI)

    Shevchuk, Roman; Rao, Francesco, E-mail: francesco.rao@frias.uni-freiburg.de [Freiburg Institute for Advanced Studies, School of Soft Matter Research, Freiburg im Breisgau (Germany); Agmon, Noam [Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem (Israel)

    2014-06-28T23:59:59.000Z

    Proton transfer in macromolecular systems is a fascinating yet elusive process. In the last ten years, molecular simulations have shown to be a useful tool to unveil the atomistic mechanism. Notwithstanding, the large number of degrees of freedom involved make the accurate description of the process very hard even for the case of proton diffusion in bulk water. Here, multi-state empirical valence bond molecular dynamics simulations in conjunction with complex network analysis are applied to study proton transfer in liquid water. Making use of a transition network formalism, this approach takes into account the time evolution of several coordinates simultaneously. Our results provide evidence for a strong dependence of proton transfer on the length of the hydrogen bond solvating the Zundel complex, with proton transfer enhancement as shorter bonds are formed at the acceptor site. We identify six major states (nodes) on the network leading from the “special pair” to a more symmetric Zundel complex required for transferring the proton. Moreover, the second solvation shell specifically rearranges to promote the transfer, reiterating the idea that solvation beyond the first shell of the Zundel complex plays a crucial role in the process.

  6. Overview of interstate hydrogen pipeline systems.

    SciTech Connect (OSTI)

    Gillette, J .L.; Kolpa, R. L

    2008-02-01T23:59:59.000Z

    The use of hydrogen in the energy sector of the United States is projected to increase significantly in the future. Current uses are predominantly in the petroleum refining sector, with hydrogen also being used in the manufacture of chemicals and other specialized products. Growth in hydrogen consumption is likely to appear in the refining sector, where greater quantities of hydrogen will be required as the quality of the raw crude decreases, and in the mining and processing of tar sands and other energy resources that are not currently used at a significant level. Furthermore, the use of hydrogen as a transportation fuel has been proposed both by automobile manufacturers and the federal government. Assuming that the use of hydrogen will significantly increase in the future, there would be a corresponding need to transport this material. A variety of production technologies are available for making hydrogen, and there are equally varied raw materials. Potential raw materials include natural gas, coal, nuclear fuel, and renewables such as solar, wind, or wave energy. As these raw materials are not uniformly distributed throughout the United States, it would be necessary to transport either the raw materials or the hydrogen long distances to the appropriate markets. While hydrogen may be transported in a number of possible forms, pipelines currently appear to be the most economical means of moving it in large quantities over great distances. One means of controlling hydrogen pipeline costs is to use common rights-of-way (ROWs) whenever feasible. For that reason, information on hydrogen pipelines is the focus of this document. Many of the features of hydrogen pipelines are similar to those of natural gas pipelines. Furthermore, as hydrogen pipeline networks expand, many of the same construction and operating features of natural gas networks would be replicated. As a result, the description of hydrogen pipelines will be very similar to that of natural gas pipelines. The following discussion will focus on the similarities and differences between the two pipeline networks. Hydrogen production is currently concentrated in refining centers along the Gulf Coast and in the Farm Belt. These locations have ready access to natural gas, which is used in the steam methane reduction process to make bulk hydrogen in this country. Production centers could possibly change to lie along coastlines, rivers, lakes, or rail lines, should nuclear power or coal become a significant energy source for hydrogen production processes. Should electrolysis become a dominant process for hydrogen production, water availability would be an additional factor in the location of production facilities. Once produced, hydrogen must be transported to markets. A key obstacle to making hydrogen fuel widely available is the scale of expansion needed to serve additional markets. Developing a hydrogen transmission and distribution infrastructure would be one of the challenges to be faced if the United States is to move toward a hydrogen economy. Initial uses of hydrogen are likely to involve a variety of transmission and distribution methods. Smaller users would probably use truck transport, with the hydrogen being in either the liquid or gaseous form. Larger users, however, would likely consider using pipelines. This option would require specially constructed pipelines and the associated infrastructure. Pipeline transmission of hydrogen dates back to late 1930s. These pipelines have generally operated at less than 1,000 pounds per square inch (psi), with a good safety record. Estimates of the existing hydrogen transmission system in the United States range from about 450 to 800 miles. Estimates for Europe range from about 700 to 1,100 miles (Mohipour et al. 2004; Amos 1998). These seemingly large ranges result from using differing criteria in determining pipeline distances. For example, some analysts consider only pipelines above a certain diameter as transmission lines. Others count only those pipelines that transport hydrogen from a producer to a customer (e.g., t

  7. HYDROGEN REGIONAL INFRASTRUCTURE PROGRAM

    E-Print Network [OSTI]

    HYDROGEN REGIONAL INFRASTRUCTURE PROGRAM IN PENNSYLVANIA HYDROGEN REGIONAL INFRASTRUCTURE PROGRAM date ­ November 23, 2004 · Contract end date ­ March 31, 2006 #12;Hydrogen Regional Infrastructure Program in Pennsylvania Hydrogen Regional Infrastructure Program in Pennsylvania · Objectives ­ Capture

  8. Pauling bond strength, bond length and electron density distribution

    SciTech Connect (OSTI)

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.; Iversen, Bo B.; Spackman, M. A.

    2014-01-18T23:59:59.000Z

    A power law regression equation, = 1.46(/r)-0.19, connecting the average experimental bond lengths, , with the average accumulation of the electron density at the bond critical point, , between bonded metal M and oxygen atoms, determined at ambient conditions for oxide crystals, where r is the row number of the M atom, is similar to the regression equation R(M-O) = 1.39(?(rc)/r)-0.21 determined for three perovskite crystals for pressures as high as 80 GPa. The two equations are also comparable with those, = 1.43(/r)-0.21, determined for a large number of oxide crystals at ambient conditions and = 1.39(/r)-0.22, determined for geometry optimized hydroxyacid molecules, that connect the bond lengths to the average Pauling electrostatic bond strength, , for the M-O bonded interactions. On the basis of the correspondence between the two sets of equations connecting ?(rc) and the Pauling bond strength s with bond length, it appears that Pauling’s simple definition of bond strength closely mimics the accumulation of the electron density between bonded pairs of atoms. The similarity of the expressions for the crystals and molecules is compelling evidence that the M-O bonded interactions for the crystals and molecules 2 containing the same bonded interactions are comparable. Similar expressions, connecting bond lengths and bond strength, have also been found to hold for fluoride, nitride and sulfide molecules and crystals. The Brown-Shannon bond valence, ?, power law expression ? = [R1/(R(M-O)]N that has found wide use in crystal chemistry, is shown to be connected to a more universal expression determined for oxides and the perovskites, = r[(1.41)/]4.76, demonstrating that the bond valence for a bonded interaction is likewise closely connected to the accumulation of the electron density between the bonded atoms. Unlike the Brown-Shannon expression, it is universal in that it holds for the M-O bonded interactions for a relatively wide range of M atoms of the periodic table. The power law equation determined for the oxide crystals at ambient conditions is similar to the power law expression = r[1.46/]5.26 determined for the perovskites at pressures as high as 80 GPa, indicating that the intrinsic connection between R(M-O) and ?(rc) that holds at ambient conditions also holds, to a first approximation, at high pressures.

  9. Hydrogen Technology Validation

    Fuel Cell Technologies Publication and Product Library (EERE)

    This fact sheet provides a basic introduction to the DOE Hydrogen National Hydrogen Learning Demonstration for non-technical audiences.

  10. Hydrogen Analysis Group

    SciTech Connect (OSTI)

    Not Available

    2008-03-01T23:59:59.000Z

    NREL factsheet that describes the general activites of the Hydrogen Analysis Group within NREL's Hydrogen Technologies and Systems Center.

  11. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    So called " stacking" is important in the configuration of DNA and RNA, in protein folding, and in other chemical structures as well, and stacking was what interested...

  12. PredictingtheRelativeStabilitiesof MultiparticleHydrogen-Bonded

    E-Print Network [OSTI]

    Prentiss, Mara

    ,50,707-716. (6) Valdes,C.; Spitz,U. P.;Toledo,L. M.; Kubik,S.w.;Rebek, J.I. J. Am. Chem.Soc 1995,117,12733-45. (7TitrationsUsingDimethylSulfoxide MathaiMammen,EricE.Simanek,andGeorgeM.Whitesides ContributionfromtheDepartmentofChemistryand ChemicalStabilitieswith TitrationsUsingDimethylSulfoxide Mathai Mammen, Eric E. Simanek,and GeorgeM. Whitesides* Contribution from

  13. Intramolecular hydrogen bonding as a synthetic tool to induce chemical

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes | National NuclearInterlibrary

  14. Optical and electrochemical properties of hydrogen-bonded

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)IntegratedSpeeding access toTest and EvaluationOperationalOpportunitiesseven

  15. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del(ANL-IN-03-032) -Less isNFebruaryOctober 2, AlgeriaQ1AResearchStudy of theA

  16. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del(ANL-IN-03-032) -Less isNFebruaryOctober 2, AlgeriaQ1AResearchStudy of theAA

  17. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del(ANL-IN-03-032) -Less isNFebruaryOctober 2, AlgeriaQ1AResearchStudy of theAAA

  18. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del(ANL-IN-03-032) -Less isNFebruaryOctober 2, AlgeriaQ1AResearchStudy of theAAAA

  19. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742EnergyOnItemResearch >InternshipDepartmentNeutrino-Induced Charged-CurrentN N U AAA Surprising

  20. Bridged transition-metal complexes and uses thereof for hydrogen separation, storage and hydrogenation

    DOE Patents [OSTI]

    Lilga, M.A.; Hallen, R.T.

    1990-08-28T23:59:59.000Z

    The present invention constitutes a class of organometallic complexes which reversibly react with hydrogen to form dihydrides and processes by which these compounds can be utilized. The class includes bimetallic complexes in which two cyclopentadienyl rings are bridged together and also separately [pi]-bonded to two transition metal atoms. The transition metals are believed to bond with the hydrogen in forming the dihydride. Transition metals such as Fe, Mn or Co may be employed in the complexes although Cr constitutes the preferred metal. A multiple number of ancillary ligands such as CO are bonded to the metal atoms in the complexes. Alkyl groups and the like may be substituted on the cyclopentadienyl rings. These organometallic compounds may be used in absorption/desorption systems and in facilitated transport membrane systems for storing and separating out H[sub 2] from mixed gas streams such as the producer gas from coal gasification processes. 3 figs.

  1. Bridged transition-metal complexes and uses thereof for hydrogen separation, storage and hydrogenation

    DOE Patents [OSTI]

    Lilga, Michael A. (Richland, WA); Hallen, Richard T. (Richland, WA)

    1991-01-01T23:59:59.000Z

    The present invention constitutes a class of organometallic complexes which reversibly react with hydrogen to form dihydrides and processes by which these compounds can be utilized. The class includes bimetallic complexes in which two cyclopentadienyl rings are bridged together and also separately .pi.-bonded to two transition metal atoms. The transition metals are believed to bond with the hydrogen in forming the dihydride. Transition metals such as Fe, Mn or Co may be employed in the complexes although Cr constitutes the preferred metal. A multiple number of ancilliary ligands such as CO are bonded to the metal atoms in the complexes. Alkyl groups and the like may be substituted on the cyclopentadienyl rings. These organometallic compounds may be used in absorption/desorption systems and in facilitated transport membrane systems for storing and separating out H.sub.2 from mixed gas streams such as the product gas from coal gasification processes.

  2. Bridged transition-metal complexes and uses thereof for hydrogen separation, storage and hydrogenation

    DOE Patents [OSTI]

    Lilga, M.A.; Hallen, R.T.

    1991-10-15T23:59:59.000Z

    The present invention constitutes a class of organometallic complexes which reversibly react with hydrogen to form dihydrides and processes by which these compounds can be utilized. The class includes bimetallic complexes in which two cyclopentadienyl rings are bridged together and also separately [pi]-bonded to two transition metal atoms. The transition metals are believed to bond with the hydrogen in forming the dihydride. Transition metals such as Fe, Mn or Co may be employed in the complexes although Cr constitutes the preferred metal. A multiple number of ancillary ligands such as CO are bonded to the metal atoms in the complexes. Alkyl groups and the like may be substituted on the cyclopentadienyl rings. These organometallic compounds may be used in absorption/desorption systems and in facilitated transport membrane systems for storing and separating out H[sub 2] from mixed gas streams such as the product gas from coal gasification processes. 3 figures.

  3. Bridged transition-metal complexes and uses thereof for hydrogen separation, storage and hydrogenation

    DOE Patents [OSTI]

    Lilga, Michael A. (Richland, WA); Hallen, Richard T. (Richland, WA)

    1990-01-01T23:59:59.000Z

    The present invention constitutes a class of organometallic complexes which reversibly react with hydrogen to form dihydrides and processes by which these compounds can be utilized. The class includes bimetallic complexes in which two cyclopentadienyl rings are bridged together and also separately .pi.-bonded to two transition metal atoms. The transition metals are believed to bond with the hydrogen in forming the dihydride. Transition metals such as Fe, Mn or Co may be employed in the complexes although Cr constitutes the preferred metal. A multiple number of ancilliary ligands such as CO are bonded to the metal atoms in the complexes. Alkyl groups and the like may be substituted on the cyclopentadienyl rings. These organometallic compounds may be used in absorption/desorption systems and in facilitated transport membrane systems for storing and separating out H.sub.2 from mixed gas streams such as the produce gas from coal gasification processes.

  4. Advanced Hydrogen Turbine Development

    SciTech Connect (OSTI)

    Joesph Fadok

    2008-01-01T23:59:59.000Z

    Siemens has developed a roadmap to achieve the DOE goals for efficiency, cost reduction, and emissions through innovative approaches and novel technologies which build upon worldwide IGCC operational experience, platform technology, and extensive experience in G-class operating conditions. In Phase 1, the technologies and concepts necessary to achieve the program goals were identified for the gas turbine components and supporting technology areas and testing plans were developed to mitigate identified risks. Multiple studies were conducted to evaluate the impact in plant performance of different gas turbine and plant technologies. 2015 gas turbine technologies showed a significant improvement in IGCC plant efficiency, however, a severe performance penalty was calculated for high carbon capture cases. Thermodynamic calculations showed that the DOE 2010 and 2015 efficiency targets can be met with a two step approach. A risk management process was instituted in Phase 1 to identify risk and develop mitigation plans. For the risks identified, testing and development programs are in place and the risks will be revisited periodically to determine if changes to the plan are necessary. A compressor performance prediction has shown that the design of the compressor for the engine can be achieved with additional stages added to the rear of the compressor. Tip clearance effects were studied as well as a range of flow and pressure ratios to evaluate the impacts to both performance and stability. Considerable data was obtained on the four candidate combustion systems: diffusion, catalytic, premix, and distributed combustion. Based on the results of Phase 1, the premixed combustion system and the distributed combustion system were chosen as having the most potential and will be the focus of Phase 2 of the program. Significant progress was also made in obtaining combustion kinetics data for high hydrogen fuels. The Phase 1 turbine studies indicate initial feasibility of the advanced hydrogen turbine that meets the aggressive targets set forth for the advanced hydrogen turbine, including increased rotor inlet temperature (RIT), lower total cooling and leakage air (TCLA) flow, higher pressure ratio, and higher mass flow through the turbine compared to the baseline. Maintaining efficiency with high mass flow Syngas combustion is achieved using a large high AN2 blade 4, which has been identified as a significant advancement beyond the current state-of-the-art. Preliminary results showed feasibility of a rotor system capable of increased power output and operating conditions above the baseline. In addition, several concepts were developed for casing components to address higher operating conditions. Rare earth modified bond coat for the purpose of reducing oxidation and TBC spallation demonstrated an increase in TBC spallation life of almost 40%. The results from Phase 1 identified two TBC compositions which satisfy the thermal conductivity requirements and have demonstrated phase stability up to temperatures of 1850 C. The potential to join alloys using a bonding process has been demonstrated and initial HVOF spray deposition trials were promising. The qualitative ranking of alloys and coatings in environmental conditions was also performed using isothermal tests where significant variations in alloy degradation were observed as a function of gas composition. Initial basic system configuration schematics and working system descriptions have been produced to define key boundary data and support estimation of costs. Review of existing materials in use for hydrogen transportation show benefits or tradeoffs for materials that could be used in this type of applications. Hydrogen safety will become a larger risk than when using natural gas fuel as the work done to date in other areas has shown direct implications for this type of use. Studies were conducted which showed reduced CO{sub 2} and NOx emissions with increased plant efficiency. An approach to maximize plant output is needed in order to address the DOE turbine goal for 20-30% reduction o

  5. Trending: Metal Oxo Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del SolStrengthening a solidSynthesisAppliancesTrending: Metal Oxo Bonds Print Metal

  6. Trending: Metal Oxo Bonds

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del SolStrengthening a solidSynthesisAppliancesTrending: Metal Oxo Bonds Print

  7. Solder extrusion pressure bonding process and bonded products produced thereby

    DOE Patents [OSTI]

    Beavis, Leonard C. (Albuquerque, NM); Karnowsky, Maurice M. (Albuquerque, NM); Yost, Frederick G. (Ceder Crest, NM)

    1992-01-01T23:59:59.000Z

    Production of soldered joints which are highly reliable and capable of surviving 10,000 thermal cycles between about -40.degree. C. and 110.degree. C. Process involves interposing a thin layer of a metal solder composition between the metal surfaces of members to be bonded and applying heat and up to about 1000 psi compression pressure to the superposed members, in the presence of a reducing atmosphere, to extrude the major amount of the solder composition, contaminants including fluxing gases and air, from between the members being bonded, to form a very thin, strong intermetallic bonding layer having a thermal expansion tolerant with that of the bonded members.

  8. Solder extrusion pressure bonding process and bonded products produced thereby

    DOE Patents [OSTI]

    Beavis, L.C.; Karnowsky, M.M.; Yost, F.G.

    1992-06-16T23:59:59.000Z

    Disclosed is a process for production of soldered joints which are highly reliable and capable of surviving 10,000 thermal cycles between about [minus]40 C and 110 C. Process involves interposing a thin layer of a metal solder composition between the metal surfaces of members to be bonded and applying heat and up to about 1000 psi compression pressure to the superposed members, in the presence of a reducing atmosphere, to extrude the major amount of the solder composition, contaminants including fluxing gases and air, from between the members being bonded, to form a very thin, strong intermetallic bonding layer having a thermal expansion tolerant with that of the bonded members.

  9. C-O Bond Activation and C-C Bond Formation Paths in Catalytic CO Hydrogenation

    E-Print Network [OSTI]

    Loveless, Brett

    2012-01-01T23:59:59.000Z

    previously in flowing dry air (Praxair, extra-dry, 30 cm 3 (heated in flowing dry air (Praxair, extra-dry, 30 cm 3 (STP)flowing 10% H 2 /He mixture (Praxair, UHP, 50 cm 3 (STP) s -

  10. Mourning 2.0: Continuing Bonds between the Living and the Dead on Facebook

    E-Print Network [OSTI]

    Irwin, Melissa D.

    2012-05-31T23:59:59.000Z

    This study examines the burgeoning phenomenon of Facebook memorial pages and how this research about dynamic, online social networking environments can contribute to the existing literature related to Klass et al's (1996) continuing bonds thesis...

  11. Safety and Regulatory Structure for CNG, CNG-Hydrogen, Hydrogen...

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

    Hydrogen, Hydrogen Vehicles and Fuels in China Safety and Regulatory Structure for CNG, CNG-Hydrogen, Hydrogen Vehicles and Fuels in China Presentation given by Jinyang Zheng of...

  12. Hydrogen permeability and Integrity of hydrogen transfer pipelines...

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

    permeability and Integrity of hydrogen transfer pipelines Hydrogen permeability and Integrity of hydrogen transfer pipelines Presentation by 03-Babu for the DOE Hydrogen Pipeline...

  13. CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties...

    Office of Environmental Management (EM)

    CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties and Behavior CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties and Behavior Presentation given by Jay...

  14. NREL Wind to Hydrogen Project: Renewable Hydrogen Production...

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

    Wind to Hydrogen Project: Renewable Hydrogen Production for Energy Storage & Transportation NREL Wind to Hydrogen Project: Renewable Hydrogen Production for Energy Storage &...

  15. Bulk Hydrogen Storage - Strategic Directions for Hydrogen Delivery...

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

    Bulk Hydrogen Storage - Strategic Directions for Hydrogen Delivery Workshop Bulk Hydrogen Storage - Strategic Directions for Hydrogen Delivery Workshop Targets, barriers and...

  16. Optimized Pathways for Regional H2 Infrastructure Transitions: The Least-Cost Hydrogen for Southern California

    E-Print Network [OSTI]

    Lin, Zhenhong; Chen, Chien-Wei; Fan, Yueyue; Ogden, Joan M.

    2008-01-01T23:59:59.000Z

    Costs to Estimate Hydrogen Pipeline Costs. University ofPipeline network gradually expands and eventually takes over all hydrogenpipelines. These technologies compete with each other to meet an exogenously estimated hydrogen

  17. Vacuum fusion bonding of glass plates

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA); Davidson, James C. (Livermore, CA); Balch, Joseph W. (Livermore, CA)

    2001-01-01T23:59:59.000Z

    An improved apparatus and method for vacuum fusion bonding of large, patterned glass plates. One or both glass plates are patterned with etched features such as microstructure capillaries and a vacuum pumpout moat, with one plate having at least one hole therethrough for communication with a vacuum pumpout fixture. High accuracy alignment of the plates is accomplished by a temporary clamping fixture until the start of the fusion bonding heat cycle. A complete, void-free fusion bond of seamless, full-strength quality is obtained through the plates; because the glass is heated well into its softening point and because of a large, distributed force that is developed that presses the two plates together from the difference in pressure between the furnace ambient (high pressure) and the channeling and microstructures in the plates (low pressure) due to the vacuum drawn. The apparatus and method may be used to fabricate microcapillary arrays for chemical electrophoresis; for example, any apparatus using a network of microfluidic channels embedded between plates of glass or similar moderate melting point substrates with a gradual softening point curve, or for assembly of glass-based substrates onto larger substrates, such as in flat panel display systems.

  18. Vacuum fusion bonding of glass plates

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA); Davidson, James C. (Livermore, CA); Balch, Joseph W. (Livermore, CA)

    2000-01-01T23:59:59.000Z

    An improved apparatus and method for vacuum fusion bonding of large, patterned glass plates. One or both glass plates are patterned with etched features such as microstructure capillaries and a vacuum pumpout moat, with one plate having at least one hole therethrough for communication with a vacuum pumpout fixture. High accuracy alignment of the plates is accomplished by a temporary clamping fixture until the start of the fusion bonding heat cycle. A complete, void-free fusion bond of seamless, full-strength quality is obtained through the plates; because the glass is heated well into its softening point and because of a large, distributed force that is developed that presses the two plates together from the difference in pressure between the furnace ambient (high pressure) and the channeling and microstructures in the plates (low pressure) due to the vacuum drawn. The apparatus and method may be used to fabricate microcapillary arrays for chemical electrophoresis; for example, any apparatus using a network of microfluidic channels embedded between plates of glass or similar moderate melting point substrates with a gradual softening point curve, or for assembly of glass-based substrates onto larger substrates, such as in flat panel display systems.

  19. Hydrogen Storage in Carbon Nanotubes Through Formation of C-H...

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

    Hydrogen Storage in Carbon Nanotubes Through Formation of C-H Bonds Print Two of the major challenges for humanity in the next 20 years are the shrinking availability of fossil...

  20. Investigation of bonding strength and sealing behavior of aluminum/stainless steel bonded at room temperature

    E-Print Network [OSTI]

    Howlader, Matiar R

    ], spark welding [3], explosive bonding [4], and diffusion bonding [5,6]. However, the processing such as diffusion bonding [5,6], friction welding [7e11], vacuum roll bonding [12] and hot roll bonding [13Investigation of bonding strength and sealing behavior of aluminum/stainless steel bonded at room

  1. Qualified Energy Conservation Bonds (Ohio)

    Broader source: Energy.gov [DOE]

    The Ohio Air Quality Development Authority (OAQDA) administers the Qualified Energy Conservation Bonds (QECB) program in Ohio. QECBs have been used by local governments and public universities to...

  2. Process for manufacture of thick film hydrogen sensors

    DOE Patents [OSTI]

    Perdieu, Louisa H. (Overland Park, KS)

    2000-09-09T23:59:59.000Z

    A thick film process for producing hydrogen sensors capable of sensing down to a one percent concentration of hydrogen in carrier gasses such as argon, nitrogen, and air. The sensor is also suitable to detect hydrogen gas while immersed in transformer oil. The sensor includes a palladium resistance network thick film printed on a substrate, a portion of which network is coated with a protective hydrogen barrier. The process utilizes a sequence of printing of the requisite materials on a non-conductive substrate with firing temperatures at each step which are less than or equal to the temperature at the previous step.

  3. Hydrogen Delivery Mark Paster

    E-Print Network [OSTI]

    Liquids (e.g. ethanol etc.) ­ Truck: HP Gas & Liquid Hydrogen ­ Regional Pipelines ­ Breakthrough Hydrogen;Delivery Key Challenges · Pipelines ­ Retro-fitting existing NG pipeline for hydrogen ­ Utilizing existing NG pipeline for Hythane with cost effective hydrogen separation technology ­ New hydrogen pipeline

  4. Tuning by pruning: exploiting disorder for global response and the principle of bond-level independence

    E-Print Network [OSTI]

    Carl P. Goodrich; Andrea J. Liu; Sidney R. Nagel

    2015-02-13T23:59:59.000Z

    We exploit the intrinsic difference between disordered and crystalline solids to create systems with unusual and exquisitely tuned mechanical properties. To demonstrate the power of this approach, we design materials that are either virtually incompressible or completely auxetic. Disordered networks can be efficiently driven to these extreme limits by removing a very small fraction of bonds via a selected-bond removal procedure that is both simple and experimentally relevant. The procedure relies on the nearly complete absence of any correlation between the contributions of an individual bond to different elastic moduli. A new principle unique to disordered solids underlies this lack of correlation: independence of bond-level response.

  5. Bond Energy Sums in Benzene, Cyclohexatriene and Cyclohexane Prove Resonance Unnecessary

    E-Print Network [OSTI]

    Raji Heyrovska

    2008-07-27T23:59:59.000Z

    The recent new structure of benzene shows that it consists of three C atoms of radii as in graphite alternating with three C atoms with double bond radii. This is different from the hypothetical cyclohexatriene (Kekule structure) involving alternate double and single bonds. It was shown that the difference in the bond energy sum of the atomic structure of benzene from that of the Kekule structure is the energy (erroneously) assumed to be due to resonance. Here it is shown that the present structure of benzene also explains the energy of hydrogenation into cyclohexane and its difference from that of cyclohexatriene.

  6. Hydrogen Fuel Cell Vehicles

    E-Print Network [OSTI]

    Delucchi, Mark

    1992-01-01T23:59:59.000Z

    Hydrogen Fuel Cell Vehicles UCD-ITS-RR-92-14 September bycost than both. Solar-hydrogen fuel- cell vehicles would becost than both. Solar-hydrogen fuel- cell vehicles would be

  7. HYDROGEN IN GERMANIUM

    E-Print Network [OSTI]

    Haller, E.E.

    2011-01-01T23:59:59.000Z

    •^f-1? c^4--^ LBL-7996 HYDROGEN IN GERMANIUM E. E. HallerW-7405-ENG-48 LBL-7996 HYDROGEN IN GERMANIUM* E. E. Haller48. LBL-7996 Abstract Hydrogen is shown to form molecular

  8. President's Hydrogen Fuel Initiative

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

    Hydrogen Fuel Initiative Workshop on Manufacturing R&D for the Hydrogen Economy Washington, DC July 13, 2005 JoAnn Milliken DOE Hydrogen Program Planning U.S. Energy Dependence is...

  9. Sandia Hydrogen Combustion Research

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

    Hydrogen Combustion Research Sandia Hydrogen Combustion Research Sebastian A. Kaiser (PI) Sandia National Laboratories Christopher M. White University of New Hampshire Sponsor: DoE...

  10. Sandia National Laboratories: Hydrogen

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

    Hydrogen Solar Thermochemical Hydrogen Production On June 13, 2014, in SNL maintains the equipment, experts, and partnerships required to develop technology for solar...

  11. Hydrogen Permeation Barrier Coatings

    SciTech Connect (OSTI)

    Henager, Charles H.

    2008-01-01T23:59:59.000Z

    Gaseous hydrogen, H2, has many physical properties that allow it to move rapidly into and through materials, which causes problems in keeping hydrogen from materials that are sensitive to hydrogen-induced degradation. Hydrogen molecules are the smallest diatomic molecules, with a molecular radius of about 37 x 10-12 m and the hydrogen atom is smaller still. Since it is small and light it is easily transported within materials by diffusion processes. The process of hydrogen entering and transporting through a materials is generally known as permeation and this section reviews the development of hydrogen permeation barriers and barrier coatings for the upcoming hydrogen economy.

  12. Hydrogen Program Overview

    Fuel Cell Technologies Publication and Product Library (EERE)

    This 2-page fact sheet provides a brief introduction to the DOE Hydrogen Program. It describes the program mission and answers the question: “Why Hydrogen?”

  13. Hydrogen | Department of Energy

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

    Sources Hydrogen Hydrogen September 30, 2014 Developed by Sandia National Laboratories and several industry partners, the fuel cell mobile light (H2LT) offers a cleaner, quieter...

  14. Hydrogen | Department of Energy

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

    for clean energy technology manufacturers. March 28, 2014 Sales Tax Exemption for Hydrogen Generation Facilities In North Dakota, the sale of hydrogen used to power an internal...

  15. Hydrogen | Department of Energy

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

    with a catalyst of molybdenum sulfide and exposed to sunlight, these pillars generate hydrogen gas from the hydrogen ions liberated by splitting water. Each pillar is approximately...

  16. Why Hydrogen? Hydrogen from Diverse Domestic Resources

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

    Gas Pipelines * Nuclear Energy * Office of Science Extending Collaborations * Other Federal Agencies - DOT, EPA, Others * International Collaborations Hydrogen from Diverse...

  17. Improved Hydrogen Gas Getters for TRU Waste -- Final Report

    SciTech Connect (OSTI)

    Mark Stone; Michael Benson; Christopher Orme; Thomas Luther; Eric Peterson

    2005-09-01T23:59:59.000Z

    Alpha radiolysis of hydrogenous waste and packaging materials generates hydrogen gas in radioactive storage containers. For that reason, the Nuclear Regulatory Commission limits the flammable gas (hydrogen) concentration in the Transuranic Package Transporter-II (TRUPACT-II) containers to 5 vol% of hydrogen in air, which is the lower explosion limit. Consequently, a method is needed to prevent the build up of hydrogen to 5 vol% during the storage and transport of the TRUPACT-II containers (up to 60 days). One promising option is the use of hydrogen getters. These materials scavenge hydrogen from the gas phase and irreversibly bind it in the solid phase. One proven getter is a material called 1,4-bis (phenylethynyl) benzene, or DEB, characterized by the presence of carbon-carbon triple bonds. Carbon may, in the presence of suitable precious metal catalysts such as palladium, irreversibly react with and bind hydrogen. In the presence of oxygen, the precious metal may also eliminate hydrogen by catalyzing the formation of water. This reaction is called catalytic recombination. DEB has the needed binding rate and capacity for hydrogen that potentially could be generated in the TRUPACT II. Phases 1 and 2 of this project showed that uncoated DEB performed satisfactorily in lab scale tests. Based upon these results, Phase 3, the final project phase, included larger scale testing. Test vessels were scaled to replicate the ratio between void space in the inner containment vessel of a TRUPACT-II container and a payload of seven 55-gallon drums. The tests were run with an atmosphere of air for 63.9 days at ambient temperature (15-27°C) and a scaled hydrogen generation rate of 2.60E-07 moles per second (0.35 cc/min). A second type of getter known as VEI, a proprietary polymer hydrogen getter characterized by carbon-carbon double bonds, was also tested in Phase 3. Hydrogen was successfully “gettered” by both getter systems. Hydrogen concentrations remained below 5 vol% (in air) for the duration of the tests. However, catalytic reaction of hydrogen with carbon triple or double bonds in the getter materials did not take place. Instead, catalytic recombination was the predominant gettering mechanism in both getter materials as evidenced by (1) consumption of oxygen in the belljars, (2) production of free water in the belljars, and (3) absence of chemical changes in both getter materials as shown by nuclear magnetic resonance spectra.

  18. Electrochemical Hydrogen Compressor

    SciTech Connect (OSTI)

    David P. Bloomfield; Brian S. MacKenzie

    2006-05-01T23:59:59.000Z

    The Electrochemical Hydrogen Compressor EHC was evaluated against DOE applications for compressing hydrogen at automobile filling stations, in future hydrogen pipelines and as a commercial replacement for conventional diaphragm hydrogen compressors. It was also evaluated as a modular replacement for the compressors used in petrochemical refineries. If the EHC can be made inexpensive, reliable and long lived then it can satisfy all these applications save pipelines where the requirements for platinum catalyst exceeds the annual world production. The research performed did not completely investigate Molybdenum as a hydrogen anode or cathode, it did show that photoetched 316 stainless steel is inadequate for an EHC. It also showed that: molybdenum bipolar plates, photochemical etching processes, and Gortex Teflon seals are too costly for a commercial EHC. The use of carbon paper in combination with a perforated thin metal electrode demonstrated adequate anode support strength, but is suspect in promoting galvanic corrosion. The nature of the corrosion mechanisms are not well understood, but locally high potentials within the unit cell package are probably involved. The program produced a design with an extraordinary high cell pitch, and a very low part count. This is one of the promising aspects of the redesigned EHC. The development and successful demonstration of the hydraulic cathode is also important. The problem of corrosion resistant metal bipolar plates is vital to the development of an inexpensive, commercial PEM fuel cell. Our research suggests that there is more to the corrosion process in fuel cells and electrochemical compressors than simple, steady state, galvanic stability. It is an important area for scientific investigation. The experiments and analysis conducted lead to several recommended future research directions. First, we need a better understanding of the corrosion mechanisms involved. The diagnosis of experimental cells with titration to determine the loss of membrane active sites is recommended. We suspect that the corrosion includes more than simple galvanic mechanisms. The mechanisms involved in this phenomenon are poorly understood. Shunt currents at hydraulic cathode ports were problematic, but are not difficult to cure. In addition to corrosion there is evidence of high component resistivity. This may be due to the deposition of organic compounds, which may be produced electrochemically on the surface of the metal support screens that contact carbon gas diffusion layers (GDLs) or catalyst supports. An investigation of possible electro-organic sythesis mechanisms with emphasis on oxalates formation is warranted. The contaminated cell parts can be placed in an oxidizing atmosphere at high temperature and the weight loss can be observed. This would reveal the existence of organic compounds. Investigation into the effects of conductivity enhancers such as carbon microlayers on supporting carbon paper is also needed. Corrosion solutions should be investigated such as surface passivation of 316 SS parts using nitric acid. Ultra thin silane/siloxane polymer coatings should be tried. These may be especially useful in conjunction with metal felt replacement of carbon paper. A simple cure for the very high, localized corrosion of the anode might be to diffusion bond the metal electrode support screen to bipolar plate. This will insure uniform resistance perpendicular to the plane of the cell and eliminate some of the dependence of the resistance on high stack compression. Alternative materials should be explored. Alternatives to carbon in the cell may be helpful in any context. In particular, alternatives to carbon paper GDLs such as metal felts and alternatives to carbon supports for Pt such as TiC and TiB2 might also be worthwhile and would be helpful to fuel cells as well. Some alternative to the metals we used in the cell, Mo and 316 SS, are potentially useful. These include Al/Mg/Si alloys. Corrosion resistant materials such as Nb and Mo might prove useful as cladding materials that can be hot stamp

  19. Final Report: Metal Perhydrides for Hydrogen Storage

    SciTech Connect (OSTI)

    Hwang, J-Y.; Shi, S.; Hackney, S.; Swenson, D.; Hu, Y.

    2011-07-26T23:59:59.000Z

    Hydrogen is a promising energy source for the future economy due to its environmental friendliness. One of the important obstacles for the utilization of hydrogen as a fuel source for applications such as fuel cells is the storage of hydrogen. In the infrastructure of the expected hydrogen economy, hydrogen storage is one of the key enabling technologies. Although hydrogen possesses the highest gravimetric energy content (142 KJ/g) of all fuels, its volumetric energy density (8 MJ/L) is very low. It is desired to increase the volumetric energy density of hydrogen in a system to satisfy various applications. Research on hydrogen storage has been pursed for many years. Various storage technologies, including liquefaction, compression, metal hydride, chemical hydride, and adsorption, have been examined. Liquefaction and high pressure compression are not desired due to concerns related to complicated devices, high energy cost and safety. Metal hydrides and chemical hydrides have high gravimetric and volumetric energy densities but encounter issues because high temperature is required for the release of hydrogen, due to the strong bonding of hydrogen in the compounds. Reversibility of hydrogen loading and unloading is another concern. Adsorption of hydrogen on high surface area sorbents such as activated carbon and organic metal frameworks does not have the reversibility problem. But on the other hand, the weak force (primarily the van der Waals force) between hydrogen and the sorbent yields a very small amount of adsorption capacity at ambient temperature. Significant storage capacity can only be achieved at low temperatures such as 77K. The use of liquid nitrogen in a hydrogen storage system is not practical. Perhydrides are proposed as novel hydrogen storage materials that may overcome barriers slowing advances to a hydrogen fuel economy. In conventional hydrides, e.g. metal hydrides, the number of hydrogen atoms equals the total valence of the metal ions. One LiH molecule contains one hydrogen atom because the valence of a Li ion is +1. One MgH2 molecule contains two hydrogen atoms because the valence of a Mg ion is +2. In metal perhydrides, a molecule could contain more hydrogen atoms than expected based on the metal valance, i.e. LiH1+n and MgH2+n (n is equal to or greater than 1). When n is sufficiently high, there will be plenty of hydrogen storage capacity to meet future requirements. The existence of hydrogen clusters, Hn+ (n = 5, 7, 9, 11, 13, 15) and transition metal ion-hydrogen clusters, M+(H2)n (n = 1-6), such as Sc(H2)n+, Co(H2)n+, etc., have assisted the development of this concept. Clusters are not stable species. However, their existence stimulates our approach on using electric charges to enhance the hydrogen adsorption in a hydrogen storage system in this study. The experimental and modeling work to verify it are reported here. Experimental work included the generation of cold hydrogen plasma through a microwave approach, synthesis of sorbent materials, design and construction of lab devices, and the determination of hydrogen adsorption capacities on various sorbent materials under various electric field potentials and various temperatures. The results consistently show that electric potential enhances the adsorption of hydrogen on sorbents. NiO, MgO, activated carbon, MOF, and MOF and platinum coated activated carbon are some of the materials studied. Enhancements up to a few hundred percents have been found. In general, the enhancement increases with the electrical potential, the pressure applied, and the temperature lowered. Theoretical modeling of the hydrogen adsorption on the sorbents under the electric potential has been investigated with the density functional theory (DFT) approach. It was found that the interaction energy between hydrogen and sorbent is increased remarkably when an electric field is applied. This increase of binding energy offers a potential solution for DOE when looking for a compromise between chemisorption and physisorption for hydrogen storage. Bonding of chemisorption is too

  20. Method for vacuum fusion bonding

    DOE Patents [OSTI]

    Ackler, Harold D. (Sunnyvale, CA); Swierkowski, Stefan P. (Livermore, CA); Tarte, Lisa A. (Livermore, CA); Hicks, Randall K. (Stockton, CA)

    2001-01-01T23:59:59.000Z

    An improved vacuum fusion bonding structure and process for aligned bonding of large area glass plates, patterned with microchannels and access holes and slots, for elevated glass fusion temperatures. Vacuum pumpout of all components is through the bottom platform which yields an untouched, defect free top surface which greatly improves optical access through this smooth surface. Also, a completely non-adherent interlayer, such as graphite, with alignment and location features is located between the main steel platform and the glass plate pair, which makes large improvements in quality, yield, and ease of use, and enables aligned bonding of very large glass structures.

  1. Fusion bonding and alignment fixture

    DOE Patents [OSTI]

    Ackler, Harold D. (Sunnyvale, CA); Swierkowski, Stefan P. (Livermore, CA); Tarte, Lisa A. (Livermore, CA); Hicks, Randall K. (Stockton, CA)

    2000-01-01T23:59:59.000Z

    An improved vacuum fusion bonding structure and process for aligned bonding of large area glass plates, patterned with microchannels and access holes and slots, for elevated glass fusion temperatures. Vacuum pumpout of all the components is through the bottom platform which yields an untouched, defect free top surface which greatly improves optical access through this smooth surface. Also, a completely non-adherent interlayer, such as graphite, with alignment and location features is located between the main steel platform and the glass plate pair, which makes large improvements in quality, yield, and ease of use, and enables aligned bonding of very large glass structures.

  2. Method of bonding

    DOE Patents [OSTI]

    Saller, deceased, Henry A. (late of Columbus, OH); Hodge, Edwin S. (Columbus, OH); Paprocki, Stanley J. (Columbus, OH); Dayton, Russell W. (Columbus, OH)

    1987-12-01T23:59:59.000Z

    1. A method of making a fuel-containing structure for nuclear reactors, comprising providing an assembly comprising a plurality of fuel units; each fuel unit consisting of a core plate containing thermal-neutron-fissionable material, sheets of cladding metal on its bottom and top surfaces, said cladding sheets being of greater width and length than said core plates whereby recesses are formed at the ends and sides of said core plate, and end pieces and first side pieces of cladding metal of the same thickness as the core plate positioned in said recesses, the assembly further comprising a plurality of second side pieces of cladding metal engaging the cladding sheets so as to space the fuel units from one another, and a plurality of filler plates of an acid-dissolvable nonresilient material whose melting point is above 2000.degree. F., each filler plate being arranged between a pair of said second side pieces and the cladding plates of two adjacent fuel units, the filler plates having the same thickness as the second side pieces; the method further comprising enclosing the entire assembly in an envelope; evacuating the interior of the entire assembly through said envelope; applying inert gas under a pressure of about 10,000 psi to the outside of said envelope while at the same time heating the assembly to a temperature above the flow point of the cladding metal but below the melting point of any material of the assembly, whereby the envelope is pressed against the assembly and integral bonds are formed between plates, sheets, first side pieces, and end pieces and between the sheets and the second side pieces; slowly cooling the assembly to room temperature; removing the envelope; and dissolving the filler plates without attacking the cladding metal.

  3. Low Temperature Material Bonding Techniq Ue

    DOE Patents [OSTI]

    Ramsey, J. Michael (Knoxville, TN); Foote, Robert S. (Oak Ridge, TN)

    2002-08-06T23:59:59.000Z

    A method of performing a lower temperature bonding technique to bond together two mating pieces of glass includes applying a sodium silicate aqueous solution between the two pieces.

  4. Local Option- Industrial Facilities and Development Bonds

    Broader source: Energy.gov [DOE]

    Under the Utah Industrial Facilities and Development Act, counties, municipalities, and state universities in Utah may issue Industrial Revenue Bonds (IRBs) or Industrial Development Bonds (IDBs)...

  5. Hydrogen Infrastructure Strategies to Enable Fuel Cell Vehicles

    E-Print Network [OSTI]

    California at Davis, University of

    Hydrogen Infrastructure Strategies to Enable Fuel Cell Vehicles Prof. Joan Ogden University;Cluster Strategy => GOOD FUELING CONVENIENCE W/ SPARSE EARLY NETWORK (Vehicles Most important insight from STEPS research: A portfolio approach combining efficiency, alt fuels

  6. Supporting Information For: Nitrile Bonds as Infrared Probes of Electrostatics in Ribonuclease S

    E-Print Network [OSTI]

    Boxer, Steven G.

    of benzonitrile (BenzCN) and methyl thiocyanate (MeSCN) were compared with those of acetonitrile in a rangeSCN) and benzonitrile (BenzCN) relative to the gas phase, plotted against the same for acetonitrile (acetonitrile data of the strong hydrogen bond donors, water or formamide5 , MeSCN, benzonitrile and acetonitrile exhibit similar

  7. Gaseous Hydrogen Delivery Breakout - Strategic Directions for...

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

    Gaseous Hydrogen Delivery Breakout - Strategic Directions for Hydrogen Delivery Workshop Gaseous Hydrogen Delivery Breakout - Strategic Directions for Hydrogen Delivery Workshop...

  8. NATIONAL HYDROGEN ENERGY ROADMAP

    E-Print Network [OSTI]

    NATIONAL HYDROGEN ENERGY ROADMAP NATIONAL HYDROGEN ENERGY ROADMAP . . Toward a More Secure and Cleaner Energy Future for America Based on the results of the National Hydrogen Energy Roadmap Workshop to make it a reality. This Roadmap provides a framework that can make a hydrogen economy a reality

  9. Safetygram #9- Liquid Hydrogen

    Broader source: Energy.gov [DOE]

    Hydrogen is colorless as a liquid. Its vapors are colorless, odorless, tasteless, and highly flammable.

  10. Pooled Bond Program (South Dakota)

    Broader source: Energy.gov [DOE]

    The Pooled Bond Program offered by the Economic Development Finance Authority is designed for capital intensive projects, providing small businesses access to larger capital markets for tax-exempt...

  11. Qualified Energy Conservation Bonds (QECBs)

    Broader source: Energy.gov [DOE]

    The ''Energy Improvement and Extension Act of 2008'', enacted in October 2008, authorized the issuance of Qualified Energy Conservation Bonds (QECBs) that may be used by state, local and tribal...

  12. Overview of Two Hydrogen Energy Storage Studies: Wind Hydrogen in California and Blending in Natural Gas Pipelines (Presentation)

    SciTech Connect (OSTI)

    Melaina, M. W.

    2013-05-01T23:59:59.000Z

    This presentation provides an overview of two NREL energy storage studies: Wind Hydrogen in California: Case Study and Blending Hydrogen Into Natural Gas Pipeline Networks: A Review of Key Issues. The presentation summarizes key issues, major model input assumptions, and results.

  13. Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1,2 and David Tomnek1

    E-Print Network [OSTI]

    Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1 hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures

  14. Materials for the scavanging of hydrogen at high temperatures

    DOE Patents [OSTI]

    Shepodd, Timothy J. (Livermore, CA); Phillip, Bradley L. (Shaker Heights, OH)

    1997-01-01T23:59:59.000Z

    A hydrogen getter composition comprising a double or triple bonded hydrocarbon with a high melting point useful for removing hydrogen gas, to partial pressures below 0.01 torr, from enclosed spaces and particularly from vessels used for transporting or containing fluids at elevated temperatures. The hydrogen getter compositions disclosed herein and their reaction products will neither melt nor char at temperatures in excess of 100.degree. C. They possess significant advantages over conventional hydrogen getters, namely low risk of fire or explosion, no requirement for high temperature activation or operation, the ability to absorb hydrogen even in the presence of contaminants such as water, water vapor, common atmospheric gases and oil mists and are designed to be disposed within the confines of the apparatus. These getter materials can be mixed with binders, such as fluropolymers, which permit the getter material to be fabricated into useful shapes and/or impart desirable properties such as water repellency or impermeability to various gases.

  15. Materials for the scavanging of hydrogen at high temperatures

    DOE Patents [OSTI]

    Shepodd, Timothy J. (330 Thrasher Ave., Livermore, Alameda County, CA 94550); Phillip, Bradley L. (20976 Fairmount Blvd., Shaker Heights, Cuyahoga County, OH 44120)

    1997-01-01T23:59:59.000Z

    A hydrogen getter composition comprising a double or triple bonded hydrocarbon with a high melting point useful for removing hydrogen gas, to partial pressures below 0.01 torr, from enclosed spaces and particularly from vessels used for transporting or containing fluids at elevated temperatures. The hydrogen getter compostions disclosed herein and their reaction products will neither melt nor char at temperatures in excess of 100C. They possess significant advantages over conventional hydrogen getters, namely low risk of fire or explosion, no requirement for high temperature activation or operation, the ability to absorb hydrogen even in the presence of contaminants such as water, water vapor, common atmospheric gases and oil mists and are designed to be disposed within the confines of the apparatus. These getter materials can be mixed with binders, such as fluropolymers, which permit the getter material to be fabricated into useful shapes and/or impart desirable properties such as water repellency or impermeability to various gases.

  16. Recently published research from the National Renewable Energy Laboratory (NREL) reports that biohybrid hydrogen electrodes comprising metallic single-

    E-Print Network [OSTI]

    Recently published research from the National Renewable Energy Laboratory (NREL) reports that biohybrid hydrogen electrodes comprising metallic single- walled carbon nanotube (SWNT) networks, for application in photoelectrochemical or fuel cells. The high-performance hydrogen electrodes are based

  17. Hydrogen Permeability and Integrity of Hydrogen Delivery Pipelines...

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

    Permeability and Integrity of Hydrogen Delivery Pipelines Hydrogen Permeability and Integrity of Hydrogen Delivery Pipelines Project Objectives: To gain basic understanding of...

  18. Hydrogen Delivery Technologies and Systems- Pipeline Transmission of Hydrogen

    Broader source: Energy.gov [DOE]

    Hydrogen Delivery Technologies and Systems - Pipeline Transmission of Hydrogen. Design and operations standards and materials for hydrogen and natural gas pipelines.

  19. Hydrogen Fuel Cell Bus Evaluation: Report for the 2001 Hydrogen...

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

    Bus Evaluation: Report for the 2001 Hydrogen Program Review Hydrogen Fuel Cell Bus Evaluation: Report for the 2001 Hydrogen Program Review This paper, presented at the 2001 DOE...

  20. DOE Hydrogen and Fuel Cells Program Record 5037: Hydrogen Storage...

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

    5037: Hydrogen Storage Materials - 2004 vs. 2006 DOE Hydrogen and Fuel Cells Program Record 5037: Hydrogen Storage Materials - 2004 vs. 2006 This program record from the Department...

  1. Hydrogen Supply: Cost Estimate for Hydrogen Pathways-Scoping...

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

    Supply: Cost Estimate for Hydrogen Pathways-Scoping Analysis. January 22, 2002-July 22, 2002 Hydrogen Supply: Cost Estimate for Hydrogen Pathways-Scoping Analysis. January 22,...

  2. The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation ofAcetylene

    SciTech Connect (OSTI)

    Domin, D.; Braida, Benoit; Lester Jr., William A.

    2008-05-30T23:59:59.000Z

    This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 {+-} 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 {+-} 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 {+-} 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 {+-} 0.5 kcal/mol).

  3. CONVERTIBLE BONDS IN A DEFAULTABLE DIFFUSION MODEL

    E-Print Network [OSTI]

    Jeanblanc, Monique

    CONVERTIBLE BONDS IN A DEFAULTABLE DIFFUSION MODEL Tomasz R. Bielecki Department of Applied Research Grant PS12918. #12;2 Convertible Bonds in a Defaultable Diffusion Model 1 Introduction In [4), such as Convertible Bonds (CB), and we provided a rigorous decomposition of a CB into a bond component and a (game

  4. Industrial clusters and regional innovation based on hydrogen and fuel cell technologies

    E-Print Network [OSTI]

    Industrial clusters and regional innovation based on hydrogen and fuel cell technologies-Westphalia (Germany): Fuel Cell and Hydrogen Network in North Rhine-Westphalia Regional authorities develops fully or regions in Europe with a potential to develop clusters based on hydrogen and fuel cell technologies? 3

  5. Hydrogen energy systems studies

    SciTech Connect (OSTI)

    Ogden, J.M.; Kreutz, T.G.; Steinbugler, M. [Princeton Univ., NJ (United States)] [and others

    1996-10-01T23:59:59.000Z

    In this report the authors describe results from technical and economic assessments carried out during the past year with support from the USDOE Hydrogen R&D Program. (1) Assessment of technologies for small scale production of hydrogen from natural gas. Because of the cost and logistics of transporting and storing hydrogen, it may be preferable to produce hydrogen at the point of use from more readily available energy carriers such as natural gas or electricity. In this task the authors assess near term technologies for producing hydrogen from natural gas at small scale including steam reforming, partial oxidation and autothermal reforming. (2) Case study of developing a hydrogen vehicle refueling infrastructure in Southern California. Many analysts suggest that the first widespread use of hydrogen energy is likely to be in zero emission vehicles in Southern California. Several hundred thousand zero emission automobiles are projected for the Los Angeles Basin alone by 2010, if mandated levels are implemented. Assuming that hydrogen vehicles capture a significant fraction of this market, a large demand for hydrogen fuel could evolve over the next few decades. Refueling a large number of hydrogen vehicles poses significant challenges. In this task the authors assess near term options for producing and delivering gaseous hydrogen transportation fuel to users in Southern California including: (1) hydrogen produced from natural gas in a large, centralized steam reforming plant, and delivered to refueling stations via liquid hydrogen truck or small scale hydrogen gas pipeline, (2) hydrogen produced at the refueling station via small scale steam reforming of natural gas, (3) hydrogen produced via small scale electrolysis at the refueling station, and (4) hydrogen from low cost chemical industry sources (e.g. excess capacity in refineries which have recently upgraded their hydrogen production capacity, etc.).

  6. Transient liquid phase ceramic bonding

    DOE Patents [OSTI]

    Glaeser, Andreas M. (Berkeley, CA)

    1994-01-01T23:59:59.000Z

    Ceramics are joined to themselves or to metals using a transient liquid phase method employing three layers, one of which is a refractory metal, ceramic or alloy. The refractory layer is placed between two metal layers, each of which has a lower melting point than the refractory layer. The three layers are pressed between the two articles to be bonded to form an assembly. The assembly is heated to a bonding temperature at which the refractory layer remains solid, but the two metal layers melt to form a liquid. The refractory layer reacts with the surrounding liquid and a single solid bonding layer is eventually formed. The layers may be designed to react completely with each other and form refractory intermetallic bonding layers. Impurities incorporated into the refractory metal may react with the metal layers to form refractory compounds. Another method for joining ceramic articles employs a ceramic interlayer sandwiched between two metal layers. In alternative embodiments, the metal layers may include sublayers. A method is also provided for joining two ceramic articles using a single interlayer. An alternate bonding method provides a refractory-metal oxide interlayer placed adjacent to a strong oxide former. Aluminum or aluminum alloys are joined together using metal interlayers.

  7. HGMS: Glasses and Nanocomposites for Hydrogen Storage.

    SciTech Connect (OSTI)

    Lipinska, Kris [PI] [PI; Hemmers, Oliver

    2013-02-17T23:59:59.000Z

    The primary goal of this project is to fabricate and investigate different glass systems and glass-derived nanocrystalline composite materials. These glass-based, two-phased materials will contain nanocrystals that can attract hydrogen and be of potential interest as hydrogen storage media. The glass materials with intrinsic void spaces that are able to precipitate functional nanocrystals capable to attract hydrogen are of particular interest. Proposed previously, but never practically implemented, one of promising concepts for storing hydrogen are micro-containers built of glass and shaped into hollow microspheres. The project expanded this concept to the exploration of glass-derived nanocrystalline composites as potential hydrogen storage media. It is known that the most desirable materials for hydrogen storage do not interact chemically with hydrogen and possess a high surface area to host substantial amounts of hydrogen. Glasses are built of disordered networks with ample void spaces that make them permeable to hydrogen even at room temperature. Glass-derived nanocrystalline composites (two-phased materials), combination of glasses (networks with ample voids) and functional nanocrystals (capable to attract hydrogen), appear to be promising candidates for hydrogen storage media. Key advantages of glass materials include simplicity of preparation, flexibility of composition, chemical durability, non-toxicity and mechanical strength, as well as low production costs and environmental friendliness. This project encompasses a fundamental research into physics and chemistry of glasses and nanocrystalline composite materials, derived from glass. Studies are aimed to answer questions essential for considering glass-based materials and composites as potential hydrogen storage media. Of particular interest are two-phased materials that combine glasses with intrinsic voids spaces for physisorption of hydrogen and nanocrystals capable of chemisorption. This project does not directly address any hydrogen storage technical barriers or targets in terms of numbers. Specifically, hydrogen sorption and desorption tests or kinetics measurements were not part of the project scope. However, the insights gained from these studies could help to answer fundamental questions necessary for considering glass-based materials as hydrogen storage media and could be applied indirectly towards the DOE hydrogen storage technical targets such as system weight and volume, system cost and energy density. Such questions are: Can specific macro-crystals, proven to attract hydrogen when in a macroscopic form (bulk), be nucleated in glass matrices as nanocrystals to create two-phased materials? What are suitable compositions that enable to synthetize glass-based, two-phase materials with nanocrystals that can attract hydrogen via surface or bulk interactions? What are the limits of controlling the microstructure of these materials, especially limits for nanocrystals density and size? Finally, from a technological point of view, the fabrication of glass-derived nanocomposites that we explore is a very simple, fast and inexpensive process that does not require costly or specialized equipment which is an important factor for practical applications.

  8. The Bumpy Road to Hydrogen

    E-Print Network [OSTI]

    Sperling, Dan; Ogden, Joan M

    2006-01-01T23:59:59.000Z

    will trump hydrogen and fuel cell vehicles. Advocates ofbenefits sooner than hydrogen and fuel cells ever could.emissions from a hydrogen fuel cell vehicle will be about

  9. Liquid Hydrogen Absorber for MICE

    E-Print Network [OSTI]

    Ishimoto, S.

    2010-01-01T23:59:59.000Z

    REFERENCES Figure 5: Liquid hydrogen absorber and test6: Cooling time of liquid hydrogen absorber. Eight CernoxLIQUID HYDROGEN ABSORBER FOR MICE S. Ishimoto, S. Suzuki, M.

  10. Hydrogen Bus Technology Validation Program

    E-Print Network [OSTI]

    Burke, Andy; McCaffrey, Zach; Miller, Marshall; Collier, Kirk; Mulligan, Neal

    2005-01-01T23:59:59.000Z

    and evaluate hydrogen enriched natural gas (HCNG) enginewas to demonstrate that hydrogen enriched natural gas (HCNG)characteristics of hydrogen enriched natural gas combustion,

  11. Hydrogen in semiconductors and insulators

    E-Print Network [OSTI]

    Van de Walle, Chris G.

    2007-01-01T23:59:59.000Z

    the electronic level of hydrogen (thick red bar) was notdescribing the behavior of hydrogen atoms as impuritiesenergy of interstitial hydrogen as a function of Fermi level

  12. Hydrogen Fuel Cells and Storage Technology: Fundamental Research for Optimization of Hydrogen Storage and Utilization

    SciTech Connect (OSTI)

    Perret, Bob; Heske, Clemens; Nadavalath, Balakrishnan; Cornelius, Andrew; Hatchett, David; Bae, Chusung; Pang, Tao; Kim, Eunja; Hemmers, Oliver

    2011-03-28T23:59:59.000Z

    Design and development of improved low-cost hydrogen fuel cell catalytic materials and high-capacity hydrogenn storage media are paramount to enabling the hydrogen economy. Presently, effective and durable catalysts are mostly precious metals in pure or alloyed form and their high cost inhibits fuel cell applications. Similarly, materials that meet on-board hydrogen storage targets within total mass and volumetric constraints are yet to be found. Both hydrogen storage performance and cost-effective fuel cell designs are intimately linked to the electronic structure, morphology and cost of the chosen materials. The FCAST Project combined theoretical and experimental studies of electronic structure, chemical bonding, and hydrogen adsorption/desorption characteristics of a number of different nanomaterials and metal clusters to develop better fundamental understanding of hydrogen storage in solid state matrices. Additional experimental studies quantified the hydrogen storage properties of synthesized polyaniline(PANI)/Pd composites. Such conducting polymers are especially interesting because of their high intrinsic electron density and the ability to dope the materials with protons, anions, and metal species. Earlier work produced contradictory results: one study reported 7% to 8% hydrogen uptake while a second study reported zero hydrogen uptake. Cost and durability of fuel cell systems are crucial factors in their affordability. Limits on operating temperature, loss of catalytic reactivity and degradation of proton exchange membranes are factors that affect system durability and contribute to operational costs. More cost effective fuel cell components were sought through studies of the physical and chemical nature of catalyst performance, characterization of oxidation and reduction processes on system surfaces. Additional development effort resulted in a new hydrocarbon-based high-performance sulfonated proton exchange membrane (PEM) that can be manufactured at low cost and accompanied by improved mechanical and thermal stability.

  13. Hydrogen Delivery Technologies and Pipeline Transmission of Hydrogen

    E-Print Network [OSTI]

    Hydrogen Delivery Technologies and Systems Pipeline Transmission of Hydrogen Strategic Initiatives, and Infrastructure Technologies Program #12;Pipeline Transmission of Hydrogen --- 2 Copyright: Design & Operation development) #12;Pipeline Transmission of Hydrogen --- 3 Copyright: Future H2 Infrastructure Wind Powered

  14. Bond Programs | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:EzfeedflagBiomass ConversionsSouthby 2022 |BleckleyMotionBocaBond County, Illinois:Bond

  15. Gaseous Hydrogen Delivery Breakout- Strategic Directions for Hydrogen Delivery Workshop

    Broader source: Energy.gov [DOE]

    Targets, barriers and research and development priorities for gaseous delivery of hydrogen through hydrogen and natural gas pipelines.

  16. Hydrogen transport membranes

    DOE Patents [OSTI]

    Mundschau, Michael V.

    2005-05-31T23:59:59.000Z

    Composite hydrogen transport membranes, which are used for extraction of hydrogen from gas mixtures are provided. Methods are described for supporting metals and metal alloys which have high hydrogen permeability, but which are either too thin to be self supporting, too weak to resist differential pressures across the membrane, or which become embrittled by hydrogen. Support materials are chosen to be lattice matched to the metals and metal alloys. Preferred metals with high permeability for hydrogen include vanadium, niobium, tantalum, zirconium, palladium, and alloys thereof. Hydrogen-permeable membranes include those in which the pores of a porous support matrix are blocked by hydrogen-permeable metals and metal alloys, those in which the pores of a porous metal matrix are blocked with materials which make the membrane impervious to gases other than hydrogen, and cermets fabricated by sintering powders of metals with powders of lattice-matched ceramic.

  17. Hydrogen Fuel Quality (Presentation)

    SciTech Connect (OSTI)

    Ohi, J.

    2007-05-17T23:59:59.000Z

    Jim Ohi of NREL's presentation on Hydrogen Fuel Quality at the 2007 DOE Hydrogen Program Annual Merit Review and Peer Evaluation on May 15-18, 2007 in Arlington, Virginia.

  18. Questions and Issues on Hydrogen Pipeline Transmission of Hydrogen

    E-Print Network [OSTI]

    Questions and Issues on Hydrogen Pipelines Pipeline Transmission of Hydrogen Doe Hydrogen Pipeline Working Group Meeting August 31, 2005 #12;Pipeline Transmission of Hydrogen --- 2 Copyright: Air Liquide Transmission of Hydrogen --- 3 Copyright: #12;Pipeline Transmission of Hydrogen --- 4 Copyright: 3. Special

  19. Webinar: Hydrogen Refueling Protocols

    Broader source: Energy.gov [DOE]

    Video recording and text version of the webinar titled, Hydrogen Refueling Protocols, originally presented on February 22, 2013.

  20. Hydrogen Technologies Safety Guide

    SciTech Connect (OSTI)

    Rivkin, C.; Burgess, R.; Buttner, W.

    2015-01-01T23:59:59.000Z

    The purpose of this guide is to provide basic background information on hydrogen technologies. It is intended to provide project developers, code officials, and other interested parties the background information to be able to put hydrogen safety in context. For example, code officials reviewing permit applications for hydrogen projects will get an understanding of the industrial history of hydrogen, basic safety concerns, and safety requirements.

  1. Sensitive hydrogen leak detector

    DOE Patents [OSTI]

    Myneni, Ganapati Rao (Yorktown, VA)

    1999-01-01T23:59:59.000Z

    A sensitive hydrogen leak detector system using passivation of a stainless steel vacuum chamber for low hydrogen outgassing, a high compression ratio vacuum system, a getter operating at 77.5 K and a residual gas analyzer as a quantitative hydrogen sensor.

  2. Hydrogen Delivery Liquefaction and Compression

    Broader source: Energy.gov [DOE]

    Hydrogen Delivery Liquefaction and Compression - Overview of commercial hydrogen liquefaction and compression and opportunities to improve efficiencies and reduce cost.

  3. Bonded polyimide fuel cell package

    DOE Patents [OSTI]

    Morse, Jeffrey D.; Jankowski, Alan; Graff, Robert T.; Bettencourt, Kerry

    2010-06-08T23:59:59.000Z

    Described herein are processes for fabricating microfluidic fuel cell systems with embedded components in which micron-scale features are formed by bonding layers of DuPont Kapton.TM. polyimide laminate. A microfluidic fuel cell system fabricated using this process is also described.

  4. Non-bonded ultrasonic transducer

    DOE Patents [OSTI]

    Eoff, J.M.

    1984-07-06T23:59:59.000Z

    A mechanically assembled non-bonded ultrasonic transducer includes a substrate, a piezoelectric film, a wetting agent, a thin metal electrode, and a lens held in intimate contact by a mechanical clamp. No epoxy or glue is used in the assembly of this device.

  5. Anti-Hydrogen Jonny Martinez

    E-Print Network [OSTI]

    Budker, Dmitry

    Anti-Hydrogen Jonny Martinez University of California, Berkeley #12;OUTLINE WHAT IS ANTI-HYDROGEN? HISTORY IMPORTANCE THEORY HOW TO MAKE ANTI-HYDROGEN OTHER ANTI-MATTER EXPERIMENTS CONCLUSION #12;WHAT IS ANTI-HYDROGEN? Anti-hydrogen is composed of a Positron(anti-electron) and anti-Proton. Anti-Hydrogen

  6. Hydrogen separation process

    DOE Patents [OSTI]

    Mundschau, Michael (Longmont, CO); Xie, Xiaobing (Foster City, CA); Evenson, IV, Carl (Lafayette, CO); Grimmer, Paul (Longmont, CO); Wright, Harold (Longmont, CO)

    2011-05-24T23:59:59.000Z

    A method for separating a hydrogen-rich product stream from a feed stream comprising hydrogen and at least one carbon-containing gas, comprising feeding the feed stream, at an inlet pressure greater than atmospheric pressure and a temperature greater than 200.degree. C., to a hydrogen separation membrane system comprising a membrane that is selectively permeable to hydrogen, and producing a hydrogen-rich permeate product stream on the permeate side of the membrane and a carbon dioxide-rich product raffinate stream on the raffinate side of the membrane. A method for separating a hydrogen-rich product stream from a feed stream comprising hydrogen and at least one carbon-containing gas, comprising feeding the feed stream, at an inlet pressure greater than atmospheric pressure and a temperature greater than 200.degree. C., to an integrated water gas shift/hydrogen separation membrane system wherein the hydrogen separation membrane system comprises a membrane that is selectively permeable to hydrogen, and producing a hydrogen-rich permeate product stream on the permeate side of the membrane and a carbon dioxide-rich product raffinate stream on the raffinate side of the membrane. A method for pretreating a membrane, comprising: heating the membrane to a desired operating temperature and desired feed pressure in a flow of inert gas for a sufficient time to cause the membrane to mechanically deform; decreasing the feed pressure to approximately ambient pressure; and optionally, flowing an oxidizing agent across the membrane before, during, or after deformation of the membrane. A method of supporting a hydrogen separation membrane system comprising selecting a hydrogen separation membrane system comprising one or more catalyst outer layers deposited on a hydrogen transport membrane layer and sealing the hydrogen separation membrane system to a porous support.

  7. Method for producing hydrogen

    SciTech Connect (OSTI)

    Preston, J.L.

    1980-02-26T23:59:59.000Z

    In a method for producing high quality hydrogen, the carbon monoxide level of a hydrogen stream which also contains hydrogen sulfide is shifted in a bed of iron oxide shift catalyst to a desired low level of carbon monoxide using less catalyst than the minimum amount of catalyst which would otherwise be required if there were no hydrogen sulfide in the gas stream. Under normal operating conditions the presence of even relatively small amounts of hydrogen sulfide can double the activity of the catalyst such that much less catalyst may be used to do the same job.

  8. Compositional effects on Si–OH bond length in hydrous silicates with implications for trends in the SiOH acidity

    SciTech Connect (OSTI)

    Zarubin, Dmitri P., E-mail: dmitri.zarubin@mtu-net.ru

    2014-04-01T23:59:59.000Z

    Theoretical calculations of the structure and Brønsted acidity of SiOH groups in silica clusters have never addressed the question if these vary with the degree of SiOH deprotonation. In this connection, a statistical analysis is presented of Si–OH bond lengths in crystalline hydrogen silicates with well-determined structures with a special emphasis placed on effects of the silicate composition. It is found that among hydrogen silicates of large cations with low charges the Si–OH bonds are always longer than terminal Si–O bonds in the same anion and correlate in length with the anionic charge per tetrahedron. The findings are explained by steric limitations on charge balancing at oxygen atoms by hydrogen bonds and/or cations. It is suggested that similar limitations and imbalances may underlie the well-known trends in the Brønsted acidity of silicic acids and silicas in aqueous media: decreased acidity with increased SiOH deprotonation and increased acidity with increased tetrahedra connectivity. - Graphical abstract: Si–OH bonds in crystalline silicates lengthen with the anionic charge per tetrahedron, which is in parallel with the well-known trend of decreased acidity of silicic acids and silicas in solution with increased degree of deprotonation. - Highlights: • Si–OH bonds in alkali hydrogen silicates are always longer than terminal Si–O bonds. • Si–OH bonds in silicates lengthen with the anionic charge per tetrahedron. • The Si–OH bond elongation results from inherent underbonding of terminal O atoms. • The longer the Si–OH bond, the less acidic the OH group is.

  9. HYDROGEN USAGE AND STORAGE

    E-Print Network [OSTI]

    It is thought that it will be useful to inform society and people who are interested in hydrogen energy. The study below has been prepared due to this aim can be accepted as an article to exchange of information between people working on this subject. This study has been presented to reader to be utilized as a “technical note”. Main Energy sources coal, petroleum and natural gas are the fossil fuels we use today. They are going to be exhausted since careless usage in last decades through out the world, and human being is going to face the lack of energy sources in the near future. On the other hand as the fossil fuels pollute the environment makes the hydrogen important for an alternative energy source against to the fossil fuels. Due to the slow progress in hydrogen’s production, storage and converting into electrical energy experience, extensive usage of Hydrogen can not find chance for applications in wide technological practices. Hydrogen storage stands on an important point in the development of Hydrogen energy Technologies. Hydrogen is volumetrically low energy concentration fuel. Hydrogen energy, to meet the energy quantity necessary for the nowadays technologies and to be accepted economically and physically against fossil fuels, Hydrogen storage technologies have to be developed in this manner. Today the most common method in hydrogen storage may be accepted as the high pressurized composite tanks. Hydrogen is stored as liquid or gaseous phases. Liquid hydrogen phase can be stored by using composite tanks under very high pressure conditions. High technology composite material products which are durable to high pressures, which should not be affected by hydrogen embrittlement and chemical conditions.[1

  10. Major Business Expansion Bond Program (Maine)

    Broader source: Energy.gov [DOE]

    The Major Business Expansion Bond Program provides long-term, credit-enhanced financing up to $25,000,000 at taxable bond rates for businesses creating or retaining at least 50 jobs; up to $10,000...

  11. Industrial Revenue Bond Issuance Cost Assistance (Wisconsin)

    Broader source: Energy.gov [DOE]

    Industrial Revenue Bonds (IRB) are tax-exempt bonds that can be used to stimulate capital investment and job creation by providing private borrowers with access to financing at interest rates that...

  12. Secondary Market Taxable Bond Program (Maine)

    Broader source: Energy.gov [DOE]

    The Secondary Market Taxable Bond Program provides tax-exempt interest rate bond financing for real estate and machinery and equipment acquisitions. Up to 90% of the project debt may be financed,...

  13. The Market for Borrowing Corporate Bonds

    E-Print Network [OSTI]

    Asquith, Paul

    This paper describes the market for borrowing corporate bonds using a comprehensive data set from a major lender. The cost of borrowing corporate bonds is comparable to the cost of borrowing stock, between 10 and 20 basis ...

  14. Characterization Of The Hydrogenation Products Of Bix (phenylethynyl) Benzene (DEB) Getter Using Combined GC/FTIR/MS, FT-Raman, and ATR Spectroscopies (U)

    SciTech Connect (OSTI)

    Smyrl, N. R.; Powell, G. L.

    2011-06-09T23:59:59.000Z

    Organic hydrogen getters are utilized to minimize hydrogen accumulation in sealed systems where such build up could produce either a safety problem from pressure build up or corrosion problem due the hydriding of metals contained in the sealed vessel. DEB (1,4 bis (phenyl ethynyl) benzene) is a hydrogen getter that is based on the palladium catalyzed hydrogenation of triple bonds to single bonds in aromatic aryl compound. DEB is a getter mixed with 25% carbon and 1% Pd and pressed into pellets with some porosity. The reaction mechanisms are complex involving solid state reactions with a heterogeneous catalyst leading to the many intermediates.

  15. Systems analysis of hydrogen supplementation in natural gas pipelines

    SciTech Connect (OSTI)

    Hermelee, A.; Beller, M.; D'Acierno, J.

    1981-11-01T23:59:59.000Z

    The potential for hydrogen supplementation in natural gas pipelines is analyzed for a specific site from both mid-term (1985) and long-term perspectives. The concept of supplementing natural gas with the addition of hydrogen in the existing gas pipeline system serves to provide a transport and storage medium for hydrogen while eliminating the high investment costs associated with constructing separate hydrogen pipelines. This paper examines incentives and barriers to the implementation of this concept. The analysis is performed with the assumption that current developmental programs will achieve a process for cost-effectively separating pure hydrogen from natural gas/hydrogen mixtures to produce a separable and versatile chemical and fuel commodity. The energy systems formulation used to evaluate the role of hydrogen in the energy infrastructure is the Reference Energy System (RES). The RES is a network diagram that provides an analytic framework for incorporating all resources, technologies, and uses of energy in a uniform manner. A major aspect of the study is to perform a market analysis of traditional uses of resources in the various consuming sectors and the potential for hydrogen substitution in these sectors. The market analysis will focus on areas of industry where hydrogen is used as a feedstock rather than for its fuel-use opportunities to replace oil and natural gas. The sectors of industry where hydrogen is currently used and where its use can be expanded or substituted for other resources include petroleum refining, chemicals, iron and steel, and other minor uses.

  16. Inorganic Chemistry in Hydrogen Storage and Biomass Catalysis

    SciTech Connect (OSTI)

    Thorn, David [Los Alamos National Laboratory

    2012-06-13T23:59:59.000Z

    Making or breaking C-H, B-H, C-C bonds has been at the core of catalysis for many years. Making or breaking these bonds to store or recover energy presents us with fresh challenges, including how to catalyze these transformations in molecular systems that are 'tuned' to minimize energy loss and in molecular and material systems present in biomass. This talk will discuss some challenging transformations in chemical hydrogen storage, and some aspects of the inorganic chemistry we are studying in the development of catalysts for biomass utilization.

  17. The reaction of cobaloximes with hydrogen: Products and thermodynamics

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

    Estes, Deven P.; Grills, David C.; Norton, Jack R.

    2014-12-17T23:59:59.000Z

    A cobalt hydride has been proposed as an intermediate in many reactions of the Co(dmgBF?)?L? system, but its observation has proven difficult. We have observed the UV–vis spectra of Co(dmgBF?)?L? (1) in CH?CN under hydrogen pressures up to 70 atm. A Co(I) compound (6), with an exchangeable proton, is eventually formed. We have determined the bond dissociation free energy and pKa of the new O–H bond in 6 to be 50.5 kcal/mol and 13.4, respectively, in CH?CN, matching previous reports.

  18. Bonded, walk-off compensated optical elements

    DOE Patents [OSTI]

    Ebbers, Christopher A. (Livermore, CA)

    2003-04-08T23:59:59.000Z

    A bonded, walk-off compensated crystal, for use with optical equipment, and methods of making optical components including same.

  19. Hydrogen Energy Stations: Poly-Production of Electricity, Hydrogen, and Thermal Energy

    E-Print Network [OSTI]

    Lipman, Timothy; Brooks, Cameron

    2006-01-01T23:59:59.000Z

    psi) High-pressure hydrogen compressor Compressed hydrogen2005 High-pressure hydrogen compressor Compressed hydrogenthe hydrogen, a hydrogen compressor, high-pressure tank

  20. Clean Energy and Bond Finance Initiative

    Broader source: Energy.gov [DOE]

    Provides information on Clean Energy and Bond Finance Initiative (CE+BFI). CE+BFI brings together public infrastructure finance agencies, clean energy public fund managers and institutional investors across the country to explore how to raise capital at scale for clean energy development through bond financing. Author: Clean Energy and Bond Finance Initiative

  1. Hydrogen Filling Station

    SciTech Connect (OSTI)

    Boehm, Robert F; Sabacky, Bruce; Anderson II, Everett B; Haberman, David; Al-Hassin, Mowafak; He, Xiaoming; Morriseau, Brian

    2010-02-24T23:59:59.000Z

    Hydrogen is an environmentally attractive transportation fuel that has the potential to displace fossil fuels. The Freedom CAR and Freedom FUEL initiatives emphasize the importance of hydrogen as a future transportation fuel. Presently, Las Vegas has one hydrogen fueling station powered by natural gas. However, the use of traditional sources of energy to produce hydrogen does not maximize the benefit. The hydrogen fueling station developed under this grant used electrolysis units and solar energy to produce hydrogen fuel. Water and electricity are furnished to the unit and the output is hydrogen and oxygen. Three vehicles were converted to utilize the hydrogen produced at the station. The vehicles were all equipped with different types of technologies. The vehicles were used in the day-to-day operation of the Las Vegas Valley Water District and monitoring was performed on efficiency, reliability and maintenance requirements. The research and demonstration utilized for the reconfiguration of these vehicles could lead to new technologies in vehicle development that could make hydrogen-fueled vehicles more cost effective, economical, efficient and more widely used. In order to advance the development of a hydrogen future in Southern Nevada, project partners recognized a need to bring various entities involved in hydrogen development and deployment together as a means of sharing knowledge and eliminating duplication of efforts. A road-mapping session was held in Las Vegas in June 2006. The Nevada State Energy Office, representatives from DOE, DOE contractors and LANL, NETL, NREL were present. Leadership from the National hydrogen Association Board of Directors also attended. As a result of this session, a roadmap for hydrogen development was created. This roadmap has the ability to become a tool for use by other road-mapping efforts in the hydrogen community. It could also become a standard template for other states or even countries to approach planning for a hydrogen future. Project partners also conducted a workshop on hydrogen safety and permitting. This provided an opportunity for the various permitting agencies and end users to gather to share experiences and knowledge. As a result of this workshop, the permitting process for the hydrogen filling station on the Las Vegas Valley Water District’s land was done more efficiently and those who would be responsible for the operation were better educated on the safety and reliability of hydrogen production and storage. The lessons learned in permitting the filling station and conducting this workshop provided a basis for future hydrogen projects in the region. Continuing efforts to increase the working pressure of electrolysis and efficiency have been pursued. Research was also performed on improving the cost, efficiency and durability of Proton Exchange Membrane (PEM) hydrogen technology. Research elements focused upon PEM membranes, electrodes/catalysts, membrane-electrode assemblies, seals, bipolar plates, utilization of renewable power, reliability issues, scale, and advanced conversion topics. Additionally, direct solar-to-hydrogen conversion research to demonstrate stable and efficient photoelectrochemistry (PEC) hydrogen production systems based on a number of optional concepts was performed. Candidate PEC concepts included technical obstacles such as inefficient photocatalysis, inadequate photocurrent due to non-optimal material band gap energies, rapid electron-hole recombination, reduced hole mobility and diminished operational lifetimes of surface materials exposed to electrolytes. Project Objective 1: Design, build, operate hydrogen filling station Project Objective 2: Perform research and development for utilizing solar technologies on the hydrogen filling station and convert two utility vehicles for use by the station operators Project Objective 3: Increase capacity of hydrogen filling station; add additional vehicle; conduct safety workshop; develop a roadmap for hydrogen development; accelerate the development of photovoltaic components Project Objective 4:

  2. Ultrafine hydrogen storage powders

    DOE Patents [OSTI]

    Anderson, Iver E. (Ames, IA); Ellis, Timothy W. (Doylestown, PA); Pecharsky, Vitalij K. (Ames, IA); Ting, Jason (Ames, IA); Terpstra, Robert (Ames, IA); Bowman, Robert C. (La Mesa, CA); Witham, Charles K. (Pasadena, CA); Fultz, Brent T. (Pasadena, CA); Bugga, Ratnakumar V. (Arcadia, CA)

    2000-06-13T23:59:59.000Z

    A method of making hydrogen storage powder resistant to fracture in service involves forming a melt having the appropriate composition for the hydrogen storage material, such, for example, LaNi.sub.5 and other AB.sub.5 type materials and AB.sub.5+x materials, where x is from about -2.5 to about +2.5, including x=0, and the melt is gas atomized under conditions of melt temperature and atomizing gas pressure to form generally spherical powder particles. The hydrogen storage powder exhibits improved chemcial homogeneity as a result of rapid solidfication from the melt and small particle size that is more resistant to microcracking during hydrogen absorption/desorption cycling. A hydrogen storage component, such as an electrode for a battery or electrochemical fuel cell, made from the gas atomized hydrogen storage material is resistant to hydrogen degradation upon hydrogen absorption/desorption that occurs for example, during charging/discharging of a battery. Such hydrogen storage components can be made by consolidating and optionally sintering the gas atomized hydrogen storage powder or alternately by shaping the gas atomized powder and a suitable binder to a desired configuration in a mold or die.

  3. Analysis of hydrogen isotope mixtures

    DOE Patents [OSTI]

    Villa-Aleman, Eliel (Aiken, SC)

    1994-01-01T23:59:59.000Z

    An apparatus and method for determining the concentrations of hydrogen isotopes in a sample. Hydrogen in the sample is separated from other elements using a filter selectively permeable to hydrogen. Then the hydrogen is condensed onto a cold finger or cryopump. The cold finger is rotated as pulsed laser energy vaporizes a portion of the condensed hydrogen, forming a packet of molecular hydrogen. The desorbed hydrogen is ionized and admitted into a mass spectrometer for analysis.

  4. Information Sharing Networks and Ethnic Homophily in Hawaii's

    E-Print Network [OSTI]

    Hawai'i at Manoa, University of

    ." ­ (Putnam 2001) Social Networks source:infovark.com #12;Social Capital Bonding Close reciprocal ties trust stakeholders Linking Ties across disparate groups Diffusion of innovation & scientific information (Grafton Coalitional/ Bridging Bridging Complete/ Bonding Complete/ Bonding Framework: Crowe (2007) (Barnes-Mauthe et

  5. 10024 J. Am. Chem. SOC.1992, 114, 10024-10039 showing that bonding capabilities of silylene, germylene, and

    E-Print Network [OSTI]

    Goddard III, William A.

    frequency associated with a wagging displacement of hydrogen atoms out of the molecular plane. Full of the transition-metalsilicon double bond in which geometries and force constants of charged species CrM'H,+ (M Tknica of Spain, Project supplementaryMaterialAvailable, Mulliken population analysis for all states

  6. High Pressure Hydrogen Materials Compatibility of Piezoelectric...

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

    Pressure Hydrogen Materials Compatibility of Piezoelectric Films. High Pressure Hydrogen Materials Compatibility of Piezoelectric Films. Abstract: Abstract: Hydrogen is being...

  7. Sandia National Laboratories: Solar Thermochemical Hydrogen Production

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

    in Materials & Components Compatibility Hydrogen Behavior Quantitative Risk Assessment Hydrogen Infrastructure Solar Thermochemical Hydrogen Production Market Transformation...

  8. Hydrogen Permeation Resistant Coatings

    SciTech Connect (OSTI)

    KORINKO, PAUL; ADAMS, THAD; CREECH, GREGGORY

    2005-06-15T23:59:59.000Z

    As the National Hydrogen Economy continues to develop and evolve the need for structural materials that can resist hydrogen assisted degradation will become critical. To date austenitic stainless steel materials have been shown to be mildly susceptible to hydrogen attack which results in lower mechanical and fracture strengths. As a result, hydrogen permeation barrier coatings may be applied to these ferrous alloys to retard hydrogen ingress. Hydrogen is known to be very mobile in materials of construction. In this study, the permeation resistance of bare stainless steel samples and coated stainless steel samples was tested. The permeation resistance was measured using a modular permeation rig using a pressure rise technique. The coating microstructure and permeation results will be discussed in this document as will some additional testing.

  9. Hydrogen Infrastructure Market Readiness: Opportunities and Potential for Near-term Cost Reductions; Proceedings of the Hydrogen Infrastructure Market Readiness Workshop and Summary of Feedback Provided through the Hydrogen Station Cost Calculator

    SciTech Connect (OSTI)

    Melaina, M. W.; Steward, D.; Penev, M.; McQueen, S.; Jaffe, S.; Talon, C.

    2012-08-01T23:59:59.000Z

    Recent progress with fuel cell electric vehicles (FCEVs) has focused attention on hydrogen infrastructure as a critical commercialization barrier. With major automakers focused on 2015 as a target timeframe for global FCEV commercialization, the window of opportunity is short for establishing a sufficient network of hydrogen stations to support large-volume vehicle deployments. This report describes expert feedback on the market readiness of hydrogen infrastructure technology from two activities.

  10. Hydrogen powered bus

    ScienceCinema (OSTI)

    None

    2013-11-22T23:59:59.000Z

    Take a ride on a new type of bus, fueled by hydrogen. These hydrogen taxis are part of a Department of Energy-funded deployment of hydrogen powered vehicles and fueling infrastructure at nine federal facilities across the country to demonstrate this market-ready advanced technology. Produced and leased by Ford Motor Company , they consist of one 12- passenger bus and one nine-passenger bus. More information at: http://go.usa.gov/Tgr

  11. Hydrogen energy systems studies

    SciTech Connect (OSTI)

    Ogden, J.M.; Steinbugler, M.; Dennis, E. [Princeton Univ., NJ (United States)] [and others

    1995-09-01T23:59:59.000Z

    For several years, researchers at Princeton University`s Center for Energy and Environmental Studies have carried out technical and economic assessments of hydrogen energy systems. Initially, we focussed on the long term potential of renewable hydrogen. More recently we have explored how a transition to renewable hydrogen might begin. The goal of our current work is to identify promising strategies leading from near term hydrogen markets and technologies toward eventual large scale use of renewable hydrogen as an energy carrier. Our approach has been to assess the entire hydrogen energy system from production through end-use considering technical performance, economics, infrastructure and environmental issues. This work is part of the systems analysis activity of the DOE Hydrogen Program. In this paper we first summarize the results of three tasks which were completed during the past year under NREL Contract No. XR-11265-2: in Task 1, we carried out assessments of near term options for supplying hydrogen transportation fuel from natural gas; in Task 2, we assessed the feasibility of using the existing natural gas system with hydrogen and hydrogen blends; and in Task 3, we carried out a study of PEM fuel cells for residential cogeneration applications, a market which might have less stringent cost requirements than transportation. We then give preliminary results for two other tasks which are ongoing under DOE Contract No. DE-FG04-94AL85803: In Task 1 we are assessing the technical options for low cost small scale production of hydrogen from natural gas, considering (a) steam reforming, (b) partial oxidation and (c) autothermal reforming, and in Task 2 we are assessing potential markets for hydrogen in Southern California.

  12. Bonding, antibonding and tunable optical forces in asymmetric membranes

    E-Print Network [OSTI]

    Hui, Pui-Chuen

    We demonstrate that tunable attractive (bonding) and repulsive (anti-bonding) forces can arise in highly asymmetric structures coupled to external radiation, a consequence of the bonding/anti-bonding level repulsion of ...

  13. Hydrogen Delivery - Basics | Department of Energy

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

    Delivery Hydrogen Delivery - Basics Hydrogen Delivery - Basics Photo of light-duty vehicle at hydrogen refueling station. Infrastructure is required to move hydrogen from the...

  14. Department of Energy - Hydrogen

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

    Goes to.... Lighting Up Operations with Hydrogen and Fuel Cell Technology http:energy.goveerearticlesand-oscar-sustainable-mobile-lighting-goes-lighting-operations-hydro...

  15. Hydrogen Industrial Trucks

    Broader source: Energy.gov [DOE]

    Slides from the U.S. Department of Energy Hydrogen Component and System Qualification Workshop held November 4, 2010 in Livermore, CA.

  16. Hydrogen purification system

    DOE Patents [OSTI]

    Golben, Peter Mark

    2010-06-15T23:59:59.000Z

    The present invention provides a system to purify hydrogen involving the use of a hydride compressor and catalytic converters combined with a process controller.

  17. Renewable Hydrogen (Presentation)

    SciTech Connect (OSTI)

    Remick, R. J.

    2009-11-16T23:59:59.000Z

    Presentation about the United State's dependence on oil, how energy solutions are challenging, and why hydrogen should be considered as a long-term alternative for transportation fuel.

  18. Hydrogen Storage Related Links

    Broader source: Energy.gov [DOE]

    The following resources provide details about DOE-funded hydrogen storage activities, research plans and roadmaps, models and tools, and additional related links.

  19. Sustainable hydrogen production

    SciTech Connect (OSTI)

    Block, D.L.; Linkous, C.; Muradov, N.

    1996-01-01T23:59:59.000Z

    This report describes the Sustainable Hydrogen Production research conducted at the Florida Solar Energy Center (FSEC) for the past year. The report presents the work done on the following four tasks: Task 1--production of hydrogen by photovoltaic-powered electrolysis; Task 2--solar photocatalytic hydrogen production from water using a dual-bed photosystem; Task 3--development of solid electrolytes for water electrolysis at intermediate temperatures; and Task 4--production of hydrogen by thermocatalytic cracking of natural gas. For each task, this report presents a summary, introduction/description of project, and results.

  20. DOE Hydrogen Program Overview

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

    CO 2 emissions & energy consumption International Partnership for the Hydrogen Economy Norway An IPHE Vision: "... consumers will have the practical option of purchasing a...

  1. Hydrogen Fuel Cells

    Fuel Cell Technologies Publication and Product Library (EERE)

    The fuel cell — an energy conversion device that can efficiently capture and use the power of hydrogen — is the key to making it happen.

  2. Hydrogen permeation resistant barrier

    DOE Patents [OSTI]

    McGuire, J.C.; Brehm, W.F.

    1980-02-08T23:59:59.000Z

    A hydrogen permeation resistant barrier is formed by diffusing aluminum into an iron or nickel alloy and forming an intermetallic aluminide layer.

  3. Dynamics of water and aqueous protons studied using ultrafast multi-dimensional infrared spectroscopy

    E-Print Network [OSTI]

    Ramasesha, Krupa

    2013-01-01T23:59:59.000Z

    Liquid water consists of a highly dynamic network of hydrogen bonds, which evolves on timescales ranging from tens of femtoseconds to a few picoseconds. The fast structural evolution of water's hydrogen bond network is at ...

  4. Enhancing hydrogen spillover and storage

    DOE Patents [OSTI]

    Yang, Ralph T; Li, Yingwei; Lachawiec, Jr., Anthony J

    2013-02-12T23:59:59.000Z

    Methods for enhancing hydrogen spillover and storage are disclosed. One embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the hydrogen receptor to ultrasonication as doping occurs. Another embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the doped hydrogen receptor to a plasma treatment.

  5. Enhancing hydrogen spillover and storage

    DOE Patents [OSTI]

    Yang, Ralph T. (Ann Arbor, MI); Li, Yingwel (Ann Arbor, MI); Lachawiec, Jr., Anthony J. (Ann Arbor, MI)

    2011-05-31T23:59:59.000Z

    Methods for enhancing hydrogen spillover and storage are disclosed. One embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the hydrogen receptor to ultrasonification as doping occurs. Another embodiment of the method includes doping a hydrogen receptor with metal particles, and exposing the doped hydrogen receptor to a plasma treatment.

  6. Hydrogen Energy Technology Geoff Dutton

    E-Print Network [OSTI]

    Watson, Andrew

    Hydrogen-fuelled internal combustion engines Hydrogen-fuelled turbines Fuel cells Hydrogen systems OverallHydrogen Energy Technology Geoff Dutton April 2002 Tyndall Centre for Climate Change Research Tyndall°Centre for Climate Change Research Working Paper 17 #12;Hydrogen Energy Technology Dr Geoff Dutton

  7. Combination moisture and hydrogen getter

    DOE Patents [OSTI]

    Not Available

    1982-04-29T23:59:59.000Z

    A combination moisture and hydrogen getter comprises (a) a moisture getter comprising a readily oxidizable metal; and (b) a hydrogen getter comprising (i) a solid acetylenic compound and (ii) a hydrogenation catalyst. A method of scavenging moisture from a closed container uses the combination moisture and hydrogen getter to irreversibly chemically reduce the moisture and chemically bind the reusltant hydrogen.

  8. Process for exchanging hydrogen isotopes between gaseous hydrogen and water

    DOE Patents [OSTI]

    Hindin, Saul G. (Mendham, NJ); Roberts, George W. (Westfield, NJ)

    1980-08-12T23:59:59.000Z

    A process for exchanging isotopes of hydrogen, particularly tritium, between gaseous hydrogen and water is provided whereby gaseous hydrogen depeleted in tritium and liquid or gaseous water containing tritium are reacted in the presence of a metallic catalyst.

  9. Electrochemical hydrogen Storage Systems

    SciTech Connect (OSTI)

    Dr. Digby Macdonald

    2010-08-09T23:59:59.000Z

    As the global need for energy increases, scientists and engineers have found a possible solution by using hydrogen to power our world. Although hydrogen can be combusted as a fuel, it is considered an energy carrier for use in fuel cells wherein it is consumed (oxidized) without the production of greenhouse gases and produces electrical energy with high efficiency. Chemical storage of hydrogen involves release of hydrogen in a controlled manner from materials in which the hydrogen is covalently bound. Sodium borohydride and aminoborane are two materials given consideration as chemical hydrogen storage materials by the US Department of Energy. A very significant barrier to adoption of these materials as hydrogen carriers is their regeneration from 'spent fuel,' i.e., the material remaining after discharge of hydrogen. The U.S. Department of Energy (DOE) formed a Center of Excellence for Chemical Hydrogen Storage, and this work stems from that project. The DOE has identified boron hydrides as being the main compounds of interest as hydrogen storage materials. The various boron hydrides are then oxidized to release their hydrogen, thereby forming a 'spent fuel' in the form of a lower boron hydride or even a boron oxide. The ultimate goal of this project is to take the oxidized boron hydrides as the spent fuel and hydrogenate them back to their original form so they can be used again as a fuel. Thus this research is essentially a boron hydride recycling project. In this report, research directed at regeneration of sodium borohydride and aminoborane is described. For sodium borohydride, electrochemical reduction of boric acid and sodium metaborate (representing spent fuel) in alkaline, aqueous solution has been investigated. Similarly to literature reports (primarily patents), a variety of cathode materials were tried in these experiments. Additionally, approaches directed at overcoming electrostatic repulsion of borate anion from the cathode, not described in the previous literature for electrochemical reduction of spent fuels, have been attempted. A quantitative analytical method for measuring the concentration of sodium borohydride in alkaline aqueous solution has been developed as part of this work and is described herein. Finally, findings from stability tests for sodium borohydride in aqueous solutions of several different compositions are reported. For aminoborane, other research institutes have developed regeneration schemes involving tributyltin hydride. In this report, electrochemical reduction experiments attempting to regenerate tributyltin hydride from tributyltin chloride (a representative by-product of the regeneration scheme) are described. These experiments were performed in the non-aqueous solvents acetonitrile and 1,2-dimethoxyethane. A non-aqueous reference electrode for electrolysis experiments in acetonitrile was developed and is described. One class of boron hydrides, called polyhedral boranes, became of interest to the DOE due to their ability to contain a sufficient amount of hydrogen to meet program goals and because of their physical and chemical safety attributes. Unfortunately, the research performed here has shown that polyhedral boranes do not react in such a way as to allow enough hydrogen to be released, nor do they appear to undergo hydrogenation from the spent fuel form back to the original hydride. After the polyhedral boranes were investigated, the project goals remained the same but the hydrogen storage material was switched by the DOE to ammonia borane. Ammonia borane was found to undergo an irreversible hydrogen release process, so a direct hydrogenation was not able to occur. To achieve the hydrogenation of the spent ammonia borane fuel, an indirect hydrogenation reaction is possible by using compounds called organotin hydrides. In this process, the organotin hydrides will hydrogenate the spent ammonia borane fuel at the cost of their own oxidation, which forms organotin halides. To enable a closed-loop cycle, our task was then to be able to hydrogenate the organotin halides back to th

  10. The selective hydrogenation of crotonaldehyde over bimetallic catalysts

    SciTech Connect (OSTI)

    Schoeb, A.M.

    1997-02-01T23:59:59.000Z

    The selective hydrogenation of crotonaldehyde has been investigated over a monometallic Pt/SiO{sub 2} catalyst and platinum bimetallic catalysts where the second metal was either silver, copper, or tin. The effects of addition of a second metal to the Pt/SiO{sub 2} system on the selectivity to crotyl alcohol were investigated. The Pt-Sn bimetallic catalysts were characterized by hydrogen chemisorption, {sup 1}H NMR and microcalorimetry. The Pt-Ag/SiO{sub 2} and Pt-Cu/SiO{sub 2} catalysts were characterized by hydrogen chemisorption. Pt-Sn/SiO{sub 2} catalysts selectively hydrogenated crotonaldehyde to crotyl alcohol and the method of preparation of these catalysts affected the selectivity. The most selective Pt-Sn/SiO{sub 2} catalysts for the hydrogenation of crotonaldehyde to crotyl alcohol were those in which the Sn precursor was dissolved in a HCl solution. Sn increased both the rate of formation of butyraldehyde and the rate of formation of crotyl alcohol. The Pt/SiO{sub 2}, Pt-Ag/SiO{sub 2} and Pt-Cu/SiO{sub 2} catalysts produced only butyraldehyde. Initial heats of adsorption ({approximately}90 kJ/mol) measured using microcalorimetry were not affected by the presence of Sn on Pt. We can conclude that there is no through metal electronic interaction between Pt and Sn at least with respect to hydrogen surface bonds since the Pt and Pt-Sn at least with respect to hydrogen surface bonds since the Pt and Pt-Sn had similar initial heats of adsorption coupled with the invariance of the {sup 1}H NMR Knight shift.

  11. Membrane for hydrogen recovery from streams containing hydrogen sulfide

    DOE Patents [OSTI]

    Agarwal, Pradeep K.

    2007-01-16T23:59:59.000Z

    A membrane for hydrogen recovery from streams containing hydrogen sulfide is provided. The membrane comprises a substrate, a hydrogen permeable first membrane layer deposited on the substrate, and a second membrane layer deposited on the first layer. The second layer contains sulfides of transition metals and positioned on the on a feed side of the hydrogen sulfide stream. The present invention also includes a method for the direct decomposition of hydrogen sulfide to hydrogen and sulfur.

  12. Bond Program | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:EzfeedflagBiomass ConversionsSouthby 2022 |BleckleyMotionBocaBond County, Illinois:

  13. A study of the reactions of arsinic and arsonic acids with hydrogen sulfide and hydrogen selenide

    E-Print Network [OSTI]

    Applegate, Cynthia Annette

    1986-01-01T23:59:59.000Z

    -diarsa-2, 3, 5-triselenacyclopentane 35 Bond angles in 1, 4&ipheny1-1, 4-diarsa-2, 3, 5-triselenacyclopentane 79 80 INTRODUCTION Many arsenic sulfides occur naturally in the form of minerals due to the natural affinity of arsenic and sulfur for one... another [I]. Arsemc trisulfide, As, S, an orange or yellow powder, is found in nature as the mineral orpiment. Arsenic trisulfide can be prepared by passing a stream of hydrogen sulfide through an acidic solution of arsenic trioxide. Arsenic disulfide...

  14. Alkyl Selenide-and Alkyl Thiolate-Functionalized Gold Nanoparticles: Chain Packing and Bond Nature

    E-Print Network [OSTI]

    Parikh, Atul N.

    York 11201, JDR & ANP, Bioscience Division, Los Alamos National Laboratory, Los Alamos, New Mexico, and bonding characteristics were investigated using a combination of transmission electron microscopy, UV-density polymer brushes by surface-initiated living radical polymerization,3 as centers in networks,4 as catalysts

  15. Gaseous and Liquid Hydrogen Storage

    Broader source: Energy.gov [DOE]

    Today's state of the art for hydrogen storage includes 5,000- and 10,000-psi compressed gas tanks and cryogenic liquid hydrogen tanks for on-board hydrogen storage.

  16. Renewable Resources for Hydrogen (Presentation)

    SciTech Connect (OSTI)

    Jalalzadeh-Azar, A. A.

    2010-05-03T23:59:59.000Z

    This presentation provides an overview of renewable resources for hydrogen. It was presented at the National Hydrogen Association Hydrogen Conference & Expo in Long Beach, CA, May 3-6, 2010.

  17. Hydrogen from Coal Edward Schmetz

    E-Print Network [OSTI]

    Turbines Carbon Capture & Sequestration Carbon Capture & Sequestration The Hydrogen from Coal Program Cells, Turbines, and Carbon Capture & Sequestration #12;Production Goal for Hydrogen from Coal Central Separation System PSA Membrane Membrane Carbon Sequestration Yes (87%) Yes (100%) Yes (100%) Hydrogen

  18. Hydrogen Analysis | Department of Energy

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

    Hydrogen Analysis Hydrogen Analysis Presentation on Hydrogen Analysis to the DOE Systems Analysis Workshop held in Washington, D.C. July 28-29, 2004 to discuss and define role of...

  19. The Bumpy Road to Hydrogen

    E-Print Network [OSTI]

    Sperling, Dan; Ogden, Joan M

    2006-01-01T23:59:59.000Z

    It appears to us that hydrogen is a highly promising option06—16 The Bumpy Road to Hydrogen Daniel Sperling Joan OgdenThe Bumpy Road to Hydrogen 1 Daniel Sperling and Joan Ogden

  20. Hydrogen Delivery- Current Technology

    Broader source: Energy.gov [DOE]

    Hydrogen is transported from the point of production to the point of use via pipeline, over the road in cryogenic liquid trucks or gaseous tube trailers, or by rail or barge. Read on to learn more about current hydrogen delivery and storage technologies.

  1. Thick film hydrogen sensor

    DOE Patents [OSTI]

    Hoffheins, Barbara S. (Knoxville, TN); Lauf, Robert J. (Oak Ridge, TN)

    1995-01-01T23:59:59.000Z

    A thick film hydrogen sensor element includes an essentially inert, electrically-insulating substrate having deposited thereon a thick film metallization forming at least two resistors. The metallization is a sintered composition of Pd and a sinterable binder such as glass frit. An essentially inert, electrically insulating, hydrogen impermeable passivation layer covers at least one of the resistors.

  2. August 2006 Hydrogen Program

    E-Print Network [OSTI]

    after the date of enactment of this Act, the Secretary shall submit to Congress a report evaluating's primary transportation fuel from petroleum, which is increasingly imported, to hydrogen, which can the energy, environmental and economic benefits of a hydrogen economy. The goals and milestones

  3. Hydrogen Storage CODES & STANDARDS

    E-Print Network [OSTI]

    automotive start-up. · Air/Thermal/Water Management ­ improved air systems, high temperature membranes, heat to pump Hydrogen Fuel/ Storage/ Infrastructure $45/kW (2010) $30kW (2015) 325 W/kg 220 W/L 60% (hydrogen system Component Air management, sensors, MEA's, membranes, Bipolar Plates, fuel processor reactor zones

  4. Hydrogen Fuel Quality

    SciTech Connect (OSTI)

    Rockward, Tommy [Los Alamos National Laboratory

    2012-07-16T23:59:59.000Z

    For the past 6 years, open discussions and/or meetings have been held and are still on-going with OEM, Hydrogen Suppliers, other test facilities from the North America Team and International collaborators regarding experimental results, fuel clean-up cost, modeling, and analytical techniques to help determine levels of constituents for the development of an international standard for hydrogen fuel quality (ISO TC197 WG-12). Significant progress has been made. The process for the fuel standard is entering final stages as a result of the technical accomplishments. The objectives are to: (1) Determine the allowable levels of hydrogen fuel contaminants in support of the development of science-based international standards for hydrogen fuel quality (ISO TC197 WG-12); and (2) Validate the ASTM test method for determining low levels of non-hydrogen constituents.

  5. Hydrogen Data Book from the Hydrogen Analysis Resource Center

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

    The Hydrogen Data Book contains a wide range of factual information on hydrogen and fuel cells (e.g., hydrogen properties, hydrogen production and delivery data, and information on fuel cells and fuel cell vehicles), and it also provides other data that might be useful in analyses of hydrogen infrastructure in the United States (e.g., demographic data and data on energy supply and/or infrastructure). ItÆs made available from the Hydrogen Analysis Resource Center along with a wealth of related information. The related information includes guidelines for DOE Hydrogen Program Analysis, various calculator tools, a hydrogen glossary, related websites, and analysis tools relevant to hydrogen and fuel cells. [From http://hydrogen.pnl.gov/cocoon/morf/hydrogen

  6. Sandia National Laboratories: Hydrogen Infrastructure

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

    Hydrogen Infrastructure Widespread Hydrogen Fueling Infrastructure Is the Goal of H2FIRST Project On June 4, 2014, in Capabilities, Center for Infrastructure Research and...

  7. Sandia National Laboratories: Hydrogen Safety

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

    Hydrogen Safety Solar Thermochemical Hydrogen Production On June 13, 2014, in SNL maintains the equipment, experts, and partnerships required to develop technology for solar...

  8. Hydrogen Storage Technical Team Roadmap

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

    and technology pathways are impacted by their analyses. These technical teams include Fuel Cells, Fuel Pathway Integration, Hydrogen Delivery, Hydrogen Production, Materials,...

  9. Turing Water into Hydrogen Fuel

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

    Turning Water into Hydrogen Fuel Turning Water into Hydrogen Fuel New method creates highly reactive catalytic surface, packed with hydroxyl species May 15, 2012 | Tags: Franklin,...

  10. Hydrogen Delivery Infrastructure Option Analysis

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

    Infrastructure Hydrogen Delivery Infrastructure Option Analysis Option Analysis DOE and FreedomCAR & Fuel Partnership Hydrogen Delivery and On-Board Storage Analysis Workshop...

  11. CAN HYDROGEN WIN?: EXPLORING SCENARIOS FOR HYDROGEN

    E-Print Network [OSTI]

    -constrained world. Long-run simulations were created using CIMS, a hybrid energy-economy model supply submodel was built to simulate economies of scale in infrastructure. Capital costs, technology such as biofuel plug-in hybrids, but did well when biofuels were removed or priced excessively. Hydrogen fuel

  12. Vacuum fusion bonded glass plates having microstructures thereon

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA); Davidson, James C. (Livermore, CA); Balch, Joseph W. (Livermore, CA)

    2001-01-01T23:59:59.000Z

    An improved apparatus and method for vacuum fusion bonding of large, patterned glass plates. One or both glass plates are patterned with etched features such as microstructure capillaries and a vacuum pumpout moat, with one plate having at least one hole therethrough for communication with a vacuum pumpout fixture. High accuracy alignment of the plates is accomplished by a temporary clamping fixture until the start of the fusion bonding heat cycle. A complete, void-free fusion bond of seamless, full-strength quality is obtained through the plates; because the glass is heated well into its softening point and because of a large, distributed force that is developed that presses the two plates together from the difference in pressure between the furnace ambient (high pressure) and the channeling and microstructures in the plates (low pressure) due to the vacuum drawn. The apparatus and method may be used to fabricate microcapillary arrays for chemical electrophoresis; for example, any apparatus using a network of microfluidic channels embedded between plates of glass or similar moderate melting point substrates with a gradual softening point curve, or for assembly of glass-based substrates onto larger substrates, such as in flat panel display systems.

  13. Qualified Energy Conservation Bonds | Department of Energy

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

    description of qualified energy conservation bonds, including process and mechanics, case studies, utilization trends, barriers, and regulatory and legal issues. Author:...

  14. Tax-Exempt Bond Financing (Delaware)

    Broader source: Energy.gov [DOE]

    The Delaware Economic Development Authority provides tax-exempt bond financing for financial assistance to new or expanding businesses, governmental units and certain organizations that are exempt...

  15. Tax-Exempt Industrial Revenue Bonds (Kansas)

    Broader source: Energy.gov [DOE]

    Tax-Exempt Industrial Revenue Bonds are issued by cities and counties for the purchase, construction, improvement or remodeling of a facility for agricultural, commercial, hospital, industrial,...

  16. Nuclear reactor multiphysics via bond graph formalism

    E-Print Network [OSTI]

    Sosnovsky, Eugeny

    2014-01-01T23:59:59.000Z

    This work proposes a simple and effective approach to modeling nuclear reactor multiphysics problems using bond graphs. Conventional multiphysics simulation paradigms normally use operator splitting, which treats the ...

  17. Advancing the Hydrogen Safety Knowledge Base

    SciTech Connect (OSTI)

    Weiner, Steven C.

    2014-12-01T23:59:59.000Z

    A White Paper of the International Energy Agency Hydrogen Implementing Agreement Task 31 - Hydrogen Safety

  18. Development of hydrogen gas getters for TRU waste

    SciTech Connect (OSTI)

    Kaszuba, J. P. (John P.); Mroz, E. J. (Eugene J.); Peterson, E. (Eric); Stone, M. (Mark); Haga, M. J. (Marc J.)

    2004-01-01T23:59:59.000Z

    Alpha radiolysis of hydrogenous waste and packaging materials generates hydrogen gas in radioactive storage containers. For this reason, the flammable gas (hydrogen) concentration in waste shipment containers (Transuranic Package Transporter-II or TP-II containers) is limited to the lower explosion limit of hydrogen in air (5 vol%). The use of hydrogen getters is being investigated to prevent the build up of hydrogen during storage and transport of the TP-II containers (up to 60 days). Preferred hydrogen getters are solid materials that scavenge hydrogen from the gas phase and chemically and irreversibly bind it in the solid state. One proven getter, 1,4-bis(phenylethynyl)benzene or DEB, belongs to a class of compounds called alkynes, which are characterized by the presence of carbon-carbon triple bonds. These carbon atoms will, in the presence of suitable catalysts such as palladium, irreversibly react with hydrogen to form the corresponding saturated alkane compounds. Because DEB contains two triple bonds, one mole of DEB reacts with 4 moles of hydrogen. The standard formulation for the 'DEB getter' is a mixture of 75% DEB and 25% carbon catalyst (5% palladium on carbon). Certain chemicals such as volatile organic compounds (VOCs) are known to 'poison' and reduce the activity of the catalyst. Therefore, in addition to the standard formulation, a semi-permeable barrier that encapsulates and protects the getter and its catalyst from poisons was also developed. The uncoated and polymer coated getter formulations were subjected to tests that determined the performance of the getters with regard to capacity, operating temperature range (with hydrogen in nitrogen and in air), hydrogen concentration, poisons, aging, pressure, reversibility, and radiation effects. This testing program was designed to address the following performance requirements: (1) Minimum rate for hydrogen removal of 1.2E-5 moles hydrogen per second for 60 days; (2) Sufficient getter material within the TP-II to ensure that no more than 50% of getter material is consumed during the 60 days; and (3) Adequate hydrogen removal rate from the getter reaction in the absence of the recombination reaction of hydrogen to produce water. This conservative approach provides a measure of safety for waste shipments by ensuring that sufficient getter material is present and by not taking credit for the recombination reaction. The rationale for measuring and reporting the hydrogen removal rate at 50% getter capacity is thus derived. All of the coated getters as well as the uncoated DEB performed well above the performance requirements. Coating the DEB with polymers did not significantly enhance getter performance in the presence of poisons relative to uncoated DEB. The next phase of the project is to evaluate a scaled-up getter package for performance under waste shipping conditions anticipated in the TP-II.

  19. Hydrogen plasma enhanced crystallization of hydrogenated amorphous silicon films

    E-Print Network [OSTI]

    Hydrogen plasma enhanced crystallization of hydrogenated amorphous silicon films K. Pangal,a) J. C August 1998; accepted for publication 21 October 1998 We report that a room temperature hydrogen plasma thermal crystallization of amorphous silicon time by a factor of five. Exposure to hydrogen plasma reduces

  20. BP and Hydrogen Pipelines DOE Hydrogen Pipeline Working Group Workshop

    E-Print Network [OSTI]

    efforts were undertaken · Conversion took place during a period of less regulation on pipeline activityBP and Hydrogen Pipelines DOE Hydrogen Pipeline Working Group Workshop August 30-31, 2005 Gary P · UK partnership opened the first hydrogen demonstration refueling station · Two hydrogen pipelines