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Sample records for hydrogen bond network

  1. Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and

    E-Print Network [OSTI]

    Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties of hydrogen bonds mediated by oxygen-containing functional groups and water molecules. A quantitative analysis of the formation of hydrogen bond networks further shows that they play a central role in *Address correspondence

  2. 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

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

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

    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...

  4. 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.

    2013-11-27

    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.

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

    E-Print Network [OSTI]

    Chakrabarti, Shaon; Thirumalai, D

    2014-01-01

    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 st...

  6. 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

  7. Supporting Information Variation of formal hydrogen bonding networks within electronically delocalized pi-

    E-Print Network [OSTI]

    Ferguson, Andrew

    S1 Supporting Information Variation of formal hydrogen bonding networks within electronically (HBTU), Wang resins, and Fmoc-protected amino acids were obtained from Advanced ChemTech. Benzotriazol-1 ionization. Samples were prepared in a 1:1 methanol/water with 1% ammonium hydroxide solution and were run

  8. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansas NuclearElectronic StructureElyElectro NitrationEnergetics of Hydrogen

  9. Water's Hydrogen Bond Strength

    E-Print Network [OSTI]

    Chaplin, Martin

    2007-01-01

    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 temperature...

  10. Water's Hydrogen Bond Strength

    E-Print Network [OSTI]

    Martin Chaplin

    2007-06-10

    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.

  11. The hydrogen bond network of water supports propagating optical phonon-like modes

    E-Print Network [OSTI]

    Daniel C. Elton; M. -V. Fernández-Serra

    2015-11-03

    The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The assignment of spectral peaks depends on whether they are collective modes or single molecule motions. Vibrational modes in liquids are usually considered to be associated to the motions of single molecules or small clusters. Using molecular dynamics simulations we find dispersive optical phonon-like modes in the librational and OH stretching bands. We argue that on subpicosecond time scales these modes propagate through water's hydrogen bond network over distances of up to two nanometers. In the long wavelength limit these optical modes exhibit longitudinal-transverse splitting, indicating the presence of coherent long range dipole-dipole interactions, as in ice. Our results indicate the dynamics of liquid water have more similarities to ice than previously thought.

  12. Modifications of the hydrogen bond network of liquid water in a cylindrical SiO_2 pore

    E-Print Network [OSTI]

    C. Hartnig; W. Witschel; E. Spohr; P. Gallo; M. A. Ricci; M. Rovere

    2000-02-29

    We present results of molecular dynamics simulations of water confined in a silica pore. A cylindrical cavity is created inside a vitreous silica cell with geometry and size similar to the pores of real Vycor glass. The simulations are performed at different hydration levels. At all hydration levels water adsorbs strongly on the Vycor surface; a double layer structure is evident at higher hydrations. At almost full hydration the modifications of the confinement-induced site-site pair distribution functions are in qualitative agreement with neutron diffraction experiment. A decrease in the number of hydrogen bonds between water molecules is observed along the pore radius, due to the tendency of the molecules close to the substrate to form hydrogen-bonds with the hydrophilic pore surface. As a consequence we observe a substrate induced distortion of the H-bond tetrahedral network of water molecules in the regions close to the surface.

  13. Hydrogen Bond Shaping of Membrane Protein Structure

    E-Print Network [OSTI]

    Cao, Zheng

    2013-01-01

    2 1.3. HYDROGEN BOND STRENGTHAND EQUILIBRIUM HYDROGEN / DEUTERIUM FRACTIONATION4 1.4. MEASUING HYDROGEN BOND STRENGTH IN A MEMBRANE PROTEIN

  14. 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 (

  15. Quantum Confinement in Hydrogen Bond

    E-Print Network [OSTI]

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

    2015-02-09

    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.

  16. An STM Study of the pH Dependent Redox Activity of a Two-Dimensional Hydrogen Bonding Porphyrin Network at an

    E-Print Network [OSTI]

    Borguet, Eric

    , 2009; E-mail: eborguet@temple.edu Abstract: Studying electron transfer reactions of porphyrin molecules intermolecular hydrogen bonding on Au(111), was investigated by electrochemical scanning tunneling microscopy (EC- STM). Three types of domains, including a square network with molecules trapped inside, square packing

  17. Hydrogen Bond Shaping of Membrane Protein Structure

    E-Print Network [OSTI]

    Cao, Zheng

    2013-01-01

    Energy of Amide Hydrogen Bond Formation in Vacuum, in Water, andEnergy of Amide Hydrogen Bond Formation in Vacuum, in Water, andto water is dependent on the zero-point energies, i.e. the

  18. Physical Nature of Hydrogen Bond

    E-Print Network [OSTI]

    Zhyganiuk, I V

    2015-01-01

    The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\\,\\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\\,\\,The conventional model of H-bonds as sharply directed and saturated bridges between water molecules is incompatible with the behavior of the specific volume, evaporation heat, and self-diffusion and kinematic shear viscosity coefficients of water. On the other hand, it is shown that the variation of the dipole moment of a water molecule and the frequency shift of valence vibrations of a hydroxyl group can be totally explained in the framework of the electrostatic model of H-bond.\\,\\,At the same time, the temperature dependences of the heat capacity of water in the liquid and vapor states clearly testify to the existence of weak H-bonds.\\,\\,The analysis of a water dimer shows that the contribution of weak H-bonds to its ground state energy is approximately 4--5 times lower in comparison with the energy of electr...

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

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

    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...

  20. Low Barrier Hydrogen Bonds in Acyclic Tertiary Diamines

    E-Print Network [OSTI]

    Khodagholian, Sevana

    2010-01-01

    9. S. Yaghmaei, In Search of a Low Barrier Hydrogen Bond inP.A. Frey, and J.A. Gerlt, “The Low Barrier Hydrogen Bond inConsiderations Show That Low-Barrier Hydrogen Bonds do not

  1. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    A Surprising Path for Proton Transfer Without Hydrogen Bonds Print Hydrogen bonds are found everywhere in chemistry and biology and are critical in DNA and RNA. A hydrogen bond...

  2. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    A Surprising Path for Proton Transfer Without Hydrogen Bonds A Surprising Path for Proton Transfer Without Hydrogen Bonds Print Wednesday, 25 July 2012 00:00 Hydrogen bonds are...

  3. 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; Vazdar, Mario; Cwiklik, Lukasz; Jungwirth, Pavel

    2014-12-14

    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 ?}.

  4. Hydrogen Bonding DOI: 10.1002/anie.200501349

    E-Print Network [OSTI]

    Simons, Jack

    Hydrogen 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 carbon can also behave as a proton donor to form C�H···O-type hydrogen bonds has been the subject

  5. 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

  6. 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

  7. 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

  8. 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

  9. Hydrogen bonding between neon and hydrogen fluoride M. Losonczy and J. W. Moskowitz*

    E-Print Network [OSTI]

    Stillinger, Frank

    Hydrogen bonding between neon and hydrogen fluoride M. Losonczy and J. W. Moskowitz* Chemistry of hydrogen fluoride. The results exhibit formation of a linear hydrogen bond. Although this bond is weak (0.234 kcal!mole), its strength exceeds that found earlier for the neon-water hydrogen bond. I. INTRODUCTION

  10. Bond percolation on multiplex networks

    E-Print Network [OSTI]

    Hackett, A; Gómez, S; Arenas, A; Gleeson, J P

    2015-01-01

    We present an analytical approach for bond percolation on multiplex networks and use it to determine the expected size of the giant connected component and the value of the critical bond occupation probability in these networks. We advocate the relevance of these tools to the modeling of multilayer robustness and contribute to the debate on whether any benefit is to be yielded from studying a full multiplex structure as opposed to its monoplex projection, especially in the seemingly irrelevant case of a bond occupation probability that does not depend on the layer. Although we find that in many cases the predictions of our theory for multiplex networks coincide with previously derived results for monoplex networks, we also uncover the remarkable result that for a certain class of multiplex networks, well described by our theory, new critical phenomena occur as multiple percolation phase transitions are present. We provide an instance of this phenomenon in a multipex network constructed from London rail and Eu...

  11. 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

  12. 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

  13. Hydrogen bonds in liquid water are broken only fleetingly

    E-Print Network [OSTI]

    Geissler, Phillip

    Hydrogen bonds in liquid water are broken only fleetingly J. D. Eaves* , J. J. Loparo* , C. J that the local structure of liquid water has tetrahedral arrangements of molecules ordered by hydrogen bonds, the mechanism by which water molecules switch hydrogen-bonded partners remains unclear. In this mechanism

  14. Hydrogen bonding in benzonitrilewater complexes Eugene S. Kryachkoa)

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    Hydrogen bonding in benzonitrile­water complexes Eugene S. Kryachkoa) and Minh Tho Nguyenb January 2001; accepted 23 March 2001 The hydrogen bonding between benzonitrile and one and two water,p and aug-cc-pVDZ basis sets. The strength of such hydrogen bonding is analyzed in terms of a magnitude

  15. 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

  16. 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

    2014-12-18

    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.

  17. Hydrogen bond rearrangements and the motion of charge defects in water viewed using multidimensional ultrafast infrared spectroscopy

    E-Print Network [OSTI]

    Roberts, Sean T. (Sean Thomas)

    2010-01-01

    Compared with other molecular liquids, water is highly structured due to its ability to form up to four hydrogen bonds to its nearest neighbors, resulting in a tetrahedral network of molecules. However, this network is ...

  18. Effect of temperature and glycerol on the hydrogen-bond dynamics of water

    E-Print Network [OSTI]

    Pavan K. GhattyVenkataKrishna; Edward C. Uberbacher

    2015-08-27

    The effect of glycerol, water and glycerol-water binary mixtures on the structure and dynamics of biomolecules has been well studied. However, a lot remains to be learned about the effect of varying glycerol concentration and temperature on the dynamics of water. We have studied the effect of concentration and temperature on the hydrogen bonded network formed by water molecules. A strong correlation between the relaxation time of the network and average number of hydrogen bonds per water molecules was found. The radial distribution function of water oxygen and hydrogen atoms clarifies the effect of concentration on the structure and clustering of water.

  19. 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

  20. 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

  1. 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

  2. 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

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

    E-Print Network [OSTI]

    Chang Q Sun

    2015-01-05

    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.

  4. Spectroscopic investigations of hydrogen bond dynamics in liquid water

    E-Print Network [OSTI]

    Fecko, Christopher J., 1975-

    2004-01-01

    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 ...

  5. Reply to comment on "Quantum Confinement in Hydrogen Bond"

    E-Print Network [OSTI]

    Santos, Carlos da Silva dos; Ricotta, Regina Maria

    2015-01-01

    We reply to the comments on our paper "Quantum Confinement in Hydrogen Bond" (Int. J. Quantum Chem. 115 (2015) 765 DOI: 10.1002/qua.24894) made by Matthias Heger and Martin A. Suhm.

  6. 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

  7. Effect of hydrogen bond on coal extraction by in-situ vacuum FTIR

    SciTech Connect (OSTI)

    Li, J.; Feng, J.; Li, W.Y.; Chang, H.Z.; Xie, K.C. [Taiyuan University of Technol, Taiyuan (China)

    2009-07-01

    Coal chemical formation environment might result in different properties of hydrogen bonds in coal structure. The thermo stability, amount and types of hydrogen bond in six typical Chinese coal macerals were investigated by in situ vacuum Fourier transform infrared spectroscopy (FTIR). It was found that three types of hydrogen bond were involved in coal structure, which were OH-N, OH self associated, and OH tetrapolymer hydrogen bond. There was no correlation between the amount of three types of hydrogen bonds and extraction yield. The thermo stability of hydrogen bond in inertinite was stronger than that of vitrinite, especially the thermo stability of hydrogen bond in Pingshuo inertinite.

  8. 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

  9. 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

  10. Quantum Confinement in Hydrogen Bond of DNA and RNA

    E-Print Network [OSTI]

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

    2015-02-09

    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.

  11. Quantum Confinement in Hydrogen Bond of DNA and RNA

    E-Print Network [OSTI]

    Santos, da Silva dos; Ricotta, Regina Maria

    2015-01-01

    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.

  12. 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

  13. 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

  14. 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)

    2009-05-14

    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.

  15. 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

  16. 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

  17. 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

  18. 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

  19. Hydrogen bonding in solid ammonia from ab initio calculations A. D. Fortes,a)

    E-Print Network [OSTI]

    Vocadlo, Lidunka

    Hydrogen bonding in solid ammonia from ab initio calculations A. D. Fortes,a) J. P. Brodholt, I. G the tendency toward symmetrization of the hydrogen bonds at high pressures and find that, unlike pure ice that ammonia IV does not contain a bifurcated hydrogen bond, as has previously been suggested. © 2003 American

  20. Hydrogen bond dynamics in aqueous NaBr solutions Sungnam Park

    E-Print Network [OSTI]

    Fayer, Michael D.

    Hydrogen bond dynamics in aqueous NaBr solutions Sungnam Park and M. D. Fayer§ Department. D. Fayer, August 19, 2007 (sent for review July 27, 2007) Hydrogen bond dynamics of water in Na pump­probe experiments. The hydrogen bond structural dynamics are observed by measuring spectral

  1. 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 ţ 3. In as many

  2. 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 MarőÂa 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

  3. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

    E-Print Network [OSTI]

    Martin, Jan M.L.

    energies of this nonlinear hydrogen bond. We present a novel density functional, HCTH/407 , which leads to two equivalent ``hydrogen bonding contacts,'' is extremely close in energy on an overall flatFrom ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding

  4. Solvent Control of the Soft Angular Potential in Hydroxyl-Hydrogen Bonds: Inertial Orientational Dynamics

    E-Print Network [OSTI]

    Fayer, Michael D.

    Solvent Control of the Soft Angular Potential in Hydroxyl- Hydrogen Bonds: Inertial Orientational with the hydrogen bond. The complexes studied are composed of phenol-OD (hydroxyl hydrogen replaced by deuterium orientational motions of phenol-OD (phenyl hydroxyl hydrogen replaced by deuterium) in phenol/-base complexes

  5. Deconfinement of electric charges in hydrogen-bonded ferroelectrics

    E-Print Network [OSTI]

    Bo-Jie Huang; Chyh-Hong Chern

    2015-04-15

    In addition to the gauge charges, a new charge degree of freedom is found in the deconfined phase in the lattice Ising gauge theory. While applying to the hydrogen-bonded ferroelectrics, the new charge is essentially the electric charge, leading to the divergent dielectric susceptibility. The new degree of freedom paves an experimentally accessible way to identify the deconfined phase in the lattice Ising gauge theory.

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

    E-Print Network [OSTI]

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

    2009-08-27

    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.

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

    E-Print Network [OSTI]

    Ultrafast conversions between hydrogen bonded structures in liquid water observed by femtosecond x the first femtosecond soft x-ray spectroscopy in liquids, enabling the observation of changes in hydrogen, characteristic x-ray absorption changes monitor the conversion of strongly hydrogen-bonded water structures

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

    E-Print Network [OSTI]

    Nikos Iliopoulos; Andreas F. Terzis

    2014-08-01

    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.

  9. 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

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

    E-Print Network [OSTI]

    Tatarkhanov, Mouslim

    2010-01-01

    Metal- and hydrogen-bonding competition during waterthe molecules bind to the metal substrate through the O-loneplane perpendicular to the metal surface with reduced water-

  11. Structural Aspects of Hydrogen Bonding with Nitrate and Sulfate: Design Criteria for Polyalcohol Hosts

    SciTech Connect (OSTI)

    Hay, Benjamin P.; Dixon, David A.; Lumetta, Gregg J.; Vargas, Rubicelia; Garza, Jorge

    2004-01-01

    Organic hosts for oxyanion complexation can be constructed by combining two or more hydrogen bonding sites. The deliberate design of architectures for such hosts requires knowledge of the optimal geometry for the hydrogen bonds formed between the host and the guest. Important structural parameters include the O--H distance, the O--H-D angle, the X-O--H angle, and the X-O--H-D dihedral angle (H-D=hydrogen bond donor, X=any atom). This information can be obtained through the analysis of hydrogen bonding observed in crystal structures and electronic structure calculations on simple gas-phase complexes. In this chapter, we present an analysis of hydrogen bonding structural parameters for alcohol hydrogen donors and the oxygen atom acceptors in nitrate and sulfate.

  12. 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

  13. 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

  14. Coherent low-frequency motions of hydrogen bonded acetic acid dimers in the liquid phase

    E-Print Network [OSTI]

    Mukamel, Shaul

    of 1­2 ps. Calculations of the vibrational potential energy surface based on density functional theoryCoherent low-frequency motions of hydrogen bonded acetic acid dimers in the liquid phase Karsten; accepted 22 April 2004 Ultrafast vibrational dynamics of cyclic hydrogen bonded dimers and the underlying

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

    E-Print Network [OSTI]

    Lewis, Kyle

    2013-12-03

    nitrogen-hydrogen bonds of the diamine ligands could activate Lewis basic substrates towards nucleophilic addition via hydrogen bonding. Towards this end, the diastereomeric trications ?-[Co((S,S)-dpen)_(3)]^(3+) and ?-[Co((S,S)-dpen)_(3)]^(3+) (dpen...

  16. 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

    2015-01-01

    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.

  17. Hydrogen bond studies. 85. A very short, asymmetrical, intramolecular hydrogen bond: A neutron diffraction study of pyridine?2,3?dicarboxylic acid (C7H5NO4)

    E-Print Network [OSTI]

    Kvick, Å ke; Koetzle, Thomas F.; Thomas, Robert; Takusagawa, Fusao

    1974-01-01

    ) 1" '09 204 50) " . 305 ,9, '" 201 lb9 '" '" 281 1" 324 'I' ll,209 '!b '" 49' 240 '" '" 234 261 "4 219 m Rw"[6W IFg-IFcI212/6WF6r/2,,0.082 The corresponding conventional R(F) was 0.040 if the 453 reflexions with F ~ < 3uc(F~) were... crystal forces distort the symmetry of the short hydrogen bond. Asymmetry in the molecule does not always give asymmetry in com­ parable bonds, however. This is illustrated in potassi­ um hydrogen chloromaleate, 15 where the hydrogen atom is effectively...

  18. 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

  19. Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting

    E-Print Network [OSTI]

    Martinis, John M.

    Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits Luke Gordon to be established. Based on first-principles calculations, we propose that hydrogen impurities in Al2O3 are the main source of TLS resonant absorption. Hydrogen is an ubiquitous impurity and can easily incorporate in Al2O3

  20. 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

  1. 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

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

    E-Print Network [OSTI]

    de Gispert, Adriŕ

    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

  3. Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters

    E-Print Network [OSTI]

    Reisler, Hanna

    Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small illustrating ubiquitous hydrogen bonding (H-bonding) in the gas phase, liquids, crystals, and amorphous solids and experiment are enlisted to determine bond dissociation energies (D0) of small dimers and cyclic trimers

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

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

    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...

  5. 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

    2011-06-29

    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.

  6. The Effect of Lepton Mass on the Energy and Bond Length of the Hydrogen Molecule Ion Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    The Effect of Lepton Mass on the Energy and Bond Length of the Hydrogen Molecule Ion Frank Rioux geometry (bond length) and energy of the hydrogen molecule ion. The electron has several heavy weight). The molecular orbital for the hydrogen molecule ion is formed as a linear combination of scaled hydrogenic 1s

  7. Sulfate Recognition by Persistent Crystalline Capsules with Rigidified Hydrogen Bonding Cavities

    SciTech Connect (OSTI)

    Custelcean, Radu; Remy, Priscilla; Jiang, Deen; Bonnesen, Peter V; Moyer, Bruce A

    2008-01-01

    electivity is a fundamental property of pervasive importance in chemistry and biology as reflected in phenomena as diverse as membrane transport, catalysis, sensing, adsorption, complexation, and crystallization. Although the key principles of complementarity and preorganization governing the binding interactions underlying such phenomena were delineated long ago, truly profound selectivity has proven elusive by design in part because synthetic molecular architectures are neither maximally complementary for binding target species nor sufficiently rigid. Even if a host molecule possesses a high degree of complementarity for a guest species, it all too often can distort its structure or even rearrange its conformation altogether to accommodate competing guests. One approach taken by researchers to overcome this challenge has been to devise extremely rigid molecules that bind species within complementary cavities. Although examples have been reported to demonstrate the principle, such cases are not generally of practical utility, because of inefficient synthesis and often poor kinetics. Alternatively, flexible building blocks can be employed, but then the challenge becomes one of locking them in place. Taking a cue from natural binding agents that derive their rigidity from a network of molecular interactions, especially hydrogen bonding, we present herein an example of a crystalline, self-assembled capsule that binds sulfate by a highly complementary array of rigidified hydrogen bonds (H-bonds). Although covalent or self-assembled capsules have been previously employed as anion hosts, they typically lack the strict combination of complementarity and rigidity required for high selectivity. Furthermore, the available structural data for these systems is either restricted to a limited number of anions of similar size and shape, or varies significantly from one anion to another, which hampers the rationalization of the observed selectivity. We have been employing crystalline host environments functionalized with anion-coordinating groups as a means to obtain maximal three-dimensional complementarity and rigidity. In the present study, we focused on the problem of sulfate recognition and separation, motivated by its high relevance to environmental remediation and nuclear waste cleanup.

  8. 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 ...

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

    E-Print Network [OSTI]

    Bechert, Charles John

    2013-02-22

    The goal of this research was to determine how protein stability is affected when tyrosines form specific inter and/or intramolecular hydrogen bonds in the folded state. Our model protein, the enzyme RNase Sa, contains four Tyr residues believed...

  10. Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer

    E-Print Network [OSTI]

    Reisler, Hanna

    Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking, Georgia 30322, United States *W Web-Enhanced Feature *S Supporting Information ABSTRACT: The hydrogen determination of the dissociation energy (D0) of (D2O)2. The value obtained, 1244 ± 10 cm-1 (14.88 ± 0.12 k

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

    E-Print Network [OSTI]

    McKenzie, Ross H; Ramesh, Sai

    2015-01-01

    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...

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

    E-Print Network [OSTI]

    Sander Woutersen

    2007-03-06

    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.

  13. Low Barrier Hydrogen Bonds in Acyclic Tertiary Diamines

    E-Print Network [OSTI]

    Khodagholian, Sevana

    2010-01-01

    and -0.311 e.Ĺ-3 Table 3.6: Atomic coordinates ( x 104) andS(2) O(4) O(5) Table 3.9: Hydrogen coordinates ( x 104) andand -0.362 e.Ĺ-3 Table 3.13: Atomic coordinates ( x 104) and

  14. 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...

  15. Self-assembled gels of liquid crystals: hydrogen-bonded aggregates formed in various liquid crystalline textures

    E-Print Network [OSTI]

    Zhao, Yue

    Self-assembled gels of liquid crystals: hydrogen-bonded aggregates formed in various liquid as an Advance Article on the web 30th March 2001 An azobenzene-containing gelator can gel the nematic liquid crystal BL006 through self-assembly of hydrogen- bonded aggregates. Due to the high nematic

  16. 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 and Srinivasan S. Iyengar Department of Chemistry, Indiana University effects, in a fundamental organic hydrogen bonded system using multiple experimental (infrared multiple

  17. Macroscopic Nanotemplating of Semiconductor Films with Hydrogen-Bonded Lyotropic Liquid Crystals**

    E-Print Network [OSTI]

    Braun, Paul

    Macroscopic Nanotemplating of Semiconductor Films with Hydrogen-Bonded Lyotropic Liquid Crystals with aqueous gel- like liquid crystals, which rapidly generates a semiconductor film of nearly uniform thickness perforated with 2.5 nm holes on a 7 nm pitch over a virtually limitless area. Liquid

  18. The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water

    E-Print Network [OSTI]

    Geissler, Phillip

    that the statistics of hydrogen-bond strengths are only weakly modified beyond this first solvation shell infrared pump-probe measurements appear to indicate that dissolved ions only significantly affect connections between experimental observables and the statistics of HB geometries. In this contribution we

  19. 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

  20. Vibrational and Theoretical Investigations of Molecular Conformations and Intramolecular pi-Type Hydrogen Bonding 

    E-Print Network [OSTI]

    Ocola, Esther

    2012-02-14

    computations of 3-cyclopenten-1-ol predict that its lowest energy conformer has a weak pi-type intramolecular hydrogen bonding. The three other conformers lie 301 to 411 cm^-1 higher in energy. The infrared and Raman spectra of this molecule confirm...

  1. Raman microscopy as a defect microprobe for hydrogen bonding characterization in materials used in fusion applications

    E-Print Network [OSTI]

    Pardanaud, Cédric; Martin, Céline; Roubin, Pascale; Pegourié, Bernard; Oberkofler, Martin; Köppen, Martin; Dittmar, Timo; Linsmeier, Christian

    2014-01-01

    We present the Raman microscopy ability to detect and characterize the way hydrogen is bonded with elements that will be used for ITER's plasma facing components. For this purpose we first use hydrogenated amorphous carbon samples, formed subsequently to plasma-wall interactions (hydrogen implantation, erosion, deposition...) occurring inside tokamaks, to demonstrate how this technique can be used to retrieve useful information. We pay attention in identifying which spectroscopic parameters are sensitive to the local structure (sp 3 /sp 2) and which gives information on the hydrogen content using isothermal and linear temperature ramp studies on reference samples produced by plasma enhanced chemical vapor deposition. We then focus on the possibility to use this fast, non-destructive and non-contact technique to characterize the influence of hydrogen isotope implantation in few nanometers of graphite and beryllium as C is still used in the JT-60 tokamak and Be is used in JET and will be used as plasma-facing c...

  2. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (JournalvivoHighHussein Khalil Hussein KhalilStatisticalHydrogen

  3. Anion Binding in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Bryantsev, Vyacheslav S.; Hay, Benjamin P.

    2006-01-01

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups has been synthesized and structurally analyzed by single-crystal X-ray diffraction to evaluate the efficacy of anion coordination by urea within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea{hor_ellipsis}urea self-association is decreased by strengthening the intramolecular CH{hor_ellipsis}O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N'-bis(m-pyridyl)urea (BPU) and N,N'-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded tapes compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO{sub 4}){sub 2}, ZnSO{sub 4}, Cu(NO{sub 3}){sub 2}, Cu(CF{sub 3}SO{sub 3}){sub 2}, AgNO{sub 3}, and AgSO{sub 3}CH{sub 3}. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion coordination by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate.

  4. 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

    2010-12-01

    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.

  5. 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

  6. 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

  7. 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

    2007-04-25

    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...

  8. Neutron diffraction study of lithium hydrogen phthalate monohydrate: A material with two very short intramolecular O???H???O hydrogen bonds

    E-Print Network [OSTI]

    Kü ppers, Horst; Takusagawa, Fusao; Koetzle, Thomas F.

    1985-01-01

    The structure of lithium hydrogen phthalate monohydrate has been refined based upon neutron diffraction data obtained at three temperatures: 15, 100, and 298 K. All bond distances have been determined with precision better than 0.002 Ĺ. The two...

  9. Effects of hydrogen bonding on supercooled liquid dynamics and the implications for supercooled water

    E-Print Network [OSTI]

    Johan Mattsson; Rikard Bergman; Per Jacobsson; Lars Börjesson

    2009-02-09

    The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by systematically studying the supercooled dynamics of hydrogen bonded oligomeric liquids (glycols), where water corresponds to the chain-ends alone. This novel approach permits a 'dilution of water' by altering the hydrogen bond concentration via variations in chain length. We observe a dynamic crossover in the temperature dependence of the structural relaxation time for all glycols, consistent with the common behavior of most supercooled liquids. We find that the crossover becomes more pronounced for increasing hydrogen bond concentrations, which leads to the prediction of a marked dynamic transition for water within 'no man's land' at T~220 K. Interestingly, the predicted transition thus takes place at a temperature where a so called 'strong-fragile' transition has previously been suggested. Our results, however, imply that the dynamic transition of supercooled water is analogous to that commonly observed in supercooled liquids. Moreover, we find support also for the existence of a secondary relaxation of water with behavior analogous to that of the secondary relaxation observed for the glycols.

  10. Anion Coordination in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav; Hay, Benjamin P.

    2005-12-15

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups have been designed, synthesized, and structurally analyzed by single crystal X-ray diffraction to evaluate the efficacy of anion binding within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea???urea self-association is decreased by strengthening the intramolelcular CH???O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N?-bis(m-pyridyl)urea (BPU) and N,N?-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded chains compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO4)2, ZnSO4, Cu(NO3)2, Cu(CF3SO3)2, AgNO3 and AgSO3CH3. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion binding by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate. This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy, under contract number DE-AC05-00OR22725 with Oak Ridge National Laboratory (managed by UT-Battelle, LLC), and performed at Oak Ridge National laboratory and Pacific Northwest National Laboratory (managed by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830). This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research located at the Pacific Northwest National Laboratory.

  11. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Hay, Benjamin P.

    2005-10-14

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optional binding of sulfate; self-assembly of a tripodal tri-urea linker with Ag2SO4 resulted in the formation of a 1D metal-organic framework that encapsulated SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

  12. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Hay, Benjamin

    2005-01-01

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optimal binding of sulfate; self-assembly of a tripodal tris-urea linker with Ag2SO4 resulted in the formation of a 1D metal - organic framework that encapsulates SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

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

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

    Blending Hydrogen into Natural Gas Pipeline Networks: A Review of Key Issues M. W. Melaina, O. Antonia, and M. Penev Technical Report NRELTP-5600-51995 March 2013 NREL is a...

  14. 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

  15. Co-localised Raman and force spectroscopy reveal the roles of hydrogen bonds and ?-? interactions in defining the mechanical properties of diphenylalanine nano- and micro-tubes

    SciTech Connect (OSTI)

    Sinjab, Faris; Bondakov, Georgi; Notingher, Ioan, E-mail: ioan.notingher@nottingham.ac.uk [School of Physics and Astronomy, University of Nottingham, Nottingham (United Kingdom)

    2014-06-23

    An integrated atomic force and polarized Raman microscope were used to measure the elastic properties of individual diphenylalanine (FF) nano- and micro-tubes and to obtain quantitative information regarding the inter-molecular interactions that define their mechanical properties. For individual tubes, co-localised force spectroscopy and Raman spectroscopy measurements allowed the calculation of the Young's and shear moduli (25?±?5?GPa and 0.28?±?0.05?GPa, respectively) and the contribution of hydrogen bonding network to the Young's modulus (?17.6?GPa). The ?-? interactions between the phenyl rings, dominated by T-type arrangements, were estimated based on previously published X-ray data to only 0.20?GPa. These results provide experimental evidence obtained from individual FF tubes that the network of H-bonds dominates the elastic properties of the FF tubes.

  16. Theory of Relaxation Dynamics in Glass-Forming Hydrogen-Bonded Liquids

    E-Print Network [OSTI]

    H. G. E. Hentschel; Itamar Procaccia

    2007-09-27

    We address the relaxation dynamics in hydrogen-bonded super-cooled liquids near the glass transition, measured via Broad-Band Dielectric Spectroscopy (BDS). We propose a theory based on decomposing the relaxation of the macroscopic dipole moment into contributions from hydrogen bonded clusters of $s$ molecules, with $s_{min}\\le s \\le s_{max}$. The existence of $s_{max}$ is due to dynamical arrest and its value may depend on the cooling protocol and on the aging time. The existence of $s_{max}$ is translated into a sum-rule on the concentrations of clusters of size $s$. We construct the statistical mechanics of the super-cooled liquid subject to this sum-rule as a constraint, to estimate the temperature-dependent density of clusters of size $s$. With a theoretical estimate of the relaxation time of each cluster we provide predictions for the real and imaginary part of the frequency dependent dielectric response. The predicted spectra and their temperature dependence are in accord with measurements, explaining a host of phenomenological fits like the Vogel-Fulcher fit and the stretched exponential fit. Using glycerol as a particular example we demonstrate quantitative correspondence between theory and experiments. The theory also demonstrates that the $\\alpha$ peak and the "excess wing" stem from the same physics in this material. The theory also shows that in other hydrogen -bonded glass formers the "excess wing" can develop into a $\\beta$ peak, depending on the molecular material parameters (predominantly the surface energy of the clusters). We thus argue that $\\alpha$ and $\\beta$ peaks can stem from the same physics. Finally we address the BDS in constrained geometries (pores) and explain why recent experiments on glycerol did not show a deviation from bul k spectra.

  17. Hydrogen-bonded Silica Gels Dispersed in a Smectic Liquid Crystal: A Random Field XY System

    E-Print Network [OSTI]

    S. Park; R. L. Leheny; R. J. Birgeneau; J. -L. Gallani; C. W. Garland; G. S. Iannacchione

    2001-12-05

    The effect on the nematic to smectic-A transition in octylcyanobiphenyl (8CB) due to dispersions of hydrogen-bonded silica (aerosil) particles is characterized with high-resolution x-ray scattering. The particles form weak gels in 8CB creating a quenched disorder that replaces the transition with the growth of short range smectic correlations. The correlations include thermal critical fluctuations that dominate at high temperatures and a second contribution that quantitatively matches the static fluctuations of a random field system and becomes important at low temperatures.

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

    SciTech Connect (OSTI)

    Herwig, Kenneth W; Molaison, Jamie J; Fernandez-Alonso, F.; Bermejo, F. J.; Turner, John F. C.; McLain, Sylvia E.

    2007-01-01

    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.

  19. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation Current HABFES ScienceInformation CompanyEmployeeJonHereEndangered

  20. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation Current HABFES ScienceInformation CompanyEmployeeJonHereEndangeredEnergetics of

  1. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation Current HABFES ScienceInformation CompanyEmployeeJonHereEndangeredEnergetics

  2. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansas NuclearElectronic StructureElyElectro Nitration IdahoEnergetics of

  3. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansas NuclearElectronic StructureElyElectro Nitration IdahoEnergetics

  4. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansas NuclearElectronic StructureElyElectro Nitration

  5. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansas NuclearElectronic StructureElyElectro NitrationEnergetics of

  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))

    1991-02-07

    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

    2006-04-03

    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. 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

  9. Hydrogen-Bonded Liquids: Effects of Correlations of Orientational Degrees of Freedom

    E-Print Network [OSTI]

    G. Franzese; M. Yamada; H. E. Stanley

    2000-07-28

    We improve a lattice model of water introduced by Sastry, Debenedetti, Sciortino, and Stanley to give insight on experimental thermodynamic anomalies in supercooled phase, taking into account the correlations between intra-molecular orientational degrees of freedom. The original Sastry et al. model including energetic, entropic and volumic effect of the orientation-dependent hydrogen bonds (HBs), captures qualitatively the experimental water behavior, but it ignores the geometrical correlation between HBs. Our mean-field calculation shows that adding these correlations gives a more water-like phase diagram than previously shown, with the appearance of a solid phase and first-order liquid-solid and gas-solid phase transitions. Further investigation is necessary to be able to use this model to characterize the thermodynamic properties of the supercooled region.

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

    SciTech Connect (OSTI)

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

    2013-03-01

    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. Blending hydrogen into the existing natural gas pipeline network has also been proposed as a means of increasing the output of renewable energy systems such as large wind farms.

  11. Selectivity Principles in Anion Separation by Crystallization of Hydrogen-Bonding Capsules

    SciTech Connect (OSTI)

    Custelcean, Radu; Bock, Aurelien; Moyer, Bruce A

    2010-01-01

    The fundamental factors controlling anion selectivity in the crystallization of hydrogen-bonding capsules [Mg(H2O)6][X L2] (X = SO42-, 1a; SeO42-, 1b; SO32-, 1c; CO32-, 1d; L = tris[2-(3-pyridylurea)ethyl]-amine) from water have been investigated by solution and solid-state thermodynamic measurements, anion competition experiments, and X-ray structural analysis. The crystal structures of 1a-d are isomorphous, thereby simplifying the interpretation of the observed selectivities based on differences in anion coordination geometries. The solubilities of 1a-d in water follow the order: 1a < 1b < 1c < 1d, which is consistent with the selectivity for the tetrahedral sulfate and selenate anions observed in competitive crystallization experiments. Crystallization of the capsules is highly exothermic, with the most favorable {Delta}H{sub cryst}{sup o} of -99.1 and -108.5 kJ/mol corresponding to SO42- and SeO42-, respectively, in agreement with the X-ray structural data showing shape complementarity between these tetrahedral anions and the urea-lined cavities of the capsules. Sulfite, on the other hand, has a significantly less negative {Delta}H{sub cryst}{sup o} of -64.6 kJ/mol, which may be attributed to its poor fit inside the capsules, involving repulsive interactions. The more favorable entropy of crystallization for this anion, however, partly offsets the enthalpic disadvantage, resulting in a solubility product very similar to that of the selenate complex. Because of their very similar shape and size, SO42- and SeO42- have a propensity to form solid solutions, which limits the selectivity between these two anions in competitive crystallizations. In the end, a comprehensive picture of contributing factors to anion selectivity in crystalline hydrogen-bonding capsules emerges.

  12. 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

  13. Hydroxyl Deformation Frequencies as a Probe of Hydrogen Bonding in Lasalocid A (X-537A)and Its Sodium Complex

    E-Print Network [OSTI]

    Stanley, H. Eugene

    3892 Hydroxyl Deformation Frequencies as a Probe of Hydrogen Bonding in Lasalocid A (X-537A)and Its October IO,1975 Abstract: The hydroxyl deformation frequencies (900-1 500cm-l) of lasalocid A, its sodium and tertiary hydroxyl groups of lasalocid A give rise to spec- tral lines near 1425, 1303, 1172,and 738 cm

  14. 788 J. Phys. Chem. 1985,89, 788-797 sites of hydrogen-bonded hydroxyls.13 Formate formation caused

    E-Print Network [OSTI]

    Simons, Jack

    788 J. Phys. Chem. 1985,89, 788-797 sites of hydrogen-bonded hydroxyls.13 Formate formation caused surface carbonates to disappear and did not displace the isolated hydroxyls, suggesting that the formate and methoxy groups caused the isolated hydroxyls to disappear, indicating that these species were adsorbed

  15. Vibrational relaxation of the free terminal hydroxyl stretch in methanol oligomers: Indirect pathway to hydrogen bond breaking

    E-Print Network [OSTI]

    Fayer, Michael D.

    Vibrational relaxation of the free terminal hydroxyl stretch in methanol oligomers: Indirect phase, the methanol molecules are isolated, but in con- densed phases the hydroxyl modes reflect with hydrogen bond donating OH groups. At in- termediate concentrations, free hydroxyl groups and hydro- gen

  16. Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

    E-Print Network [OSTI]

    Lee, Jung-Hoon; Bristowe, Nicholas C.; Bristowe, Paul D.; Cheetham, Anthony K.

    2015-03-05

    First principles calculations on the hybrid perovskite CH3NH3PbI3 predict strong hydrogen-bonding which influences the structure and dynamics of the methylammonium cation and reveal its interaction with the tilting of the PbI6 octahedra...

  17. Potential Dependent Alignment and Hydrogen Bonding of Water Molecules at Charged Air/Water and CCl4/Water Interfaces

    E-Print Network [OSTI]

    Richmond, Geraldine L.

    /Water Interfaces D. E. Gragson and G. L. Richmond* Contribution from the Department of Chemistry, Uni. The presence of surfactants at an air/water or oil/water interface greatly affects the surface tension field has on the structure and hydrogen bonding of interfacial water molecules is not fully understood

  18. 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

    2009-05-15

    of how this movement may be accomplished. Density functional theory calculations of isolated Watson–Crick A:U and A:T base pairs predict that adenine 13C2 trans-hydrogen bond deuterium isotope shifts due to isotopic substitution at the pyrimidine H3, 2h...

  19. On the competition between hydrogen abstraction versus C-O bond fission in initiating dimethyl ether combustion

    SciTech Connect (OSTI)

    Francisco, J.

    1999-07-01

    There has been a growing interest in the potential use of dimethyl ether (DME) as a diesel fuel in compression ignition engines. There are two initiation steps involved in the combustion of DME, one involving C-O bond fission and the other involving hydrogen abstraction by molecular oxygen. The kinetics and thermodynamics of C-O bond fission were explored computationally in a previous paper. The present paper addresses the competing process--hydrogen abstraction by molecular oxygen. Ab initio molecular orbital calculations are used to study the structures and energetics of the reactants, products, and the transition state for the CH{sub 3}OCH{sub 3} + O{sub 2} reaction. The calculations predict a barrier for hydrogen abstraction from CH{sub 3}OCH{sub 3} by O{sub 2} of 47.4 kcal/mol. This is lower than the barrier height for C-O bond fission previously calculated to be 81.1 kcal/mol. The results support values used in current models for the combustion of DME. Moreover, an examination of rates for C-O bond fission versus hydrogen abstraction by O{sub 2} suggests that the bimolecular process is the dominant pathway.

  20. 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)

    2014-09-14

    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})

  1. Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion

    SciTech Connect (OSTI)

    Hay, Benjamin P.; Gutowski, Maciej S.; Dixon, David A.; Garza , Jorge; Vargas, Rubicelia; Moyer, Bruce A.

    2004-06-30

    Molecular hosts for anion complexation are often constructed by combining two or more hydrogen bonding functional groups, D–H. The deliberate design of complementary host architectures requires knowledge of the optimal geometry for the hydrogen bonds formed between the host and the guest. Herein, we present a detailed study of the structural aspects of hydrogen bonding interactions with the NO3– anion. A large number of crystal structures are analyzed to determine the number of hydrogen bond contacts per anion and to further characterize the structural aspects of these interactions. Electronic structure calculations are used to determine stable geometries and interaction energies for NO3– complexes with several simple molecules possessing D–H groups, including water, methanol, N-methylformamide, and methane. Theoretical results are reported at several levels of density functional theory, including BP86/DN**, B3LYP/TZVP, and B3LYP/TZVP+, and at MP2/aug-cc-pVDZ. In addition, MP2 binding energies for these complexes were obtained at the complete basis set limit by extrapolating from single point energies obtained with larger correlation-consistent basis sets. The results establish that NO3– has an intrinsic hydrogen bonding topography in which there are six optimal sites for proton location. The structural features observed in crystal structures and in the optimized geometries of complexes are explained by a preference to locate the D–H protons in these positions. For the strongest hydrogen bonding interactions, the N–O•••H angle is bent at an angle of 115 ± 10°, and the hydrogen atom lies in the NO3– plane giving O–N–O•••H dihedral angles of 0 and 180°. In addition, the D-H vector points towards the oxygen atom, giving D–H•••O angles that are near linear, 170 ± 10°. Due to steric hindrance, simple alcohol O–H and amide N–H donors form 3:1 complexes with NO3–, with H•••O distances of 1.85 ± 0.5 Ĺ. Thus, the optimal cavity radius for a tridentate host, defined as the distance from the center to the D–H hydrogen atoms, is 2.65 ± 0.15 Ĺ.

  2. Thermal Decoupling of Molecular-Relaxation Processes from the Vibrational Density of States at Terahertz Frequencies in Supercooled Hydrogen-Bonded Liquids

    E-Print Network [OSTI]

    Sibik, Juraj; Elliott, Stephen R.; Zeitler, J. Axel

    2014-05-20

    At terahertz frequencies, the libration-vibration motions couple to the dielectric relaxations in disordered hydrogen-bonded solids. The interplay between these processes is still poorly understood, in particular at temperatures below the glass...

  3. 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-

    2004-01-01

    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. ...

  4. On Modeling Bonds in Fused, Porous Networks: 3D Simulations

    E-Print Network [OSTI]

    Sastry, Ann Marie

    , fused, joint, mechanics, nanotube, network, random, sintered, welded. INTRODUCTION EXAMPLES OF FUSED.1177/002199803029725 ß 2003 Sage Publications #12;(nickel-metal hydride) and Li-ion (lithium ion) batteries that contain nanotube mat are among the newest engineered materials constructed in this way. Applications

  5. Probing hydrogen-bonding in binary liquid mixtures with terahertz time-domain spectroscopy: a comparison of Debye and absorption analysis

    E-Print Network [OSTI]

    Tan, Nicholas Y.; Li, Ruoyu; Bräuer, Pierre; D’Agostino, Carmine; Gladden, Lynn F.; Zeitler, J. Axel

    2015-01-26

    and butane- diol does not affect the degree of non-ideality of the mixtures, which implies that intra-molecular hydrogen bonding is not a contributing factor to the terahertz absorption as the diol hydroxyl groups preferentially form inter-molecular hydrogen...

  6. 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.

    2015-01-21

    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

  7. 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

    2013-03-18

    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.

  8. VOLUME 82, NUMBER 11 P H Y S I C A L R E V I E W L E T T E R S 15 MARCH 1999 Fast and Slow Dynamics of Hydrogen Bonds in Liquid Water

    E-Print Network [OSTI]

    Stanley, H. Eugene

    of Hydrogen Bonds in Liquid Water Francis W. Starr,1 Johannes K. Nielsen,1,2 and H. Eugene Stanley1 1 Center, Denmark (Received 23 September 1998) We study hydrogen-bond dynamics in liquid water at low temperatures functions between the liquid and glassy states of water. We find that average bond lifetime 1 ps has

  9. Hydrogen bond relaxation dynamics and the associated vibronic and volumetric anomalies of H2O upon frozen

    E-Print Network [OSTI]

    Xi Zhang; Xiaojian Fu; Yu Wen; Jer-lai Kuo; Zexiang Shen; Ji Zhou; Chang Q. Sun

    2011-10-02

    A combination of the extended Ice Rule of Pauling, Raman spectroscopy, and molecular dynamics calculations has enabled us to clarify the bonding origin of the anomalous volume expansion, Raman phonon relaxation, and the stiffness and fragility of H2O upon frozen. We found that the initially shorter-and-stronger intramolecular "H+/p-O2-" bond follows the regular rule of cooling-contraction while the initially longer-and-weaker intermolecular "O2- : H+/p" nonbond turns to be even longer yet stiffer in the "O2- : H+/p-O2-" hydrogen-bond of H2O upon frozen, as a consequence of the polarization and Coulomb repulsion between the unevenly-bounded bonding and nonbonding electron pairs. The elongation of the nonbond and the polarization of the nonbonding lone pair are responsible, respectively, for the volume expansion and the stiffness and the fragility of ice. Findings should form important impact to the understanding of the physical anomalies of H2O under other stimuli such as pressure and confinement.

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

    SciTech Connect (OSTI)

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

    2013-03-01

    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.

  11. Lipid Membrane Adhesion and Fusion Driven by Designed, Minimally Multivalent Hydrogen-Bonding Lipids

    E-Print Network [OSTI]

    Bong, Dennis

    Lipid Membrane Adhesion and Fusion Driven by Designed, Minimally Multivalent Hydrogen spatially selective as judged by vesicular adhesion to surface patterned supported lipid bilayers (SLBs

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

    E-Print Network [OSTI]

    Yang, Jenny Yue-fon

    2007-01-01

    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 ...

  13. Molecular Orbital Analysis for the Hydrogen Molecule Ion Bond Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    .71911 % #12;It is instructive to calculate the kinetic and potential energy contributions to the total energy.17301 Vaa R Vab R Taa R Tab R 2 Next we separate the nuclear potential energy into its two bonding is simply an electrostatic phenomenon, that nuclear repulsion makes a smaller contribution

  14. Molecular reorientation in hydrogen-bonding liquids: through algebraic $\\sim t^{-3/2}$ relaxation toward exponential decay

    E-Print Network [OSTI]

    M. F. Gelin; D. S. Kosov

    2006-04-05

    We present a model for the description of orientational relaxation in hydrogen-bonding liquids. The model contains two relaxation parameters which regulate the intensity and efficiency of dissipation, as well as the memory function which is responsible for the short-time relaxation effects. It is shown that the librational portion of the orientational relaxation is described by an algebraic $\\sim t^{-3/2}$ contribution, on top of which more rapid and non-monotonous decays caused by the memory effects are superimposed. The long-time behavior of the orientational relaxation is exponential, although non-diffusional. It is governed by the rotational energy relaxation. We apply the model to interpret recent molecular dynamic simulations and polarization pump-probe experiments on $HOD$ in liquid $D_{2}O$ [C. J. Fecko et al, J. Chem. Phys. 122, 054506 (2005)].

  15. Supply chain network for hydrogen transportation in Spain

    E-Print Network [OSTI]

    Liang, Li

    2010-01-01

    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 ...

  16. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.Food DrivevehĂ­culos de(Journal Article) |Hydrogen

  17. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.Food DrivevehĂ­culos de(Journal Article)Hydrogen

  18. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (JournalvivoHighHussein Khalil HusseinH2FAST NationalGasHydrogen Storage in

  19. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (JournalvivoHighHussein Khalil HusseinH2FAST NationalGasHydrogen Storage

  20. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would likeUniverse (JournalvivoHighHussein Khalil HusseinH2FAST NationalGasHydrogen

  1. Water network dynamics at the critical moment of a peptide's -turn formation: A molecular dynamics study

    E-Print Network [OSTI]

    Nerukh, Dmitry

    Water network dynamics at the critical moment of a peptide's -turn formation: A molecular dynamics-Enkephalin in aqueous solution have been used to study the role of the water network during the formation of -turns. We give a detailed account of the intramolecular hydrogen bonding, the water-peptide hydrogen bonding

  2. 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

    2010-01-01

    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.

  3. hydrogen

    National Nuclear Security Administration (NNSA)

    3%2A en Cheaper catalyst may lower fuel costs for hydrogen-powered cars http:www.nnsa.energy.govblogcheaper-catalyst-may-lower-fuel-costs-hydrogen-powered-cars

  4. Hydrogen responses of ultrathin Pd films and nanowire networks with a Ti buffer layer.

    SciTech Connect (OSTI)

    Zeng, X. Q.; Wang, Y. L.; Xiao, Z. L.; Latimer, M. L.; Xu, T.; Kwok, W. K.

    2012-01-01

    We report on hydrogen responses of ultrathin films and nanowire networks of palladium on titanium buffered silicon substrates and filtration membranes, respectively. We found that in both systems signatures such as retarding responses and saturation of the resistance changes at high hydrogen concentrations associated with the transition from Pd/H solid solution to Pd hydride diminish with decreasing the thickness of the palladium layer from 7 to 2 nm. Our results not only reveal a new way to suppress the phase transition in Pd/H system but also provide an alternative approach to achieve fast and sensitive hydrogen sensors with a wide concentration detection range.

  5. Networks of ultrasmall Pd/Cr bilayer nanowires as high performance hydrogen sensors.

    SciTech Connect (OSTI)

    Zeng, X.-Q.; Wang, Y.-L.; Deng, H.; Latimer, M. L.; Xiao, Z.-L.; Pearson, J.; Xu, T.; Wang, H.-H.; Welp, U.; Crabtree, G. W.; Kwok, W.-K.

    2011-01-01

    The newly developed hydrogen sensor, based on a network of ultrasmall pure palladium nanowires sputter-deposited on a filtration membrane, takes advantage of single palladium nanowires' characteristics of high speed and sensitivity while eliminating their nanofabrication obstacles. However, this new type of sensor, like the single palladium nanowires, cannot distinguish hydrogen concentrations above 3%, thus limiting the potential applications of the sensor. This study reports hydrogen sensors based on a network of ultrasmall Cr-buffered Pd (Pd/Cr) nanowires on a filtration membrane. These sensors not only are able to outperform their pure Pd counterparts in speed and durability but also allow hydrogen detection at concentrations up to 100%. The new networks consist of a thin layer of palladium deposited on top of a Cr adhesion layer 1-3 nm thick. Although the Cr layer is insensitive to hydrogen, it enables the formation of a network of continuous Pd/Cr nanowires with thicknesses of the Pd layer as thin as 2 nm. The improved performance of the Pd/Cr sensors can be attributed to the increased surface area to volume ratio and to the confinement-induced suppression of the phase transition from Pd/H solid solution ({alpha}-phase) to Pd hydride ({beta}-phase).

  6. VOLUME 85, NUMBER 7 P H Y S I C A L R E V I E W L E T T E R S 14 AUGUST 2000 Vibrational Lifetime of Bond-Center Hydrogen in Crystalline Silicon

    E-Print Network [OSTI]

    Tolk, Norman H.

    of Bond-Center Hydrogen in Crystalline Silicon M. Budde,1 G. Lüpke,2 C. Parks Cheney,1 N. H. Tolk,1 and L) The lifetime of the stretch mode of bond-center hydrogen in crystalline silicon is measured to be T1 7.8 6 0 in crystalline solids give rise to local- ized vibrational modes (LVMs) with frequencies above the phonon bands

  7. Surface Modification by Atmospheric Pressure Plasma for Improved Bonding

    E-Print Network [OSTI]

    Williams, Thomas Scott

    2013-01-01

    of hydrogen- bonded hydroxyl groups. Acknowledgements Thisonto the exposed surface hydroxyl groups. The rate offraction of hydrogen-bonded hydroxyl groups increased from

  8. Hydrogen gas sensing with networks of ultra-small palladium nanowires formed on filtration membranes.

    SciTech Connect (OSTI)

    Zeng, X. Q.; Latimer, M. L.; Xiao, Z. L.; Panuganti, S.; Welp, U.; Kwok, W. K.; Xu, T.

    2010-11-29

    Hydrogen sensors based on single Pd nanowires show promising results in speed, sensitivity, and ultralow power consumption. The utilization of single Pd nanowires, however, face challenges in nanofabrication, manipulation, and achieving ultrasmall transverse dimensions. We report on hydrogen sensors that take advantage of single palladium nanowires in high speed and sensitivity and that can be fabricated conveniently. The sensors are based on networks of ultrasmall (<10 nm) palladium nanowires deposited onto commercially available filtration membranes. We investigated the sensitivities and response times of these sensors as a function of the thickness of the nanowires and also compared them with a continuous reference film. The superior performance of the ultrasmall Pd nanowire network based sensors demonstrates the novelty of our fabrication approach, which can be directly applied to palladium alloy and other hydrogen sensing materials.

  9. 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; Zhang Jinxia; Liu Guocheng; Lin Hongyan

    2011-02-15

    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.

  10. Electro-Magnetic Earthquake Bursts and Critical Rupture of Peroxy Bond Networks in Rocks

    E-Print Network [OSTI]

    F. Freund; D. Sornette

    2006-05-07

    We propose a mechanism for the low frequency electromagnetic emissions and other electromagnetic phenomena which have been associated with earthquakes. The mechanism combines the critical earthquake concept and the concept of crust acting as a charging electric battery under increasing stress. The electric charges are released by activation of dormant charge carriers in the oxygen anion sublattice, called peroxy bonds or positive hole pairs (PHP), where a PHP represents an $O_3X/^{OO}\\backslash YO_3$ with $X,Y = Si^{4+}, Al^{3+}...$, i.e. an $O^-$ in a matrix of $O^{2-}$ of silicates. We propose that PHP are activated by plastic deformations during the slow cooperative build-up of stress and the increasingly correlated damage culminating in a large ``critical'' earthquake. Recent laboratory experiments indeed show that stressed rocks form electric batteries which can release their charge when a conducting path closes the equivalent electric circuit. We conjecture that the intermittent and erratic occurrences of EM signals are a consequence of the progressive build-up of the battery charges in the Earth crust and their erratic release when crack networks are percolating throughout the stressed rock volumes, providing a conductive pathway for the battery currents to discharge. EM signals are thus expected close to the rupture, either slightly before or after, that is, when percolation is most favored.

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

    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 on Delicious RankADVANCED MANUFACTURINGEnergy Bills andOrder 422.1, CONDUCT P - .EnergyHYDROGEN ENERGY H 2 Gridin the

  12. 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; Afonine, Pavel; Dauter, Miroslawa; Dauter, Zbigniew

    2010-12-01

    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 Ĺ{sup ?3}.

  13. Bioengineering and Coordination of Regulatory Networks and Intracellular Complexes to Maximize Hydrogen Production by Phototrophic Microorganisms

    SciTech Connect (OSTI)

    Tabita, F. Robert [The Ohio State University] [The Ohio State University

    2013-07-30

    In this study, the Principal Investigator, F.R. Tabita has teemed up with J. C. Liao from UCLA. This project's main goal is to manipulate regulatory networks in phototrophic bacteria to affect and maximize the production of large amounts of hydrogen gas under conditions where wild-type organisms are constrained by inherent regulatory mechanisms from allowing this to occur. Unrestrained production of hydrogen has been achieved and this will allow for the potential utilization of waste materials as a feed stock to support hydrogen production. By further understanding the means by which regulatory networks interact, this study will seek to maximize the ability of currently available “unrestrained” organisms to produce hydrogen. The organisms to be utilized in this study, phototrophic microorganisms, in particular nonsulfur purple (NSP) bacteria, catalyze many significant processes including the assimilation of carbon dioxide into organic carbon, nitrogen fixation, sulfur oxidation, aromatic acid degradation, and hydrogen oxidation/evolution. Moreover, due to their great metabolic versatility, such organisms highly regulate these processes in the cell and since virtually all such capabilities are dispensable, excellent experimental systems to study aspects of molecular control and biochemistry/physiology are available.

  14. 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.

    2005-05-10

    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.

  15. Redox-Linked Changes to the Hydrogen-Bonding Network of Ribonucleotide Reductase ?2

    E-Print Network [OSTI]

    Offenbacher, Adam R.

    Ribonucleotide reductase (RNR) catalyzes conversion of nucleoside diphosphates (NDPs) to 2?-deoxynucleotides, a critical step in DNA replication and repair in all organisms. Class-Ia RNRs, found in aerobic bacteria and all ...

  16. 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

    2012-10-19

    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.

  17. 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

  18. Understanding low-energy magnetic excitations and hydrogen bonding in VOHPO4 J. Cao,1 J. T. Haraldsen,2 S. Brown,1 J. L. Musfeldt,1 J. R. Thompson,2,3 S. Zvyagin,4 J. Krzystek,5 M.-H. Whangbo,6

    E-Print Network [OSTI]

    Cao, Jianming

    Understanding low-energy magnetic excitations and hydrogen bonding in VOHPO4· 1 2H2O J. Cao,1 J. T, and we identify the low-energy phonons that likely facilitate this coupling. The spin-gap values-temperature redshift of VuO and HuO related modes demonstrates enhanced low-temperature hydrogen bonding. The low

  19. Bonded semiconductor substrate

    DOE Patents [OSTI]

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

    2010-07-13

    Ge/Si and other nonsilicon film heterostructures are formed by hydrogen-induced exfoliation of the Ge film which is wafer bonded to a cheaper substrate, such as Si. A thin, single-crystal layer of Ge is transferred to Si substrate. The bond at the interface of the Ge/Si heterostructures is covalent to ensure good thermal contact, mechanical strength, and to enable the formation of an ohmic contact between the Si substrate and Ge layers. To accomplish this type of bond, hydrophobic wafer bonding is used, because as the invention demonstrates the hydrogen-surface-terminating species that facilitate van der Waals bonding evolves at temperatures above 600.degree. C. into covalent bonding in hydrophobically bound Ge/Si layer transferred systems.

  20. Supramolecular self-assembled network formation containing NBr halogen bonds in physisorbed overlayers

    E-Print Network [OSTI]

    Brewer, Adam Y.; Sacchi, Marco; Parker, Julia E.; Truscott, Chris L.; Jenkins, Steve; Clarke, Stuart M.

    2014-08-05

    the physicochemical properties of molecular solids4 via complementary interactions between the constituent mole- cules. Similar principles have been utilised in the design of two-dimensional (2D) physisorbed co-layers. Typically, hydro- gen bonding is the interaction... of the surface unit cell, relative to the much stronger adsorbate–adsorbate interactions.32,41 Therefore in the first set of calculations we have optimized the structure of the commensurate and non-commensurate co- layer without including the substrate...

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

    E-Print Network [OSTI]

    Yaghi, Omar M.

    (II) acetate hydrate (M ) Co, Ni, and Zn) with 1,3,5-benzenetricarboxylic (BTC) acid yields a material formulated as M3(BTC)2,12H2O. These compounds are isostructural as revealed by their XRPD patterns a tightly held 3-D network. Upon liberating 11 water ligands per formula unit a porous solid results, M3(BTC

  2. Engineering and Coordination of Regulatory Networks and Intracellular Complexes to Maximize Hydrogen Production by Phototrophic Microorganisms

    SciTech Connect (OSTI)

    James C. Liao

    2012-05-22

    This project is a collaboration with F. R. Tabita of Ohio State. Our major goal is to understand the factors and regulatory mechanisms that influence hydrogen production. The organisms to be utilized in this study, phototrophic microorganisms, in particular nonsulfur purple (NSP) bacteria, catalyze many significant processes including the assimilation of carbon dioxide into organic carbon, nitrogen fixation, sulfur oxidation, aromatic acid degradation, and hydrogen oxidation/evolution. Our part of the project was to develop a modeling technique to investigate the metabolic network in connection to hydrogen production and regulation. Organisms must balance the pathways that generate and consume reducing power in order to maintain redox homeostasis to achieve growth. Maintaining this homeostasis in the nonsulfur purple photosynthetic bacteria is a complex feat with many avenues that can lead to balance, as these organisms possess versatile metabolic capabilities including anoxygenic photosynthesis, aerobic or anaerobic respiration, and fermentation. Growth is achieved by using H{sub 2} as an electron donor and CO{sub 2} as a carbon source during photoautotrophic and chemoautotrophic growth, where CO{sub 2} is fixed via the Calvin-Benson-Bassham (CBB) cycle. Photoheterotrophic growth can also occur when alternative organic carbon compounds are utilized as both the carbon source and electron donor. Regardless of the growth mode, excess reducing equivalents generated as a result of oxidative processes, must be transferred to terminal electron acceptors, thus insuring that redox homeostasis is maintained in the cell. Possible terminal acceptors include O{sub 2}, CO{sub 2}, organic carbon, or various oxyanions. Cells possess regulatory mechanisms to balance the activity of the pathways which supply energy, such as photosynthesis, and those that consume energy, such as CO{sub 2} assimilation or N{sub 2} fixation. The major route for CO{sub 2} assimilation is the CBB reductive pentose phosphate pathway, whose key enzyme is ribulose 1,5-biphosphate carboxylase/oxygenase (RubisCO). In addition to providing virtually all cellular carbon during autotrophic metabolism, RubisCO-mediated CO{sub 2} assimilation is also very important for nonsulfur purple photosynthetic bacteria under photoheterotrophic growth conditions since CO{sub 2} becomes the major electron sink under these conditions. In this work, Ensemble Modeling (EM) was developed to examine the behavior of CBB-compromised RubisCO knockout mutant strains of the nonsulfur purple photosynthetic bacterium Rhodobacter sphaeroides. Mathematical models of metabolism can be a great aid in studying the effects of large perturbations to the system, such as the inactivation of RubisCO. Due to the complex and highly-interconnected nature of these networks, it is not a trivial process to understand what the effect of perturbations to the metabolic network will be, or vice versa, what enzymatic perturbations are necessary to yield a desired effect. Flux distribution is controlled by multiple enzymes in the network, often indirectly linked to the pathways of interest. Further, depending on the state of the cell and the environmental conditions, the effect of a perturbation may center around how it effects the carbon flow in the network, the balancing of cofactors, or both. Thus, it is desirable to develop mathematical models to describe, understand, and predict network behavior. Through the development of such models, one may gain the ability to generate a set of testable hypotheses for system behavior.

  3. Hydrogen-based electrochemical energy storage

    DOE Patents [OSTI]

    Simpson, Lin Jay

    2013-08-06

    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.

  4. A self-consistent MoD-WM/MM structural refinement method: characterization of hydrogen bonding in the orytricha nova G-1uar

    SciTech Connect (OSTI)

    Batista, Enrique R [Los Alamos National Laboratory; Newcomer, Micharel B [YALE UNIV; Raggin, Christina M [YALE UNIV; Gascon, Jose A [YALE UNIV; Loria, J Patrick [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    This paper generalizes the MoD-QM/MM hybrid method, developed for ab initio computations of protein electrostatic potentials [Gasc6n, l.A.; Leung, S.S.F.; Batista, E.R.; Batista, V.S. J. Chem. Theory Comput. 2006,2, 175-186], as a practical algorithm for structural refinement of extended systems. The computational protocol involves a space-domain decomposition scheme for the formal fragmentation of extended systems into smaller, partially overlapping, molecular domains and the iterative self-consistent energy minimization of the constituent domains by relaxation of their geometry and electronic structure. The method accounts for mutual polarization of the molecular domains, modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) environment according to QM/MM hybrid methods. The method is applied to the description of benchmark models systems that allow for direct comparisons with full QM calculations, and subsequently applied to the structural characterization of the DNA Oxytricha nova Guanine quadruplex (G4). The resulting MoD-QM/MM structural model of the DNA G4 is compared to recently reported highresolution X-ray diffraction and NMR models, and partially validated by direct comparisons between {sup 1}H NMR chemical shifts that are highly sensitive to hydrogen-bonding and stacking interactions and the corresponding theoretical values obtained at the density functional theory DFT QM/MM (BH&H/6-31 G*:Amber) level in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self consistent-field (SCF) calculation of NMR chemical shifts.

  5. Polyaniline nanowires-gold nanoparticles hybrid network based chemiresistive hydrogen sulfide sensor

    E-Print Network [OSTI]

    .1063/1.3070237 Hydrogen sulfide H2S is a toxic, corrosive, and inflam- mable gas produced in sewage, coal mines, oil, the nanofibrous film showed better sensing performance compared to thin film because of the increased surface area

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

    SciTech Connect (OSTI)

    Harwood, Caroline S

    2012-12-17

    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.

  7. Better Bonded Ethernet Load Balancing

    SciTech Connect (OSTI)

    Gabler, Jason

    2006-09-29

    When a High Performance Storage System's mover shuttles large amounts of data to storage over a single Ethernet device that single channel can rapidly become saturated. Using Linux Ethernet channel bonding to address this and similar situations was not, until now, a viable solution. The various modes in which channel bonding could be configured always offered some benefit but only under strict conditions or at a system resource cost that was greater than the benefit gained by using channel bonding. Newer bonding modes designed by various networking hardware companies, helpful in such networking scenarios, were already present in their own switches. However, Linux-based systems were unable to take advantage of those new modes as they had not yet been implemented in the Linux kernel bonding driver. So, except for basic fault tolerance, Linux channel bonding could not positively combine separate Ethernet devices to provide the necessary bandwidth.

  8. 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

    2011-05-31

    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.

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

    E-Print Network [OSTI]

    Kessler, Brian Maxwell

    2010-01-01

    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-

  10. Polymer formulations for gettering hydrogen

    DOE Patents [OSTI]

    Shepodd, T.J.; Whinnery, L.L.

    1998-11-17

    A novel composition is described 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. 1 fig.

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

    SciTech Connect (OSTI)

    Kim, Seongheun; Kim, Heejae; Choi, Jun-Ho; Cho, Minhaeng

    2014-09-28

    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.

  12. 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)

    2014-06-02

    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.

  13. Non-Destructive Inspection of Adhesive Bonds in Metal-Metal Joints...

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

    Inspection of Adhesive Bonds in Metal-Metal Joints Non-Destructive Inspection of Adhesive Bonds in Metal-Metal Joints 2009 DOE Hydrogen Program and Vehicle Technologies Program...

  14. Hydrogen Bond Shaping of Membrane Protein Structure

    E-Print Network [OSTI]

    Cao, Zheng

    2013-01-01

    Almost no signal for the hydroxyl proton was detectedfull deuteration at the hydroxyl group. Acetonitrile and

  15. 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

  16. Hydrogen Bond Shaping of Membrane Protein Structure

    E-Print Network [OSTI]

    Cao, Zheng

    2013-01-01

    Bowie JU (2011) Membrane protein folding: how important areRadford SE (2000) Protein folding mechanisms: new methodset al. (2003) Membrane protein folding: beyond the two stage

  17. Hydrogen Bond Shaping of Membrane Protein Structure

    E-Print Network [OSTI]

    Cao, Zheng

    2013-01-01

    domain from KvAP. J Mol Biol 403:591– 11. LiWang AC, Bax A (domain from KvAP. J Mol Biol 403:591– CHAPTER 2 SHIFTING

  18. Understanding mechanisms for C-H bond activation 

    E-Print Network [OSTI]

    Vastine, Benjamin Alan

    2009-05-15

    The results from density functional theory (DFT) studies into C–H bond activation, hydrogen transfer, and alkyne–to–vinylidene isomerization are presented in this work. The reaction mechanism for the reductive elimination ...

  19. Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation A. Michaelides, P. Hu, and A. Alavi

    E-Print Network [OSTI]

    Alavi, Ali

    .1063/1.3126682 The importance of hydrogen's potential-energy surface and the strength of the forming R ­ H bond in surface hydrogen is known experimentally to be much more reactive than surface hydrogen. We use density functional theory to identify low-energy pathways for the hydrogenation of methyl adsorbed on Ni 111 by surface

  20. 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.

    2011-01-01

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

  1. 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.

    2011-01-01

    2115 cm -1 and the positive ferrocyanide peak at 2038 cm -1cm -1 and the positive ferrocyanide peak at 2038 cm -1 (cm -1 and the positive ferrocyanide peak at 2038 cm -1 .

  2. Investing in Bonds 

    E-Print Network [OSTI]

    Johnson, Jason; Polk, Wade

    2002-08-12

    bonds Corporate bonds are generally the riskiest of all fixed-income securities because companies? even large, stable ones?are much more susceptible than govern- ments to economic problems, mis- management and competition. However, corporate bonds can...

  3. Strong H...F hydrogen bonds as synthons in polymeric quantum magnets: structural, magnetic, and theoretical characterization of [Cu(HF)(pyrazine)]SbF, [CuF(HF)(FH)(pyrazine)].(SbF), and [CuAg(HF)(pyrazine)](SbF).

    SciTech Connect (OSTI)

    Manson, J. L.; Schlueter, J. A.; Funk, K. A.; Southerland, H. I.; Twamley, B.; Lancaster, T.; Blundell, S. J.; Baker, P. J.; Pratt, F. L.; Singleton, J.; McDonald, R. D.; Goddard, P. A.; Sengupta, P.; Batista, C. D.; Ding, L.; Lee, C.; Whangbo, M.-H.; Franke, I.; Cox, S.; Baines, C.; Trail, D.; Eastern Washington Univ.; Univ. of Idaho; Oxford Univ.; Rutherford Appleton Lab.; LANL; Univ. of Southern California; North Carolina State Univ.; Paul Scherrer Inst.

    2009-01-01

    Three Cu{sup 2+}-containing coordination polymers were synthesized and characterized by experimental (X-ray diffraction, magnetic susceptibility, pulsed-field magnetization, heat capacity, and muon-spin relaxation) and electronic structure studies (quantum Monte Carlo simulations and density functional theory calculations). [Cu(HF{sub 2})(pyz){sub 2}]SbF{sub 6} (pyz = pyrazine) (1a), [Cu{sub 2}F(HF)(HF{sub 2})(pyz){sub 4}](SbF{sub 6}){sub 2} (1b), and [CuAg(H{sub 3}F{sub 4})(pyz){sub 5}](SbF{sub 6}){sub 2} (2) crystallize in either tetragonal or orthorhombic space groups; their structures consist of 2D square layers of [M(pyz){sub 2}]{sup n+} that are linked in the third dimension by either HF{sub 2}{sup -} (1a and 1b) or H{sub 3}F{sub 4}{sup -} (2). The resulting 3D frameworks contain charge-balancing SbF{sub 6}{sup -} anions in every void. Compound 1b is a defective polymorph of 1a, with the difference being that 50% of the HF{sub 2}{sup -} links are broken in the former, which leads to a cooperative Jahn-Teller distortion and d{sub x{sup 2}-y{sup 2}} orbital ordering. Magnetic data for 1a and 1b reveal broad maxima in x at 12.5 and 2.6 K and long-range magnetic order below 4.3 and 1.7 K, respectively, while 2 displays negligible spin interactions owing to long and disrupted superexchange pathways. The isothermal magnetization, M(B), for 1a and 1b measured at 0.5 K reveals contrasting behaviors: 1a exhibits a concave shape as B increases to a saturation field, B{sub c}, of 37.6 T, whereas 1b presents an unusual two-step saturation in which M(B) is convex until it reaches a step near 10.8 T and then becomes concave until saturation is reached at 15.8 T. The step occurs at two-thirds of M{sub sat}, suggesting the presence of a ferrimagnetic structure. Compound 2 shows unusual hysteresis in M(B) at low temperature, although x vs T does not reveal the presence of a magnetic phase transition. Quantum Monte Carlo simulations based on an anisotropic cubic lattice were applied to the magnetic data of 1a to afford g = 2.14, J = ?13.4 K (Cu-pyz-Cu), and J = ?0.20 K (Cu?F {hor_ellipsis} H {hor_ellipsis} F?Cu), while x vs T for 1b could be well reproduced by a spin-1/2 Heisenberg uniform chain model for g = 2.127(1), J{sub 1} = ?3.81(1), and zJ{sub 2} = ?0.48(1) K, where J{sub 1} and J{sub 2} are the intra- and interchain exchange couplings, respectively, which considers the number of magnetic nearest-neighbors (z). The M(B) data for 1b could not be satisfactorily explained by the chain model, suggesting a more complex magnetic structure in the ordered state and the need for additional terms in the spin Hamiltonian. The observed variation in magnetic behaviors is driven by differences in the H {hor_ellipsis} F hydrogen-bonding motifs.

  4. Hydrogen sensor

    DOE Patents [OSTI]

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

    2010-11-23

    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. Slow dynamics in a model of the cellulose network

    E-Print Network [OSTI]

    O. V. Manyuhina; A. Fasolino; M. I. Katsnelson

    2007-06-07

    We present numerical simulations of a model of cellulose consisting of long stiff rods, representing cellulose microfibrils, connected by stretchable crosslinks, representing xyloglucan molecules, hydrogen bonded to the microfibrils. Within a broad range of temperature the competing interactions in the resulting network give rise to a slow glassy dynamics. In particular, the structural relaxation described by orientational correlation functions shows a logarithmic time dependence. The glassy dynamics is found to be due to the frustration introduced by the network of xyloglucan molecules. Weakening of interactions between rod and xyloglucan molecules results in a more marked reorientation of cellulose microfibrils, suggesting a possible mechanism to modify the dynamics of the plant cell wall.

  6. Stoichiometric Valence and Structural Valence--Two Different Sides of the Same Coin: "Bonding Power"

    E-Print Network [OSTI]

    Wang, Xiqu

    concept is one of the cornerstones of chemistry. Valence,[1] that is, the bonding power of atoms,[2 affects the structure and stability of compounds. Therefore, knowledge of atomic bonding power is not only is equivalent to three moles of hydrogen. The property of an atom to compensate the bonding power of an equiva

  7. 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.

    1986-01-01

    CI(CO)(PHs)z by Hz addition yields two isomeric products. The possible pathways of approach for the Hz upon the Rh complex were studied and analyzed. The results of the study showed that the controlling factor governing the most feasible approach... for the activation of hydrogen by RhC1(PHs)s. " The purpose of his study was not to discuss the path of reaction, but to sort out the factors accounting for its feasibility. He felt the activation of the hydrogen could be due to two influences: (1) the transfer...

  8. Trending: Metal Oxo Bonds

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

    Trending: Metal Oxo Bonds Trending: Metal Oxo Bonds Print Wednesday, 29 May 2013 00:00 Metal oxides are important for scientific and technical applications in a variety of...

  9. Essays on corporate bonds

    E-Print Network [OSTI]

    Bao, Jack (Jack C.)

    2009-01-01

    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 ...

  10. Florida Hydrogen Initiative

    SciTech Connect (OSTI)

    Block, David L

    2013-06-30

    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

  11. Polymer formulations for gettering hydrogen

    DOE Patents [OSTI]

    Shepodd, Timothy J. (330 Thrasher Ave., Livermore, CA 94550); Even, Jr., William R. (4254 Drake Way, Livermore, CA 94550)

    2000-01-01

    A novel method for preparing a hydrogenation composition comprising organic polymer molecules having carbon--carbon double bonds, for removing hydrogen from the atmosphere within enclosed spaces and particularly from atmospheres within enclosed spaces that contain air, water vapor, oxygen, carbon dioxide or ammonia. The organic polymers molecules containing carbon--carbon double bonds throughout their structures, preferably polybutadiene, polyisoprene and derivatives thereof, intimately mixed with an insoluble noble metal catalyst composition. High molecular weight polymers may be added to the organic polymer/catalyst mixture in order to improve their high temperature performance. The hydrogenation composition is prepared by dispersing the polymers in a suitable solvent, forming thereby a solution suspension, flash-freezing droplets of the solution in a liquid cryogen, freeze-drying the frozen droplets to remove frozen solvent incorporated in the droplets, and recovering the dried powder thus formed.

  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)

    2008-06-24

    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. HAAD: A Quick Algorithm for Accurate Prediction of Hydrogen Atoms in Protein Structures

    E-Print Network [OSTI]

    Li, Yunqi; Roy, Ambrish; Zhang, Yang

    2009-08-20

    Hydrogen constitutes nearly half of all atoms in proteins and their positions are essential for analyzing hydrogen-bonding interactions and refining atomic-level structures. However, most protein structures determined by experiments or computer...

  14. 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.

  15. 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

  16. Hydrogen Analysis

    Office of Energy Efficiency and Renewable Energy (EERE)

    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 systems analysis in DOE Hydrogen Program.

  17. Hydrogen Production

    SciTech Connect (OSTI)

    2014-09-01

    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 produce hydrogen. It includes an overview of research goals as well as “quick facts” about hydrogen energy resources and production technologies.

  18. 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

  19. Hydrogenation apparatus

    DOE Patents [OSTI]

    Friedman, J.; Oberg, C. L.; Russell, L. H.

    1981-06-23

    Hydrogenation reaction apparatus is described comprising a housing having walls which define a reaction zone and conduits for introducing streams of hydrogen and oxygen into the reaction zone, the oxygen being introduced into a central portion of the hydrogen stream to maintain a boundary layer of hydrogen along the walls of the reaction zone. A portion of the hydrogen and all of the oxygen react to produce a heated gas stream having a temperature within the range of from 1,100 to 1,900 C, while the boundary layer of hydrogen maintains the wall temperature at a substantially lower temperature. The heated gas stream is introduced into a hydrogenation reaction zone and provides the source of heat and hydrogen for a hydrogenation reaction. There also is provided means for quenching the products of the hydrogenation reaction. The present invention is particularly suitable for the hydrogenation of low-value solid carbonaceous materials to provide high yields of more valuable liquid and gaseous products. 2 figs.

  20. 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

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

    SciTech Connect (OSTI)

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

    2014-08-14

    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.

  2. 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

    2008-01-01

    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.

  3. Low Temperature Material Bonding Technique

    DOE Patents [OSTI]

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

    2000-10-10

    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. Low temperature material bonding technique

    DOE Patents [OSTI]

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

    2002-02-12

    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.

  5. Qualified Energy Conservation Bonds

    Broader source: Energy.gov [DOE]

    Provides an in-depth description of qualified energy conservation bonds, including process and mechanics, case studies, utilization trends, barriers, and regulatory and legal issues. Author: Energy Programs Consortium

  6. Characterization of anodic bonding

    E-Print Network [OSTI]

    Tudryn, Carissa Debra, 1978-

    2004-01-01

    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 ...

  7. Bonding aerogels with polyurethanes

    SciTech Connect (OSTI)

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

    1989-11-01

    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.

  8. Alkane Contamination Effects on PFPE Lubricant Bonding to a-CHx Overcoats

    E-Print Network [OSTI]

    Gellman, Andrew J.

    Alkane Contamination Effects on PFPE Lubricant Bonding to a-CHx Overcoats Ryan Z. Lei and Andrew J contamination on the bonding of perfluoropolyalkyl ether (PFPE) lubricants to amorphous hydrogenated carbon (a, respectively, of the common disk lubricant Fomblin Zdol. Temperature-programmed desorption experiments were

  9. ARTIFICIAL NEURAL NETWORKS IN PROTEIN

    E-Print Network [OSTI]

    . It is possible that the more ideal solution to protein secondary structure prediction is an advanced ensemble, -sheets, and random coils as a result of hydrogen bonds (secondary structure). These secondary structures

  10. The Science and Economics of Photoelectrochemical Hydrogen Production

    E-Print Network [OSTI]

    THE RESNICK SUSTAINABILITY INSTITUTE AT CALTECH RESNICK.CALTECH.EDU Solar energy has the capacity to replace sunlight and water into hydrogen and oxygen, effectively storing solar energy in molecular hydrogen bonds the design, fabrication and characterization of an integrated solar water splitting device and the techno

  11. Network analysis of proton transfer in liquid water

    SciTech Connect (OSTI)

    Shevchuk, Roman; Rao, Francesco; Agmon, Noam

    2014-06-28

    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.

  12. Hydrogen local vibrational modes in semiconductors

    SciTech Connect (OSTI)

    McCluskey, M D

    1997-06-01

    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.

  13. 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

  14. Network

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeatMaRIEdioxide capture CSNationalNational UserNaval TheNetwork

  15. Detection of Hydrogen Spillover in Palladium-Modified Activated Carbon Fibers During Hydrogen Adsorption

    SciTech Connect (OSTI)

    Contescu, Cristian I; Brown, Craig; Liu, Yun; Bhat, Vinay V; Gallego, Nidia C

    2009-01-01

    Palladium-modified activated carbon fibers (Pd-ACF) are being evaluated for adsorptive hydrogen storage at near-ambient conditions because of their enhanced hydrogen uptake in comparison to Pd-free activated carbon fibers (ACF). The net uptake enhancement (at room temperature and 20 bar) is in excess of the amount corresponding to formation of Pd hydride, and is usually attributed to hydrogen spillover. In this paper, inelastic neutron scattering was used to demonstrate the formation of new C-H bonds in Pd-containing activated carbon fibers after exposure to hydrogen at 20 oC and 1.6 MPa, at the expense of physisorbed H2. This finding is a post-factum proof of the atomic nature of H species formed in presence of a Pd catalyst, and of their subsequent spillover and binding to the carbon support. Chemisorption of hydrogen may explain the reduction in hydrogen uptake from first to second adsorption cycle.

  16. 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

  17. Hydrogen Pipeline Working Group Workshop: Code for Hydrogen Pipelines...

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

    Working Group Workshop: Code for Hydrogen Pipelines Hydrogen Pipeline Working Group Workshop: Code for Hydrogen Pipelines Code for Hydrogen Piping and Pipelines. B31 Hydrogen...

  18. Qualifying Energy Conservation Bonds 

    E-Print Network [OSTI]

    Briggs, J.

    2013-01-01

    Bonds (QECB’s) CATEE Conference December 18, 2013 ESL-KT-13-12-39 CATEE 2013: Clean Air Through Energy Efficiency Conference, San Antonio, Texas Dec. 16-18 • Originally authorized by the Energy Improvement & Extension Act of 2008 • American Recovery... ) of the interest cost associated with the transaction • Typical effective interest rates anywhere from 0%-2% depending on credit strength • Bond issuance or private placement is acceptable 2 What are QECB’s ESL-KT-13-12-39 CATEE 2013: Clean Air Through Energy...

  19. Hydrogen program overview

    SciTech Connect (OSTI)

    Gronich, S.

    1997-12-31

    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.

  20. Donor Newsletter June 2008 Issue 4 Collaboration powers hydrogen

    E-Print Network [OSTI]

    Birmingham, University of

    Donor Newsletter June 2008 Issue 4 Collaboration powers hydrogen and fuel cell research The Difference How your gifts have helped... There is already demonstrable evidence of Birmingham's hydrogen the first of a new network of hydrogen gas fuelling stations, attracting national and international interest

  1. 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

  2. Storing Hydrogen

    SciTech Connect (OSTI)

    Kim, Hyun Jeong; Karkamkar, Abhijeet J.; Autrey, Thomas; Chupas, Peter; Proffen, Thomas E.

    2010-05-31

    Researchers have been studying mesoporous materials for almost two decades with a view to using them as hosts for small molecules and scaffolds for molding organic compounds into new hybrid materials and nanoparticles. Their use as potential storage systems for large quantities of hydrogen has also been mooted. Such systems that might hold large quantities of hydrogen safely and in a very compact volume would have enormous potential for powering fuel cell vehicles, for instance. A sponge-like form of silicon dioxide, the stuff of sand particles and computer chips, can soak up and store other compounds including hydrogen. Studies carried out at the XOR/BESSRC 11-ID-B beamline at the APS have revealed that the nanoscopic properties of the hydrogenrich compound ammonia borane help it store hydrogen more efficiently than usual. The material may have potential for addressing the storage issues associated with a future hydrogen economy. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  3. CAN HYDROGEN WIN?: EXPLORING SCENARIOS FOR HYDROGEN

    E-Print Network [OSTI]

    CAN HYDROGEN WIN?: EXPLORING SCENARIOS FOR HYDROGEN FUELLED VEHICLES by Katherine Aminta Muncaster of Research Project: Can Hydrogen Win?: Exploring Scenarios for Hydrogen Fuelled Vehicles Report No.: 459 explored the conditions under which hydrogen might succeed in Canada's transportation sector in a carbon

  4. Hydrogen Transition Infrastructure Analysis

    SciTech Connect (OSTI)

    Melendez, M.; Milbrandt, A.

    2005-05-01

    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.

  5. Photochemical tissue bonding

    DOE Patents [OSTI]

    Redmond, Robert W. (Brookline, MA); Kochevar, Irene E. (Charlestown, MA)

    2012-01-10

    Photochemical tissue bonding methods include the application of a photosensitizer to a tissue and/or tissue graft, followed by irradiation with electromagnetic energy to produce a tissue seal. The methods are useful for tissue adhesion, such as in wound closure, tissue grafting, skin grafting, musculoskeletal tissue repair, ligament or tendon repair and corneal repair.

  6. 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)

    2003-01-01

    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.

  7. Hydrogen Production

    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 on Delicious Rank EERE:FinancingPetroleum12,ExecutiveFinancingR Walls -Hydro-Pac Inc.,1 DOE HydrogenProduction Hydrogen is

  8. 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

  9. 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

  10. Overview of interstate hydrogen pipeline systems.

    SciTech Connect (OSTI)

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

    2008-02-01

    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

  11. Hydrogen Fuel Cell Vehicles

    E-Print Network [OSTI]

    Delucchi, Mark

    1992-01-01

    Experience with the German Hydrogen Fuel Project," HydrogenHydrogen Fuel Cell Vehicles UCD-ITS-RR-92-14 September bycost than both. Solar-hydrogen fuel- cell vehicles would be

  12. 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.

  13. The Hype About Hydrogen

    E-Print Network [OSTI]

    Mirza, Umar Karim

    2006-01-01

    another promising solution for hydrogen storage. However,storage and delivery, and there are safety issues as well with hydrogen

  14. Temperature dependent deuterium quadrupole coupling constants of short hydrogen bonds

    E-Print Network [OSTI]

    Barsegov, Valeri

    dependences by density functional methods, as long as proper attention is paid to intermolecular effects will disappear, and there will be a single energy minimum, in the center. Thus, was born the idea thermal ellipsoids, which could in principle be consistent either with a single, highly anisotropic single

  15. A Computational Study of Hydrogen-bonded Molecular Crystals 

    E-Print Network [OSTI]

    Walker, Martin

    The current climate in research has focused on the rational design of new materials with desirable characteristics. The demand for their full characterisation has in turn placed a new importance on structural chemistry, ...

  16. 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...

  17. Modeling Low-Barrier Hydrogen Bonds and Solution Effects

    E-Print Network [OSTI]

    Theel, Kelly

    2013-01-01

    2.3.5 Inelastic neutron scattering . . . . . . . . . . . .neutron scattering . . . . . . . . . . . . . . . . . . . 2.3Inelastic Neutron Scattering spectra of ions 1a and

  18. A Surprising Path for Proton Transfer Without Hydrogen Bonds

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

    nucleobases. 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...

  19. Neutron Compton Scattering as a Probe of Hydrogen Bonded (and...

    Office of Scientific and Technical Information (OSTI)

    where most of the water in the cell is confined to distances on that order, and for fuel cell development using Nafion like materials, where the conduction mechanism is...

  20. TRANSITION METAL ACTIVATION AND FUNCTIONALIZATION OF CARBON-HYDROGEN BONDS

    E-Print Network [OSTI]

    Jones, William D.

    . The success includes not only several new nickel, palladium, and platinum based metal systems of the type [M vs. dissociation vs. migration down the alkyl chain. By using deuterium labeling, we have been able

  1. A Mathematical Theory for Vibrational Levels Associated with Hydrogen Bonds

    E-Print Network [OSTI]

    of the nuclear variables near a local minimum. In this paper and in a future one [4], we propose an alternative propose an alternative to the usual time­independent Born­Oppenheimer ap- proximation that is specifically, the electron energy level surface is also assumed to behave asymptotically like a quadratic function

  2. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach HomeA Better Anode Design to Improve Lithium-Ion Batteries PrintA New SolarA PresentFilm Alloys - EnergyA

  3. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach HomeA Better Anode Design to Improve Lithium-Ion Batteries PrintA New SolarA PresentFilm Alloys -

  4. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach HomeA Better Anode Design to Improve Lithium-Ion Batteries PrintA New SolarA PresentFilm Alloys -A

  5. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach HomeA Better Anode Design to Improve Lithium-Ion Batteries PrintA New SolarA PresentFilm Alloys -AA

  6. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.TheoryTuesday, August 10, 20102016 News BelowAsked toUSC-Aiken,A NewAA Surprising

  7. Hydrogen-bond Specific Materials Modification in Group IV Semiconductors

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenry Bellamy, Ph.D.Food DrivevehĂ­culosStudents build

  8. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformation CurrentHenryInhibitingInteractive JobsEngagementInternships

  9. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJesseworkSURVEY

  10. 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.

    2014-01-18

    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.

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

    DOE Patents [OSTI]

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

    1990-08-28

    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.

  12. 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)

    1990-01-01

    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.

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

    DOE Patents [OSTI]

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

    1991-10-15

    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.

  14. 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)

    1991-01-01

    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.

  15. Hydrogen Cryomagnetics

    E-Print Network [OSTI]

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

    2014-01-01

    induction of 2-3 Tesla made from MgB2 superconductors indirectly cooled by LH2, besides the energy efficiency, the new technique generates a homogeneous heat distribution within the metal, so that any local overheating is avoided. As an aside... SMES device in combination with Vanadium Redox-flow Batteries as a generation reserve to regulate variations of power generation demand [25]. The use of liquid hydrogen is capable of enabling the superconducting industry as it is facing resource...

  16. Electronic stress tensor analysis of hydrogenated palladium clusters

    E-Print Network [OSTI]

    Ichikawa, Kazuhide; Szarek, Pawel; Zhou, Chenggang; Cheng, Hansong; Tachibana, Akitomo

    2011-01-01

    We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that our bond orders can classify the different types of chemical bonds in those clusters. In particular, we discuss Pd-H bonds associated with the H atoms with high coordination numbers and the difference of H-H bonds in the different Pd clusters from viewpoint of the electronic stress tensor. The notion of "pseudo-spindle structure" is proposed as the region between two atoms where the largest eigenvalue of the electronic stress tensor is negative and corresponding eigenvectors forming a pattern which connects them.

  17. Advanced Hydrogen Turbine Development

    SciTech Connect (OSTI)

    Joesph Fadok

    2008-01-01

    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

  18. The Hydriding Kinetics of Organic Hydrogen Getters

    SciTech Connect (OSTI)

    Powell, G. L.

    2002-02-11

    The aging of hermetically sealed systems is often accompanied by the gradual production of hydrogen gas that is a result of the decay of environmental gases and the degradation of organic materials. In particular, the oxygen, water, hydrogen ''equilibrium'' is affected by the removal of oxygen due the oxidation of metals and organic materials. This shift of the above ''equilibrium'' towards the formation of hydrogen gas, particularly in crevices, may eventually reach an explosive level of hydrogen gas or degrade metals by hydriding them. The latter process is generally delayed until the oxidizing species are significantly reduced. Organic hydrogen getters introduced by Allied Signal Aerospace Company, Kansas City Division have proven to be a very effective means of preventing hydrogen gas accumulation in sealed containers. These getters are relatively unaffected by air and environmental gases. They can be packaged in a variety of ways to fit particular needs such as porous pellets, fine or coarse [gravel] powder, or loaded into silicone rubber. The hydrogen gettering reactions are extremely irreversible since the hydrogen gas is converted into an organic hydrocarbon. These getters are based on the palladium-catalyzed hydrogenation of triple bonds to double and then single bonds in aromatic aryl compounds. DEB (1,4 bis (phenyl ethynyl) benzene) typically mixed with 25% by weight carbon with palladium (1% by weight of carbon) is one of the newest and best of these organic hydrogen getters. The reaction mechanisms are complex involving solid state reaction with a heterogeneous catalyst leading to the many intermediates, including mixed alkyl and aryl hydrocarbons with the possibilities of many isomers. The reaction kinetics mechanisms are also strongly influenced by the form in which they are packaged. For example, the hydriding rates for pellets and gravel have a strong dependence on reaction extent (i.e., DEB reduction) and a kinetic order in pressure of 0.76. Silicone rubber based DEB getters hydride at a much lower rate, have little dependence on reaction extent, have a higher kinetic order in pressure (0.87), and have a lower activation energy. The kinetics of the reaction as a function of hydrogen pressure, stoichiometry, and temperature for hydrogen and deuterium near ambient temperature (0 to 75 C) for pressures near or below 100 Pa over a wide range (in some cases, the complete) hydrogenation range are presented along with multi-dimensional rate models.

  19. Hydrogen Sensor Testing, Hydrogen Technologies (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2008-11-01

    Factsheet describing the hydrogen sensor testing laboratory at the National Renewable Energy Laboratory.

  20. Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects

    SciTech Connect (OSTI)

    Bickmore, Barry R.; Rosso, Kevin M.; Tadanier, Christopher J.; Bylaska, Eric J.; Doud, Darrin

    2006-08-15

    In a previous contribution, we outlined a method for predicting (hydr)oxy-acid and oxide surface acidity constants based on three main factors: bond valence, Me?O bond ionicity, and molecular shape. Here electrostatics calculations and ab initio molecular dynamics simulations are used to qualitatively show that Me?O bond ionicity controls the extent to which the electrostatic work of proton removal departs from ideality, bond valence controls the extent of solvation of individual functional groups, and bond valence and molecular shape controls local dielectric response. These results are consistent with our model of acidity, but completely at odds with other methods of predicting acidity constants for use in multisite complexation models. In particular, our ab initio molecular dynamics simulations of solvated monomers clearly indicate that hydrogen bonding between (hydr)oxo-groups and water molecules adjusts to obey the valence sum rule, rather than maintaining a fixed valence based on the coordination of the oxygen atom as predicted by the standard MUSIC model.

  1. Low temperature reactive bonding

    DOE Patents [OSTI]

    Makowiecki, D.M.; Bionta, R.M.

    1995-01-17

    The joining technique is disclosed that requires no external heat source and generates very little heat during joining. It involves the reaction of thin multilayered films deposited on faying surfaces to create a stable compound that functions as an intermediate or braze material in order to create a high strength bond. While high temperatures are reached in the reaction of the multilayer film, very little heat is generated because the films are very thin. It is essentially a room temperature joining process. 5 figures.

  2. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust,Field-effectWorking With U.S.WeekProducts >TransportationEHSSTrending: Metal Oxo Bonds

  3. DOE Hydrogen and Fuel Cells Program Record 11007: Hydrogen Threshold...

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

    DOE Hydrogen and Fuel Cells Program Record 11007: Hydrogen Threshold Cost Calculation DOE Hydrogen and Fuel Cells Program Record 11007: Hydrogen Threshold Cost Calculation The...

  4. CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties...

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

    CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties and Behavior CNG, Hydrogen, CNG-Hydrogen Blends - Critical Fuel Properties and Behavior Presentation given by Jay...

  5. 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...

  6. 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...

  7. 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 &...

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

    E-Print Network [OSTI]

    Irwin, Melissa D.

    2012-05-31

    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...

  9. Hydrogen Liquefaction

    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 on Delicious Rank EERE:FinancingPetroleum12,ExecutiveFinancingR Walls -Hydro-Pac Inc., AEquipmentpDepartmentHydrogen: Over

  10. 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...

  11. Process for manufacture of thick film hydrogen sensors

    DOE Patents [OSTI]

    Perdieu, Louisa H. (Overland Park, KS)

    2000-09-09

    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.

  12. Mechanochemical hydrogenation of coal

    DOE Patents [OSTI]

    Yang, Ralph T. (Tonawanda, NY); Smol, Robert (East Patchogue, NY); Farber, Gerald (Elmont, NY); Naphtali, Leonard M. (Washington, DC)

    1981-01-01

    Hydrogenation of coal is improved through the use of a mechanical force to reduce the size of the particulate coal simultaneously with the introduction of gaseous hydrogen, or other hydrogen donor composition. Such hydrogen in the presence of elemental tin during this one-step size reduction-hydrogenation further improves the yield of the liquid hydrocarbon product.

  13. Vacuum fusion bonding of glass plates

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA); Davidson, James C. (Livermore, CA); Balch, Joseph W. (Livermore, CA)

    2001-01-01

    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.

  14. Vacuum fusion bonding of glass plates

    DOE Patents [OSTI]

    Swierkowski, Steve P. (Livermore, CA); Davidson, James C. (Livermore, CA); Balch, Joseph W. (Livermore, CA)

    2000-01-01

    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.

  15. Significant Quantum Effects in Hydrogen Activation

    SciTech Connect (OSTI)

    Kyriakou, Georgios; Davidson, Erlend R.; Peng, Guowen; Roling, Luke T.; Singh, Suyash; Boucher, Matthew B.; Marcinkowski, Matthew D.; Mavrikakis, Manos; Michaelides, Angelos; Sykes, E. Charles H.

    2014-05-27

    Dissociation of molecular hydrogen is an important step in a wide variety of chemical, biological, and physical processes. Due to the light mass of hydrogen, it is recognized that quantum effects are often important to its reactivity. However, understanding how quantum effects impact the reactivity of hydrogen is still in its infancy. Here, we examine this issue using a well-defined Pd/Cu(111) alloy that allows the activation of hydrogen and deuterium molecules to be examined at individual Pd atom surface sites over a wide range of temperatures. Experiments comparing the uptake of hydrogen and deuterium as a function of temperature reveal completely different behavior of the two species. The rate of hydrogen activation increases at lower sample temperature, whereas deuterium activation slows as the temperature is lowered. Density functional theory simulations in which quantum nuclear effects are accounted for reveal that tunneling through the dissociation barrier is prevalent for H2 up to 190 K and for D2 up to 140 K. Kinetic Monte Carlo simulations indicate that the effective barrier to H2 dissociation is so low that hydrogen uptake on the surface is limited merely by thermodynamics, whereas the D2 dissociation process is controlled by kinetics. These data illustrate the complexity and inherent quantum nature of this ubiquitous and seemingly simple chemical process. Examining these effects in other systems with a similar range of approaches may uncover temperature regimes where quantum effects can be harnessed, yielding greater control of bond-breaking processes at surfaces and uncovering useful chemistries such as selective bond activation or isotope separation.

  16. Liquid Hydrogen Bubble Chambers

    E-Print Network [OSTI]

    Alvarez, Luis W.

    1956-01-01

    t No. W - 7 4 0 5 -eng-48 ,LIQUID HYDROGEN EUSBLE CHA,MBEEZSand 3erkeley to iind if liquid hydrogen could be used as thethat supezheated 'liquid hydrogen could be made to boil

  17. Hydrogen Fuel Cell Vehicles

    E-Print Network [OSTI]

    Delucchi, Mark

    1992-01-01

    1096 (1990). S. Furuhama, "Hydrogen Engine Systems for LandGelse, "The Mercedes-Benz Hydrogen Engine for Application inI do assume that the hydrogen engines would run ultra lean,

  18. 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?”

  19. Hydrogen and Infrastructure Costs

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

    FUEL CELL TECHNOLOGIES PROGRAM Hydrogen and Infrastructure Costs Hydrogen Infrastructure Market Readiness Workshop Washington D.C. February 17, 2011 Fred Joseck U.S. Department of...

  20. Hydrogen Storage Challenges

    Broader source: Energy.gov [DOE]

    For transportation, the overarching technical challenge for hydrogen storage is how to store the amount of hydrogen required for a conventional driving range (>300 miles) within the vehicular...

  1. Hydrogen Safety Panel

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

    or otherwise restricted information. Project ID: scs07weiner PNNL-SA-65397 2 IEA HIA Task 19 Working Group Hydrogen Safety Training Props Hydrogen Safety Panel Incident...

  2. Why Hydrogen? Hydrogen from Diverse Domestic Resources

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

    from Diverse Domestic Resources Hydrogen from Diverse Domestic Resources Distributed Generation Transportation HIGH EFFICIENCY HIGH EFFICIENCY & RELIABILITY & RELIABILITY ZERONEAR...

  3. Bond Energy Sums in Benzene, Cyclohexatriene and Cyclohexane Prove Resonance Unnecessary

    E-Print Network [OSTI]

    Raji Heyrovska

    2008-07-27

    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.

  4. Improved Hydrogen Gas Getters for TRU Waste -- Final Report

    SciTech Connect (OSTI)

    Mark Stone; Michael Benson; Christopher Orme; Thomas Luther; Eric Peterson

    2005-09-01

    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.

  5. Final Report: Metal Perhydrides for Hydrogen Storage

    SciTech Connect (OSTI)

    Hwang, J-Y.; Shi, S.; Hackney, S.; Swenson, D.; Hu, Y.

    2011-07-26

    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

  6. Hydrogen desorption from hydrogen fluoride and remote hydrogen plasma cleaned silicon carbide (0001) surfaces

    SciTech Connect (OSTI)

    King, Sean W. Tanaka, Satoru; Davis, Robert F.; Nemanich, Robert J.

    2015-09-15

    Due to the extreme chemical inertness of silicon carbide (SiC), in-situ thermal desorption is commonly utilized as a means to remove surface contamination prior to initiating critical semiconductor processing steps such as epitaxy, gate dielectric formation, and contact metallization. In-situ thermal desorption and silicon sublimation has also recently become a popular method for epitaxial growth of mono and few layer graphene. Accordingly, numerous thermal desorption experiments of various processed silicon carbide surfaces have been performed, but have ignored the presence of hydrogen, which is ubiquitous throughout semiconductor processing. In this regard, the authors have performed a combined temperature programmed desorption (TPD) and x-ray photoelectron spectroscopy (XPS) investigation of the desorption of molecular hydrogen (H{sub 2}) and various other oxygen, carbon, and fluorine related species from ex-situ aqueous hydrogen fluoride (HF) and in-situ remote hydrogen plasma cleaned 6H-SiC (0001) surfaces. Using XPS, the authors observed that temperatures on the order of 700–1000?°C are needed to fully desorb C-H, C-O and Si-O species from these surfaces. However, using TPD, the authors observed H{sub 2} desorption at both lower temperatures (200–550?°C) as well as higher temperatures (>700?°C). The low temperature H{sub 2} desorption was deconvoluted into multiple desorption states that, based on similarities to H{sub 2} desorption from Si (111), were attributed to silicon mono, di, and trihydride surface species as well as hydrogen trapped by subsurface defects, steps, or dopants. The higher temperature H{sub 2} desorption was similarly attributed to H{sub 2} evolved from surface O-H groups at ?750?°C as well as the liberation of H{sub 2} during Si-O desorption at temperatures >800?°C. These results indicate that while ex-situ aqueous HF processed 6H-SiC (0001) surfaces annealed at <700?°C remain terminated by some surface C–O and Si–O bonding, they may still exhibit significant chemical reactivity due to the creation of surface dangling bonds resulting from H{sub 2} desorption from previously undetected silicon hydride and surface hydroxide species.

  7. A technique to study the lattice location of hydrogen atoms in silicon by channeling elastic recoil detection analysis

    SciTech Connect (OSTI)

    Shao Lin; Wang Yongqiang; Lee, J.K.; Nastasi, M.; Thompson, Phillip E.; Theodore, N. David; Mayer, J.W. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Code 6812, Naval Research Laboratory, Washington, DC 20375-5347 (United States); Advanced Products Research and Development Laboratory, Freescale Semiconductor Incorporated, 2100 East Elliot Road, Tempe, Arizona 85284 (United States); Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona 85287 (United States)

    2005-09-26

    By combining elastic recoil detection analysis with the channeling technique, energy analysis of forward-scattered {sup 1}H permits determination of the {sup 1}H lattice location. We have used this technique to study the lattice location of hydrogen in a crystalline Si containing a buried boron-doped layer. We showed that hydrogen atoms are trapped at the boron-doped Si layer after hydrogenation and that the majority of the trapped hydrogen atoms are located near bond-center sites.

  8. 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 Most important insight from STEPS research: A portfolio approach combining efficiency, alt fuels;Cluster Strategy => GOOD FUELING CONVENIENCE W/ SPARSE EARLY NETWORK (

  9. 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

  10. Safetygram #9- Liquid Hydrogen

    Office of Energy Efficiency and Renewable Energy (EERE)

    Hydrogen is colorless as a liquid. Its vapors are colorless, odorless, tasteless, and highly flammable.

  11. Hydrogen delivery technology roadmap

    SciTech Connect (OSTI)

    None, None

    2005-11-15

    Document describing plan for research into and development of hydrogen delivery technology for transportation applications.

  12. Hydrogen catalysis and scavenging action of Pd-POSS nanoparticles

    SciTech Connect (OSTI)

    Maiti, A; Gee, R H; Maxwell, R; Saab, A

    2007-02-01

    Prompted by the need for a self-supported, chemically stable, and functionally flexible catalytic nanoparticle system, we explore a system involving Pd clusters coated with a monolayer of polyhedral oligomeric silsesquioxane (POSS) cages. With an initial theoretical focus on hydrogen catalysis and sequestration in the Pd-POSS system, we report Density Functional Theory (DFT) results on POSS binding energies to the Pd(110) surface, hydrogen storing ability of POSS, and possible pathways of hydrogen radicals from the catalyst surface to unsaturated bonds away from the surface.

  13. Composition for absorbing hydrogen

    DOE Patents [OSTI]

    Heung, L.K.; Wicks, G.G.; Enz, G.L.

    1995-05-02

    A hydrogen absorbing composition is described. The composition comprises a porous glass matrix, made by a sol-gel process, having a hydrogen-absorbing material dispersed throughout the matrix. A sol, made from tetraethyl orthosilicate, is mixed with a hydrogen-absorbing material and solidified to form a porous glass matrix with the hydrogen-absorbing material dispersed uniformly throughout the matrix. The glass matrix has pores large enough to allow gases having hydrogen to pass through the matrix, yet small enough to hold the particles dispersed within the matrix so that the hydrogen-absorbing particles are not released during repeated hydrogen absorption/desorption cycles.

  14. 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)

    2000-01-01

    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.

  15. 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)

    2001-01-01

    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.

  16. Overview of Two Hydrogen Energy Storage Studies: Wind Hydrogen in California and Blending in Natural Gas Pipelines (Presentation)

    SciTech Connect (OSTI)

    Melaina, M. W.

    2013-05-01

    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.

  17. 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)

    1987-12-01

    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.

  18. Low Temperature Material Bonding Techniq Ue

    DOE Patents [OSTI]

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

    2002-08-06

    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.

  19. Understanding how organic solvent polarity affects water structure and bonding at halocarbonwater interfaces

    E-Print Network [OSTI]

    Richmond, Geraldine L.

    ­water interfaces Cathryn L. McFearin, Geraldine L. Richmond Department of Chemistry and Materials Science molecules at the mixed halocarbon­water interface. Mixtures of non-polar CCl4 with more polar solvents CHCl3­liquid interfaces; Water at hydrophobic surfaces; Hydrogen bonding; Vibrational sum-frequency spectroscopy 1

  20. Sandia Energy - Diffusion Bonding Characterization

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

    bond surface is poor or only the region near this corner. Diffusion 7-8-9 "Diffusion Welding and Brazing," in Welding Handbook, 7th ed., American Welding Society, 1980, p 311-335...

  1. 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)

    1997-01-01

    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.

  2. Materials for the scavanging of hydrogen at high temperatures

    DOE Patents [OSTI]

    Shepodd, Timothy J. (Livermore, CA); Phillip, Bradley L. (Shaker Heights, OH)

    1997-01-01

    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.

  3. Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1,2 and David Tomnek1

    E-Print Network [OSTI]

    Tománek, David

    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

  4. 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.

  5. 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...

  6. 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...

  7. Hydrogen production by methanogens under low-hydrogen conditions

    E-Print Network [OSTI]

    Valentine, DL; Valentine, DL; Blanton, DC; Reeburgh, WS

    2000-01-01

    greatly decreased hydrogen production. The addition ofThe lack of sustained hydrogen production by the cultures inMethanogens · Hydrogen production · Storage compounds ·

  8. 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

  9. HGMS: Glasses and Nanocomposites for Hydrogen Storage.

    SciTech Connect (OSTI)

    Lipinska, Kris; Hemmers, Oliver

    2013-02-17

    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.

  10. Hydrogen Storage - Current Technology | Department of Energy

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

    Fuel Cell Technologies Office Hydrogen Production Hydrogen Delivery Hydrogen Storage Basics Current Technology Gaseous and Liquid Hydrogen Storage Materials-Based Hydrogen...

  11. Liquid Hydrogen Absorber for MICE

    E-Print Network [OSTI]

    Ishimoto, S.

    2010-01-01

    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.

  12. Hydrogen in semiconductors and insulators

    E-Print Network [OSTI]

    Van de Walle, Chris G.

    2007-01-01

    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

  13. Hydrogen Resources | Department of Energy

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

    Resources Hydrogen Resources Hydrogen can be produced from diverse, domestic resources. Currently, most hydrogen is produced from fossil fuels, specifically natural gas....

  14. Hydrogen Pipelines | Department of Energy

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

    Pipelines Hydrogen Pipelines Photo of a hydrogen pipeline. Gaseous hydrogen can be transported through pipelines much the way natural gas is today. Approximately 1,500 miles of...

  15. The Bumpy Road to Hydrogen

    E-Print Network [OSTI]

    Sperling, Dan; Ogden, Joan M

    2006-01-01

    carbon emissions from a hydrogen fuel cell vehicle will beis threefold. First, hydrogen fuel cell vehicles appear tobecome competitive and if hydrogen fuel can be made widely

  16. 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

    2011-03-28

    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.

  17. Qualified Energy Conservation Bonds (QECBs) & New Clean Renewable Energy

    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 on Delicious RankADVANCED MANUFACTURINGEnergy BillsNo. 195 - Oct. 7, 2011 |1 DOE HydrogenDepartmentU.S. Department ofBonds

  18. 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.

  19. Transient liquid phase ceramic bonding

    DOE Patents [OSTI]

    Glaeser, Andreas M. (Berkeley, CA)

    1994-01-01

    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.

  20. Hydrogen Storage- Basics

    Broader source: Energy.gov [DOE]

    Storing enough hydrogen on-board a vehicle to achieve a driving range of greater than 300 miles is a significant challenge. On a weight basis, hydrogen has nearly three times the energy content of...

  1. Hydrogen Safety Knowledge Tools

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

    Data Partners Best Practices - LANL, SNL, NREL, NASA, Hydrogen Safety Panel, and IEA HIA Tasks 19 and 22 Incident Reporting - NASA and Hydrogen Safety Panel 3 Objectives H2...

  2. Hydrogen transport membranes

    DOE Patents [OSTI]

    Mundschau, Michael V.

    2005-05-31

    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.

  3. 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.

  4. Hydrogen Technologies Safety Guide

    SciTech Connect (OSTI)

    Rivkin, C.; Burgess, R.; Buttner, W.

    2015-01-01

    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.

  5. Sensitive hydrogen leak detector

    DOE Patents [OSTI]

    Myneni, Ganapati Rao (Yorktown, VA)

    1999-01-01

    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.

  6. Sensitive hydrogen leak detector

    DOE Patents [OSTI]

    Myneni, G.R.

    1999-08-03

    A sensitive hydrogen leak detector system is described which uses 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. 1 fig.

  7. 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)

    2011-05-24

    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.

  8. 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

  9. Down Select Report of Chemical Hydrogen Storage Materials, Catalysts, and Spent Fuel Regeneration Processes

    SciTech Connect (OSTI)

    Ott, Kevin; Linehan, Sue; Lipiecki, Frank; Aardahl, Christopher L.

    2008-08-24

    The DOE Hydrogen Storage Program is focused on identifying and developing viable hydrogen storage systems for onboard vehicular applications. The program funds exploratory research directed at identifying new materials and concepts for storage of hydrogen having high gravimetric and volumetric capacities that have the potential to meet long term technical targets for onboard storage. Approaches currently being examined are reversible metal hydride storage materials, reversible hydrogen sorption systems, and chemical hydrogen storage systems. The latter approach concerns materials that release hydrogen in endothermic or exothermic chemical bond-breaking processes. To regenerate the spent fuels arising from hydrogen release from such materials, chemical processes must be employed. These chemical regeneration processes are envisioned to occur offboard the vehicle.

  10. Bond Underwriter Costs: Texas School Districts and the Hidden Cost of Issuing Bonds 

    E-Print Network [OSTI]

    Stasny, Mary Knetsar

    2011-02-22

    The purpose of this study was to investigate possible relationships between school district characteristics and bond underwriter costs for Texas independent school districts. Bond data for all school districts issuing bonds in the five-year period...

  11. Computational Study of Bond Dissociation Enthalpies for Substituted $\\beta$-O-4 Lignin Model Compounds

    SciTech Connect (OSTI)

    Younker, Jarod M; Beste, Ariana; Buchanan III, A C

    2011-01-01

    The biopolymer lignin is a potential source of valuable chemicals. Phenethyl phenyl ether (PPE) is representative of the dominant $\\beta$-O-4 ether linkage. Density functional theory (DFT) is used to calculate the Boltzmann-weighted carbon-oxygen and carbon-carbon bond dissociation enthalpies (BDEs) of substituted PPE. These values are important in order to understand lignin decomposition. Exclusion of all conformers that have distributions of less than 5\\% at 298 K impacts the BDE by less than 1 kcal mol$^{-1}$. We find that aliphatic hydroxyl/methylhydroxyl substituents introduce only small changes to the BDEs (0-3 kcal mol$^{-1}$). Substitution on the phenyl ring at the $ortho$ position substantially lowers the C-O BDE, except in combination with the hydroxyl/methylhydroxyl substituents, where the effect of methoxy substitution is reduced by hydrogen bonding. Hydrogen bonding between the aliphatic substituents and the ether oxygen in the PPE derivatives has a significant influence on the BDE. CCSD(T)-calculated BDEs and hydrogen bond strengths of $ortho$-substituted anisoles when compared with M06-2X values confirm that the latter method is sufficient to describe the molecules studied and provide an important benchmark for lignin model compounds.

  12. Scaled Testing of Hydrogen Gas Getters for Transuranic Waste

    SciTech Connect (OSTI)

    Kaszuba, J.; Mroz, E.; Haga, M.; Hollis, W. K. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico, 87545 (United States); Peterson, E.; Stone, M.; Orme, C.; Luther, T.; Benson, M. [Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID 83415-2208 (United States)

    2006-07-01

    Alpha radiolysis of hydrogenous waste and packaging materials generates hydrogen gas in radioactive storage and shipment containers. Hydrogen forms a flammable mixture with air over a wide range of concentrations (5% to 75%), and very low energy is needed to ignite hydrogen-air mixtures. For these reasons, the concentration of hydrogen in waste shipment containers (Transuranic Package Transporter-II or TRUPACT-II containers) needs to remain below the lower explosion limit of hydrogen in air (5 vol%). Accident scenarios and the resulting safety analysis require that this limit not be exceeded. The use of 'hydrogen getters' is being investigated as a way to prevent the build up of hydrogen in TRUPACT-II containers. Preferred getters are solid materials that scavenge hydrogen from the gas phase and chemically and irreversibly bind it into the solid state. In this study, two getter systems are evaluated: a) 1,4-bis (phenylethynyl)benzene or DEB, characterized by the presence of carbon-carbon triple bonds; and b) a proprietary polymer hydrogen getter, VEI or TruGetter, characterized by carbon-carbon double bonds. Carbon in both getter types may, in the presence of suitable precious metal catalysts such as palladium, irreversibly react with and bind hydrogen. With oxygen present, the precious metal may also eliminate hydrogen by catalyzing the formation of water. This reaction is called catalytic recombination. DEB and VEI performed satisfactorily in lab scale tests using small test volumes (ml-scale), high hydrogen generation rates, and short time spans of hours to days. The purpose of this study is to evaluate whether DEB and VEI perform satisfactorily in actual drum-scale tests with realistic hydrogen generation rates and time frames. The two getter systems were evaluated in test vessels comprised of a Gas Generation Test Program-style bell-jar and a drum equipped with a composite drum filter. The vessels were scaled to replicate the ratio between void space in the inner containment vessel of a TRUPACT-II container and volume of a payload of seven 55-gallon drums. The tests were conducted in an atmosphere of air for 60 days at ambient temperature (15 to 27 deg. C) and a scaled hydrogen generation rate of 2.60 E-07 moles hydrogen per second (0.35 cc/min). Hydrogen was successfully 'gettered' by both 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 mechanism in both getters as evidenced by 1) consumption of oxygen in the bell-jars; 2) production of free water in the bell-jars; and 3) absence of chemical changes in both getters as shown by NMR spectra. (authors)

  13. Non-bonded ultrasonic transducer

    DOE Patents [OSTI]

    Eoff, J.M.

    1984-07-06

    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.

  14. Enhanced rigid-bond restraints

    SciTech Connect (OSTI)

    Thorn, Andrea; Dittrich, Birger; Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, University of Göttingen, Tammannstrasse 4, D-37077 Göttingen (Germany)

    2012-07-01

    An extension is proposed to the rigid-bond description of atomic thermal motion in crystals. The rigid-bond model [Hirshfeld (1976 ?). Acta Cryst. A32, 239–244] states that the mean-square displacements of two atoms are equal in the direction of the bond joining them. This criterion is widely used for verification (as intended by Hirshfeld) and also as a restraint in structure refinement as suggested by Rollett [Crystallographic Computing (1970 ?), edited by F. R. Ahmed et al., pp. 167–181. Copenhagen: Munksgaard]. By reformulating this condition, so that the relative motion of the two atoms is required to be perpendicular to the bond, the number of restraints that can be applied per anisotropic atom is increased from about one to about three. Application of this condition to 1,3-distances in addition to the 1,2-distances means that on average just over six restraints can be applied to the six anisotropic displacement parameters of each atom. This concept is tested against very high resolution data of a small peptide and employed as a restraint for protein refinement at more modest resolution (e.g. 1.7 Ĺ)

  15. Bonded polyimide fuel cell package

    DOE Patents [OSTI]

    Morse, Jeffrey D.; Jankowski, Alan; Graff, Robert T.; Bettencourt, Kerry

    2010-06-08

    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.

  16. Investigation of plasma hydrogenation and trapping mechanism for layer transfer

    SciTech Connect (OSTI)

    Chen Peng; Chu, Paul K.; Hoechbauer, T.; Lee, J.-K.; Nastasi, M.; Buca, D.; Mantl, S.; Loo, R.; Caymax, M.; Alford, T.; Mayer, J.W.; Theodore, N. David; Cai, M.; Schmidt, B.; Lau, S.S. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China); Los Alamos National Laboratory, Los Alamos, New Mexico, 87545 (United States); Institut fuer Schicht- und Ionentechnik, Forschungszentrum Juelich GmbH, D-52425 Juelich (Germany); IMEC, Kapeldreef 75, B - 3001 Leuven (Belgium); Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona 85287 (United States); Advanced Products R and D Lab., Motorola Inc., 2100 East Elliot Road, Tempe, Arizona 85284 (United States); University of California at San Diego, San Diego, California, 92093 (United States)

    2005-01-17

    Hydrogen ion implantation is conventionally used to initiate the transfer of Si thin layers onto Si wafers coated with thermal oxide. In this work, we studied the feasibility of using plasma hydrogenation to replace high dose H implantation for layer transfer. Boron ion implantation was used to introduce H-trapping centers into Si wafers to illustrate the idea. Instead of the widely recognized interactions between boron and hydrogen atoms, this study showed that lattice damage, i.e., dangling bonds, traps H atoms and can lead to surface blistering during hydrogenation or upon postannealing at higher temperature. The B implantation and subsequent processes control the uniformity of H trapping and the trap depths. While the trap centers were introduced by B implantation in this study, there are many other means to do the same without implantation. Our results suggest an innovative way to achieve high quality transfer of Si layers without H implantation at high energies and high doses.

  17. Systems analysis of hydrogen supplementation in natural gas pipelines

    SciTech Connect (OSTI)

    Hermelee, A.; Beller, M.; D'Acierno, J.

    1981-11-01

    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.

  18. Hydrogen Filling Station

    SciTech Connect (OSTI)

    Boehm, Robert F; Sabacky, Bruce; Anderson II, Everett B; Haberman, David; Al-Hassin, Mowafak; He, Xiaoming; Morriseau, Brian

    2010-02-24

    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:

  19. 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.

    2014-11-26

    In this study, 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.

  20. Inorganic Chemistry in Hydrogen Storage and Biomass Catalysis

    SciTech Connect (OSTI)

    Thorn, David [Los Alamos National Laboratory

    2012-06-13

    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.

  1. 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)

    2000-06-13

    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.

  2. 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.

    2011-06-09

    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.

  3. Complete characterization by Raman spectroscopy of the structural properties of thin hydrogenated diamond-like carbon films exposed to rapid thermal annealing

    SciTech Connect (OSTI)

    Rose, Franck Wang, Na; Smith, Robert; Xiao, Qi-Fan; Dai, Qing; Marchon, Bruno; Inaba, Hiroshi; Matsumura, Toru; Saito, Yoko; Matsumoto, Hiroyuki; Mangolini, Filippo; Carpick, Robert W.

    2014-09-28

    We have demonstrated that multi-wavelength Raman and photoluminescence spectroscopies are sufficient to completely characterize the structural properties of ultra-thin hydrogenated diamond-like carbon (DLC:H) films subjected to rapid thermal annealing (RTA, 1 s up to 659 °C) and to resolve the structural differences between films grown by plasma-enhanced chemical vapor deposition, facing target sputtering and filtered cathodic vacuum arc with minute variations in values of mass density, hydrogen content, and spł fraction. In order to distinguish unequivocally between films prepared with different density, thickness, and RTA treatment, a new method for analysis of Raman spectra was invented. This newly developed analysis method consisted of plotting the position of the Raman G band of carbon versus its full width at half maximum. Moreover, we studied the passivation of non-radiative recombination centers during RTA by performing measurements of the increase in photoluminescence in conjunction with the analysis of DLC:H networks simulated by molecular dynamics. The results show that dangling bond passivation is primarily a consequence of thermally-induced sp˛ clustering rather than hydrogen diffusion in the film.

  4. Analysis of hydrogen isotope mixtures

    DOE Patents [OSTI]

    Villa-Aleman, Eliel (Aiken, SC)

    1994-01-01

    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.

  5. 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 ...

  6. Network Management Network Management

    E-Print Network [OSTI]

    Giaccone, Paolo

    Network Management Pag. 1 Network Management Network management and QoS provisioning - 1Andrea of this license visit: http://creativecommons.org/licenses/by-nc- /3 0/ Network management and QoS provisioning ­ Chapter 9, Network Management, of the book Jim Kurose, Keith Ross, Computer Networking, A Top Down

  7. Dispersion of Hydrogen Clouds

    SciTech Connect (OSTI)

    Michael R. Swain; Eric S. Grilliot; Matthew N. Swain

    2000-06-30

    The following is the presentation of a simplification of the Hydrogen Risk Assessment Method previously developed at the University of Miami. It has been found that for simple enclosures, hydrogen leaks can be simulated with helium leaks to predict the concentrations of hydrogen gas produced. The highest concentrations of hydrogen occur near the ceiling after the initial transients disappear. For the geometries tested, hydrogen concentrations equal helium concentrations for the conditions of greatest concern (near the ceiling after transients disappear). The data supporting this conclusion is presented along with a comparison of hydrogen, LPG, and gasoline leakage from a vehicle parked in a single car garage. A short video was made from the vehicle fuel leakage data.

  8. Hydrogen Permeation Resistant Coatings

    SciTech Connect (OSTI)

    KORINKO, PAUL; ADAMS, THAD; CREECH, GREGGORY

    2005-06-15

    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. Sandia Energy - Technical Reference for Hydrogen Compatibility...

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

    Technical Reference for Hydrogen Compatibility of Materials Home Transportation Energy Hydrogen Materials & Components Compatibility Technical Reference for Hydrogen Compatibility...

  10. Hydrogen Production: Electrolysis | Department of Energy

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

    Processes Hydrogen Production: Electrolysis Hydrogen Production: Electrolysis Electrolysis is a promising option for hydrogen production from renewable resources. Electrolysis...

  11. Hydrogen powered bus

    ScienceCinema (OSTI)

    None

    2013-11-22

    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

  12. National hydrogen energy roadmap

    SciTech Connect (OSTI)

    None, None

    2002-11-01

    This report was unveiled by Energy Secretary Spencer Abraham in November 2002 and provides a blueprint for the coordinated, long-term, public and private efforts required for hydrogen energy development. Based on the results of the government-industry National Hydrogen Energy Roadmap Workshop, held in Washington, DC on April 2-3, 2002, it displays the development of a roadmap for America's clean energy future and outlines the key barriers and needs to achieve the hydrogen vision goals defined in

  13. APPLIED PHYSICS REVIEWSFOCUSED REVIEW Adhesive wafer bonding

    E-Print Network [OSTI]

    Lü, James Jian-Qiang

    APPLIED PHYSICS REVIEWS­FOCUSED REVIEW Adhesive wafer bonding F. Niklausa Microsystem Technology 9 February 2006 Wafer bonding with intermediate polymer adhesives is an important fabrication-dimensional integrated circuits, advanced packaging, and microfluidics. In adhesive wafer bonding, the polymer adhesive

  14. 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

  15. 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.

    2012-08-01

    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.

  16. 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.

  17. 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.

  18. Hydrogen ion microlithography

    DOE Patents [OSTI]

    Tsuo, Y.S.; Deb, S.K.

    1990-10-02

    Disclosed is a hydrogen ion microlithography process for use in microelectronic fabrication and semiconductor device processing. The process comprises the steps of providing a single layer of either an amorphous silicon or hydrogenated amorphous silicon material. A pattern is recorded in a selected layer of amorphous silicon or hydrogenated amorphous silicon materials by preferentially implanting hydrogen ions therein so as to permit the selected layer to serve as a mask-resist wafer suitable for subsequent development and device fabrication. The layer is developed to provide a surface pattern therein adaptable for subsequent use in microelectronic fabrication and semiconductor device processing. 6 figs.

  19. Hydrogen purification system

    DOE Patents [OSTI]

    Golben, Peter Mark

    2010-06-15

    The present invention provides a system to purify hydrogen involving the use of a hydride compressor and catalytic converters combined with a process controller.

  20. Thin film hydrogen sensor

    DOE Patents [OSTI]

    Lauf, Robert J. (Oak Ridge, TN); Hoffheins, Barbara S. (Knoxville, TN); Fleming, Pamela H. (Oak Ridge, TN)

    1994-01-01

    A hydrogen sensor element comprises an essentially inert, electrically-insulating substrate having a thin-film metallization deposited thereon which forms at least two resistors on the substrate. The metallization comprises a layer of Pd or a Pd alloy for sensing hydrogen and an underlying intermediate metal layer for providing enhanced adhesion of the metallization to the substrate. An essentially inert, electrically insulating, hydrogen impermeable passivation layer covers at least one of the resistors, and at least one of the resistors is left uncovered. The difference in electrical resistances of the covered resistor and the uncovered resistor is related to hydrogen concentration in a gas to which the sensor element is exposed.

  1. Hydrogen permeation resistant barrier

    DOE Patents [OSTI]

    McGuire, J.C.; Brehm, W.F.

    1980-02-08

    A hydrogen permeation resistant barrier is formed by diffusing aluminum into an iron or nickel alloy and forming an intermetallic aluminide layer.

  2. Hydrogen Delivery and Fueling

    SciTech Connect (OSTI)

    2015-09-09

    This MP3 provides an overview of how hydrogen is delivered from the point of production to where it is used.

  3. Hydrogen Fuel Cell Demonstration ...

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

    generator currently used to provide power for refrigerated containers on land and on transport barges. Hydrogenics Corp. is designing and manufacturing a containerized...

  4. Renewable Hydrogen (Presentation)

    SciTech Connect (OSTI)

    Remick, R. J.

    2009-11-16

    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.

  5. Novel Hydrogen Carriers | Department of Energy

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

    Carriers Novel Hydrogen Carriers Hydrogen carriers store hydrogen in some other chemical state rather than as free hydrogen molecules. Additional research and analyses are...

  6. Gaseous Hydrogen Delivery | Department of Energy

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

    Gaseous Hydrogen Delivery Gaseous Hydrogen Delivery Gaseous hydrogen is most commonly delivered either by trucks or through pipelines. Because gaseous hydrogen is typically...

  7. Sandia Energy - Maritime Hydrogen Fuel Cell Project

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

    Fuel Cell Project Home Transportation Energy Hydrogen Market Transformation Maritime Hydrogen & SF-BREEZE Maritime Hydrogen Fuel Cell Project Maritime Hydrogen Fuel Cell...

  8. Combination moisture and hydrogen getter

    DOE Patents [OSTI]

    Not Available

    1982-04-29

    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.

  9. Hydrogen from Coal Edward Schmetz

    E-Print Network [OSTI]

    Hydrogen from Coal Edward Schmetz Office of Sequestration, Hydrogen and Clean Coal Fuels U-based technology. (a) Based on equal quantities of coal used to produce hydrogen and electricity 4 #12;Why Hydrogen From Coal? Huge U.S. coal reserves Hydrogen can be produced cleanly from coal Coal can provide

  10. 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)

    2011-05-31

    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.

  11. Enhancing hydrogen spillover and storage

    DOE Patents [OSTI]

    Yang, Ralph T; Li, Yingwei; Lachawiec, Jr., Anthony J

    2013-02-12

    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.

  12. Electrochemical hydrogen Storage Systems

    SciTech Connect (OSTI)

    Dr. Digby Macdonald

    2010-08-09

    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

  13. Process for exchanging hydrogen isotopes between gaseous hydrogen and water

    DOE Patents [OSTI]

    Hindin, Saul G. (Mendham, NJ); Roberts, George W. (Westfield, NJ)

    1980-08-12

    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.

  14. Hawaii hydrogen power park Hawaii Hydrogen Power Park

    E-Print Network [OSTI]

    energy source. (Barrier V-Renewable Integration) Hydrogen storage & distribution system. (Barrier V fueled vehicle hydrogen dispensing system. Demonstrate hydrogen as an energy carrier. Investigate. Inform State policy & decision makers. Create environment to mitigate financial risk for investors

  15. RF sputtering for controlling dihydride and monohydride bond densities in amorphous silicon hydride

    DOE Patents [OSTI]

    Jeffery, F.R.; Shanks, H.R.

    1980-08-26

    A process is described for controlling the dihydride and monohydride bond densities in hydrogenated amorphous silicone produced by reactive rf sputtering of an amorphous silicon target. There is provided a chamber with an amorphous silicon target and a substrate therein with the substrate and the target positioned such that when rf power is applied to the target the substrate is in contact with the sputtering plasma produced thereby. Hydrogen and argon are fed to the chamber and the pressure is reduced in the chamber to a value sufficient to maintain a sputtering plasma therein, and then rf power is applied to the silicon target to provide a power density in the range of from about 7 watts per square inch to about 22 watts per square inch to sputter an amorphous solicone hydride onto the substrate, the dihydride bond density decreasing with an increase in the rf power density. Substantially pure monohydride films may be produced.

  16. Membrane for hydrogen recovery from streams containing hydrogen sulfide

    DOE Patents [OSTI]

    Agarwal, Pradeep K.

    2007-01-16

    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.

  17. 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 ...

  18. Peer Review of the Hydrogen Program Hydrogen Briefing

    E-Print Network [OSTI]

    automotive fuel cells for electric generation. Provide testimony for hydrogen legislation Program Activity #12;Congressional Language Conference Committee: Hydrogen. --The Committee recommendation is $31

  19. Why Hydrogen? Hydrogen from Diverse Domestic Resources | Department...

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

    Overview of FreedomCAR & Fuels PartnershipDOE Delivery Program President's Hydrogen Fuel Initiative Hydrogen Posture Plan: An Integrated Research, Development and...

  20. Thick film hydrogen sensor

    DOE Patents [OSTI]

    Hoffheins, B.S.; Lauf, R.J.

    1995-09-19

    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. 8 figs.

  1. Thick film hydrogen sensor

    DOE Patents [OSTI]

    Hoffheins, Barbara S. (Knoxville, TN); Lauf, Robert J. (Oak Ridge, TN)

    1995-01-01

    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. The Bumpy Road to Hydrogen

    E-Print Network [OSTI]

    Sperling, Dan; Ogden, Joan M

    2006-01-01

    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

  3. Renewable Resources for Hydrogen (Presentation)

    SciTech Connect (OSTI)

    Jalalzadeh-Azar, A. A.

    2010-05-03

    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.

  4. Hydrogen in semiconductors and insulators

    E-Print Network [OSTI]

    Van de Walle, Chris G.

    2007-01-01

    type can be applied to hydrogen storage materials. Keywords:can be applied to hydrogen storage materials. Manuscript O-of the formalism to hydrogen storage materials. A partial

  5. Interface Evolution of Au-Au Thermocompression Bonding and Nanotwins

    E-Print Network [OSTI]

    Beekley, Brett

    2015-01-01

    bonds. Journal of Microelectromechanical Systems, 2004. 13(bonds. Journal of Microelectromechanical Systems, 2002. 11(packaging. Journal of Microelectromechanical Systems, 2000.

  6. Hydrogen Fuel Quality

    SciTech Connect (OSTI)

    Rockward, Tommy

    2012-07-16

    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.

  7. A study of the reactions of arsinic and arsonic acids with hydrogen sulfide and hydrogen selenide 

    E-Print Network [OSTI]

    Applegate, Cynthia Annette

    1986-01-01

    -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...

  8. 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). ItĆs 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

  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. The Bumpy Road to Hydrogen

    E-Print Network [OSTI]

    Sperling, Dan; Ogden, Joan M

    2006-01-01

    potential for huge energy and environmental improvements.Cannon, eds, The Hydrogen Energy Transition, Elsevier Press,about environmental and energy threats. The hydrogen debate

  11. Alternative Transportation Technologies: Hydrogen, Biofuels,...

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

    Hydrogen, Biofuels, Advanced Efficiency, and Plug-in Hybrid Electric Vehicles Alternative Transportation Technologies: Hydrogen, Biofuels, Advanced Efficiency, and Plug-in...

  12. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental JumpInformationBio-GasIllinois:Energy Authority JumpBond Programs Jump to:

  13. Bonding Tools | Department of Energy

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

    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 Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of Natural GasAdjustmentsShirley Ann JacksonDepartment|Marketing, LLC |Energycurrently provides technicalBonds are one of

  14. Advancing the Hydrogen Safety Knowledge Base

    SciTech Connect (OSTI)

    Weiner, Steven C.

    2014-12-01

    A White Paper of the International Energy Agency Hydrogen Implementing Agreement Task 31 - Hydrogen Safety

  15. Double site-bond percolation model for biomaterial implants

    E-Print Network [OSTI]

    Mely, H

    2011-01-01

    We present a double site-bond percolation model to account, on the one hand, for the vascularization and/or resorption of biomaterial implant in bones and, on the other hand, for its mechanical continuity. The transformation of the implant into osseous material, and the dynamical formation/destruction of this osseous material is accounted for by creation and destruction of links and sites in two, entangled, networks. We identify the relevant parameters to describe the implant and its evolution, and separate their biological or chemical origin from their physical one. We classify the various phenomena in the two regimes, percolating or non-percolating, of the networks. We present first numerical results in two dimensions.

  16. Extremely weak hydrogen flames

    SciTech Connect (OSTI)

    Lecoustre, V.R.; Sunderland, P.B. [Department of Fire Protection Engineering, University of Maryland, College Park, MD 20742 (United States); Chao, B.H. [Department of Mechanical Engineering, University of Hawaii, Honolulu, HI 96822 (United States); Axelbaum, R.L. [Department of Energy, Environmental and Chemical Engineering, Washington University in St. Louis, St. Louis, MO 63130 (United States)

    2010-11-15

    Hydrogen jet diffusion flames were observed near their quenching limits. These involved downward laminar flow of hydrogen from a stainless steel hypodermic tube with an inside diameter of 0.15 mm. Near their quenching limits these flames had hydrogen flow rates of 3.9 and 2.1 {mu}g/s in air and oxygen, respectively. Assuming complete combustion, the associated heat release rates are 0.46 and 0.25 W. To the authors' knowledge, these are the weakest self-sustaining steady flames ever observed. (author)

  17. Thermochemical method for producing hydrogen from hydrogen sulfide

    SciTech Connect (OSTI)

    Herrington, D.R.

    1984-02-21

    Hydrogen is produced from hydrogen sulfide by a 3-step, thermochemical process comprising: (a) contacting hydrogen sulfide with carbon dioxide to form carbonyl sulfide and water, (b) contacting the carbonyl sulfide produced in (a) with oxygen to form carbon monoxide and sulfur dioxide, and (c) contacting the carbon monoxide produced in (b) with water to form carbon dioxide and hydrogen.

  18. HYDROGEN FLUORIDE Hydrogen Fluoride (HF) is an extremely

    E-Print Network [OSTI]

    Lance, Veronica P.

    HYDROGEN FLUORIDE Hydrogen Fluoride (HF) is an extremely corrosive clear and colorless liquid BE PROVIDED TO INDIVIDUALS WITH EXPOSURE TO HYDROGEN FLOURIDE www.ehs.columbia.edu/HFPolicy.html HF USE. Because hydrogen fluoride can penetrate natural rubber gloves you must use only neoprene or nitrile gloves

  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. News and Views International hydrogen association for hydrogen energy

    E-Print Network [OSTI]

    Mench, Matthew M.

    News and Views International hydrogen association for hydrogen energy design competition applied State University IAHE Chapter Student Members, USA c Electrochemical Energy Storage and Conversion Association for Hydrogen Energy supplied a team of 12 members to enter the 1st IAHE Hydrogen Design

  1. Why the network matters in cloud computing

    E-Print Network [OSTI]

    Greenberg, Albert

    this promise, and security concerns still loom AT&T NetBond AT&T network enabled cloud computing provides highly-secure access, with the cloud functioning just like another MPLS VPN site. It also allowsWhy the network matters in cloud computing The promise of cloud hinges on flexibility, agility

  2. 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.)

    2004-01-01

    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.

  3. 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)

    2001-01-01

    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.

  4. Nuclear reactor multiphysics via bond graph formalism

    E-Print Network [OSTI]

    Sosnovsky, Eugeny

    2014-01-01

    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 ...

  5. Influence of hydrogen patterning gas on electric and magnetic properties of perpendicular magnetic tunnel junctions

    SciTech Connect (OSTI)

    Jeong, J. H.; Endoh, T.; Kim, Y.; Kim, W. K.; Park, S. O.

    2014-05-07

    To identify the degradation mechanism in magnetic tunnel junctions (MTJs) using hydrogen, the properties of the MTJs were measured by applying an additional hydrogen etch process and a hydrogen plasma process to the patterned MTJs. In these studies, an additional 50?s hydrogen etch process caused the magnetoresistance (MR) to decrease from 103% to 14.7% and the resistance (R) to increase from 6.5?k? to 39?k?. Moreover, an additional 500?s hydrogen plasma process decreased the MR from 103% to 74% and increased R from 6.5?k? to 13.9?k?. These results show that MTJs can be damaged by the hydrogen plasma process as well as by the hydrogen etch process, as the atomic bonds in MgO may break and react with the exposed hydrogen gas. Compounds such as MgO hydrate very easily. We also calculated the damaged layer width (DLW) of the patterned MTJs after the hydrogen etching and plasma processes, to evaluate the downscaling limitations of spin-transfer-torque magnetic random-access memory (STT-MRAM) devices. With these calculations, the maximum DLWs at each side of the MTJ, generated by the etching and plasma processes, were 23.8?nm and 12.8?nm, respectively. This result validates that the hydrogen-based MTJ patterning processes cannot be used exclusively in STT-MRAMs beyond 20?nm.

  6. National Hydrogen Energy Roadmap

    Fuel Cell Technologies Publication and Product Library (EERE)

    This report was unveiled by Energy Secretary Spencer Abraham in November 2002 and provides a blueprint for the coordinated, long-term, public and private efforts required for hydrogen energy developme

  7. Hydrogen Fuel Cell Demonstration ...

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

    Brothers, Ltd., at their facility in the Port of Honolulu. The pilot hydrogen fuel cell unit will be used in place of a diesel generator currently used to provide power for...

  8. The Hydrogen Connection

    SciTech Connect (OSTI)

    Barilo, Nick F.

    2014-05-01

    As the world seeks to identify alternative energy sources, hydrogen and fuel cell technologies will offer a broad range of benefits for the environment, the economy and energy security.

  9. Thin film hydrogen sensor

    DOE Patents [OSTI]

    Lauf, R.J.; Hoffheins, B.S.; Fleming, P.H.

    1994-11-22

    A hydrogen sensor element comprises an essentially inert, electrically-insulating substrate having a thin-film metallization deposited thereon which forms at least two resistors on the substrate. The metallization comprises a layer of Pd or a Pd alloy for sensing hydrogen and an underlying intermediate metal layer for providing enhanced adhesion of the metallization to the substrate. An essentially inert, electrically insulating, hydrogen impermeable passivation layer covers at least one of the resistors, and at least one of the resistors is left uncovered. The difference in electrical resistances of the covered resistor and the uncovered resistor is related to hydrogen concentration in a gas to which the sensor element is exposed. 6 figs.

  10. Hydrogen storage compositions

    DOE Patents [OSTI]

    Li, Wen; Vajo, John J.; Cumberland, Robert W.; Liu, Ping

    2011-04-19

    Compositions for hydrogen storage and methods of making such compositions employ an alloy that exhibits reversible formation/deformation of BH.sub.4.sup.- anions. The composition includes a ternary alloy including magnesium, boron and a metal and a metal hydride. The ternary alloy and the metal hydride are present in an amount sufficient to render the composition capable of hydrogen storage. The molar ratio of the metal to magnesium and boron in the alloy is such that the alloy exhibits reversible formation/deformation of BH.sub.4.sup.- anions. The hydrogen storage composition is prepared by combining magnesium, boron and a metal to prepare a ternary alloy and combining the ternary alloy with a metal hydride to form the hydrogen storage composition.

  11. Hydrogen Production & Delivery

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

    Current Conversion Price of H 2 kg delivered furanone Cost of Hydrogen From Bio-oil Conversion (Relative to 2012 Target of 3.80kg H 2 ) Ongoing Focus: * Acetic acid in...

  12. Hydrogen Distribution and Delivery Infrastructure

    SciTech Connect (OSTI)

    2008-11-01

    This 2-page fact sheet provides a brief introduction to hydrogen delivery technologies. Intended for a non-technical audience, it explains how hydrogen is transported and delivered today, the challenges to delivering hydrogen for use as a widespread energy carrier, and the research goals for hydrogen delivery.

  13. Hybrid & Hydrogen Vehicle Research Laboratory

    E-Print Network [OSTI]

    Lee, Dongwon

    Hybrid & Hydrogen Vehicle Research Laboratory www.vss.psu.edu/hhvrl Joel R. Anstrom, Director 201 The Pennsylvania Transportation Institute Hybrid and Hydrogen Vehicle Research Laboratory will contribute to the advancement of hybrid and hydrogen vehicle technology to promote the emerging hydrogen economy by providing

  14. Savannah River Hydrogen Storage Technology

    Broader source: Energy.gov [DOE]

    Presentation from the Hydrogen Storage Pre-Solicitation Meeting held June 19, 2003 in Washington, DC.

  15. Hydrogen Delivery Technical Team Roadmap

    SciTech Connect (OSTI)

    2013-06-01

    The mission of the Hydrogen Delivery Technical Team (HDTT) is to enable the development of hydrogen delivery technologies, which will allow for fuel cell competitiveness with gasoline and hybrid technologies by achieving an as-produced, delivered, and dispensed hydrogen cost of $2-$4 per gallon of gasoline equivalent of hydrogen.

  16. Nanostructured materials for hydrogen storage

    DOE Patents [OSTI]

    Williamson, Andrew J. (Pleasanton, CA); Reboredo, Fernando A. (Pleasanton, CA)

    2007-12-04

    A system for hydrogen storage comprising a porous nano-structured material with hydrogen absorbed on the surfaces of the porous nano-structured material. The system of hydrogen storage comprises absorbing hydrogen on the surfaces of a porous nano-structured semiconductor material.

  17. Bond Strength Measurements from an Australian Standard Bond Wrench in Comparison to the Unbalanced ASTM C 1072 Bond Wrench to the Balanced and Unbalanced Wrenches 

    E-Print Network [OSTI]

    Suresh, Sri Vishnu Chaitanya Guptha

    2014-08-14

    in 1980s in the Australian laboratories. Former TAMU students had built a lightweight Indian unbalanced and balanced bond wrench. An Australian bond wrench was manufactured in 2011 and subsequently in 2012 an ASTM C 1072 Bond Wrench was developed...

  18. Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon

    SciTech Connect (OSTI)

    Biswas, Parthapratim; Drabold, D. A.; Atta-Fynn, Raymond

    2014-12-28

    A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms from the networks. Two representative models with 16 and 18 at.?% of hydrogen are studied in this work. The result shows that the microstructure of the a-Si:H network consists of several microvoids and few molecular hydrogen for concentration above 15 at.?% H. The microvoids are highly irregular in shape and size, and have a linear dimension of 5–7?Ĺ. The internal surface of a microvoid is found to be decorated with 4–9 hydrogen atoms in the form of monohydride Si–H configurations as observed in nuclear magnetic resonance experiments. The microstructure consists of (0.9–1.4)% hydrogen molecules of total hydrogen in the networks. These observations are consistent with the outcome of infrared spectroscopy, nuclear magnetic resonance, and calorimetry experiments.

  19. Purdue Hydrogen Systems Laboratory

    SciTech Connect (OSTI)

    Jay P Gore; Robert Kramer; Timothee L Pourpoint; P. V. Ramachandran; Arvind Varma; Yuan Zheng

    2011-12-28

    The Hydrogen Systems Laboratory in a unique partnership between Purdue University's main campus in West Lafayette and the Calumet campus was established and its capabilities were enhanced towards technology demonstrators. The laboratory engaged in basic research in hydrogen production and storage and initiated engineering systems research with performance goals established as per the USDOE Hydrogen, Fuel Cells, and Infrastructure Technologies Program. In the chemical storage and recycling part of the project, we worked towards maximum recycling yield via novel chemical selection and novel recycling pathways. With the basic potential of a large hydrogen yield from AB, we used it as an example chemical but have also discovered its limitations. Further, we discovered alternate storage chemicals that appear to have advantages over AB. We improved the slurry hydrolysis approach by using advanced slurry/solution mixing techniques. We demonstrated vehicle scale aqueous and non-aqueous slurry reactors to address various engineering issues in on-board chemical hydrogen storage systems. We measured the thermal properties of raw and spent AB. Further, we conducted experiments to determine reaction mechanisms and kinetics of hydrothermolysis in hydride-rich solutions and slurries. We also developed a continuous flow reactor and a laboratory scale fuel cell power generation system. The biological hydrogen production work summarized as Task 4.0 below, included investigating optimal hydrogen production cultures for different substrates, reducing the water content in the substrate, and integrating results from vacuum tube solar collector based pre and post processing tests into an enhanced energy system model. An automated testing device was used to finalize optimal hydrogen production conditions using statistical procedures. A 3 L commercial fermentor (New Brunswick, BioFlo 115) was used to finalize testing of larger samples and to consider issues related to scale up. Efforts continued to explore existing catalytic methods involving nano catalysts for capture of CO2 from the fermentation process.

  20. Method of producing hydrogen

    DOE Patents [OSTI]

    Bingham, Dennis N.; Klingler, Kerry M.; Wilding, Bruce M.; Zollinger, William T.

    2006-12-26

    A method of producing hydrogen is disclosed and which includes providing a first composition; providing a second composition; reacting the first and second compositions together to produce a chemical hydride; providing a liquid and reacting the chemical hydride with the liquid in a manner to produce a high pressure hydrogen gas and a byproduct which includes the first composition; and reusing the first composition formed as a byproduct in a subsequent chemical reaction to form additional chemical hydride.

  1. Hydrogen recovery process

    DOE Patents [OSTI]

    Baker, Richard W. (Palo Alto, CA); Lokhandwala, Kaaeid A. (Union City, CA); He, Zhenjie (Fremont, CA); Pinnau, Ingo (Palo Alto, CA)

    2000-01-01

    A treatment process for a hydrogen-containing off-gas stream from a refinery, petrochemical plant or the like. The process includes three separation steps: condensation, membrane separation and hydrocarbon fraction separation. The membrane separation step is characterized in that it is carried out under conditions at which the membrane exhibits a selectivity in favor of methane over hydrogen of at least about 2.5.

  2. Reactions of Methylene Hydrogen

    E-Print Network [OSTI]

    Griffin, E. L.

    1912-05-15

    for Digital Scholarship. http://kuscholarworks.ku.edu Submitted to the School of Engineering of the University of Kansas in partial fulfillment of the requirements for the Degree of Bachelor of Science REACTIONS OP METEELEH1 HYDROGEN With. Special He...KU ScholarWorks | The University of Kansas Pre-1923 Dissertations and Theses Collection Reactions of Methylene Hydrogen 1912 by E. L. Griffin This work was digitized by the Scholarly Communications program staff in the KU Libraries’ Center...

  3. IMPACT OF CAPILLARY AND BOND NUMBERS ON RELATIVE PERMEABILITY

    SciTech Connect (OSTI)

    Kishore K. Mohanty

    2002-09-30

    Recovery and recovery rate of oil, gas and condensates depend crucially on their relative permeability. Relative permeability in turn depends on the pore structure, wettability and flooding conditions, which can be represented by a set of dimensionless groups including capillary and bond numbers. The effect of flooding conditions on drainage relative permeabilities is not well understood and is the overall goal of this project. This project has three specific objectives: to improve the centrifuge relative permeability method, to measure capillary and bond number effects experimentally, and to develop a pore network model for multiphase flows. A centrifuge has been built that can accommodate high pressure core holders and x-ray saturation monitoring. The centrifuge core holders can operate at a pore pressure of 6.9 MPa (1000 psi) and an overburden pressure of 17 MPa (2500 psi). The effect of capillary number on residual saturation and relative permeability in drainage flow has been measured. A pore network model has been developed to study the effect of capillary numbers and viscosity ratio on drainage relative permeability. Capillary and Reynolds number dependence of gas-condensate flow has been studied during well testing. A method has been developed to estimate relative permeability parameters from gas-condensate well test data.

  4. SunLine Test Drives Hydrogen Bus: Hydrogen Fuel Cell & Infrastructure...

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

    Test Drives Hydrogen Bus: Hydrogen Fuel Cell & Infrastructure Technologies Program, Fuel Cell Bus Demonstration Projects Fact Sheet. SunLine Test Drives Hydrogen Bus: Hydrogen Fuel...

  5. Investigation of electrostatics in a hydogen bond network 

    E-Print Network [OSTI]

    Uddin, Fatema Sultana

    2013-02-22

    . The mutant D30T bsHPr showed a decrease in energy of ~1.0 kcal/mol. An attempt to determine the pKa of the wild type residue was unsuccessful because studies could not be conducted at low pH values. D72K bsHPr was also made. This was a difficult protein...

  6. Valence Bond States: Link models

    E-Print Network [OSTI]

    E. Rico; R. Hübener; S. Montangero; N. Moran; B. Pirvu; J. Vala; H. J. Briegel

    2009-08-07

    An isotropic anti-ferromagnetic quantum state on a square lattice is characterized by symmetry arguments only. By construction, this quantum state is the result of an underlying valence bond structure without breaking any symmetry in the lattice or spin spaces. A detailed analysis of the correlations of the quantum state is given (using a mapping to a 2D classical statistical model and methods in field theory like mapping to the non-linear sigma model or bosonization techniques) as well as the results of numerical treatments (regarding exact diagonalization and variational methods). Finally, the physical relevance of the model is motivated. A comparison of the model to known anti-ferromagnetic Mott-Hubbard insulators is given by means of the two-point equal-time correlation function obtained i) numerically from the suggested state and ii) experimentally from neutron scattering on cuprates in the anti-ferromagnetic insulator phase.

  7. Network Management Network Management

    E-Print Network [OSTI]

    Giaccone, Paolo

    Network Management Pag. 1 Network Management Andrea Bianco Telecommunication Network Group Network management and QoS provisioning - 1Andrea Bianco ­ TNG group - Politecnico di Torino Telecommunication management and QoS provisioning - 2Andrea Bianco ­ TNG group - Politecnico di Torino Stanford, California

  8. Hydrogen storage and generation system

    DOE Patents [OSTI]

    Dentinger, Paul M. (Sunol, CA); Crowell, Jeffrey A. W. (Castro Valley, CA)

    2010-08-24

    A system for storing and generating hydrogen generally and, in particular, a system for storing and generating hydrogen for use in an H.sub.2/O.sub.2 fuel cell. The hydrogen storage system uses the beta particles from a beta particle emitting material to degrade an organic polymer material to release substantially pure hydrogen. In a preferred embodiment of the invention, beta particles from .sup.63Ni are used to release hydrogen from linear polyethylene.

  9. Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage

    E-Print Network [OSTI]

    Akbarzadeh, A R; Tymczak, C J

    2015-01-01

    Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that the transition metal atoms can bind up to 10 H2 molecules.

  10. Methane Decomposition: Production of Hydrogen and Carbon Filaments

    E-Print Network [OSTI]

    Goodman, Wayne

    .W. GOODMANb a ConocoPhillips Company, Bartlesville Technology Centre, Bartlesville 74004, USA b Department of Chemistry, Texas A&M University, College Station, TX- 77843, USA 1 Introduction Hydrogen, presently, finds and electricity not only to single homes but also to provide a large amount of electricity to a large grid network

  11. Experimental Observation of Bonding Electrons in Proteins*

    E-Print Network [OSTI]

    Experimental Observation of Bonding Electrons in Proteins* (Received for publication, April 15 enables bonding details of electron distributions in proteins to be revealed experimentally for the first time. We move one step closer to imaging directly the fine details of the electronic structure on which

  12. Identification of products containing {single_bond}COOH, {single_bond}OH, and {single_bond}C{double_bond}O in atmospheric oxidation of hydrocarbons

    SciTech Connect (OSTI)

    Yu, J.; Flagan, R.C.; Seinfeld, J.H.

    1998-08-15

    Atmospheric oxidation of hydrocarbons by hydroxyl radicals and ozone leads to products containing {single_bond}COOH, {single_bond}OH, and {single_bond}C{double_bond}O functional groups. The high polarity of such compounds precludes direct GC-MS analysis. In addition, many such compounds often exist in a single sample at trace levels. An analytical method has been developed to identify compounds containing one or more functional groups of carbonyl, carboxy, and hydroxy in atmospheric samples. In the method, {single_bond}C{double_bond}O groups are derivatized using O-(2,3,4,5,6-pentafluorobenzyl) hydroxy amine(PFBHA), and {single_bond}COOH and {single_bond}OH groups are derivatized using a silylation reagent N,O-bis(trimethylsilyl)-trifluoroacetamide (BSTFA). The derivatives are easily resolved by a GC column. The chemical ionization mass spectra of these derivatives exhibit several pseudomolecular ions, allowing unambiguous determination of molecular weights. Functional group identification is accomplished by monitoring the ions in the electron ionization mass spectra that are characteristic of each functional group derivative: m/z 181 for carbonyl and m/z 73 and 75 for carboxyl and hydroxy groups. The method is used to identify products in laboratory studies of ozone oxidation of {alpha}-pinene and {Delta}{sup 3}-carene.

  13. 1 mil gold bond wire study.

    SciTech Connect (OSTI)

    Huff, Johnathon; McLean, Michael B.; Jenkins, Mark W.; Rutherford, Brian Milne

    2013-05-01

    In microcircuit fabrication, the diameter and length of a bond wire have been shown to both affect the current versus fusing time ratio of a bond wire as well as the gap length of the fused wire. This study investigated the impact of current level on the time-to-open and gap length of 1 mil by 60 mil gold bond wires. During the experiments, constant current was provided for a control set of bond wires for 250ms, 410ms and until the wire fused; non-destructively pull-tested wires for 250ms; and notched wires. The key findings were that as the current increases, the gap length increases and 73% of the bond wires will fuse at 1.8A, and 100% of the wires fuse at 1.9A within 60ms. Due to the limited scope of experiments and limited data analyzed, further investigation is encouraged to confirm these observations.

  14. Hydrogenation with monolith reactor under conditions of immiscible liquid phases

    DOE Patents [OSTI]

    Nordquist, Andrew Francis (Whitehall, PA); Wilhelm, Frederick Carl (Zionsville, PA); Waller, Francis Joseph (Allentown, PA); Machado, Reinaldo Mario (Allentown, PA)

    2002-01-01

    The present invention relates to an improved for the hydrogenation of an immiscible mixture of an organic reactant in water. The immiscible mixture can result from the generation of water by the hydrogenation reaction itself or, by the addition of, water to the reactant prior to contact with the catalyst. The improvement resides in effecting the hydrogenation reaction in a monolith catalytic reactor from 100 to 800 cpi, at a superficial velocity of from 0.1 to 2 m/second in the absence of a cosolvent for the immiscible mixture. In a preferred embodiment, the hydrogenation is carried out using a monolith support which has a polymer network/carbon coating onto which a transition metal is deposited.

  15. Hydrogen-selective membrane

    DOE Patents [OSTI]

    Collins, J.P.; Way, J.D.

    1997-07-29

    A hydrogen-selective membrane comprises a tubular porous ceramic support having a palladium metal layer deposited on an inside surface of the ceramic support. The thickness of the palladium layer is greater than about 10 {micro}m but typically less than about 20 {micro}m. The hydrogen permeation rate of the membrane is greater than about 1.0 moles/m{sup 2} s at a temperature of greater than about 500 C and a transmembrane pressure difference of about 1,500 kPa. Moreover, the hydrogen-to-nitrogen selectivity is greater than about 600 at a temperature of greater than about 500 C and a transmembrane pressure of about 700 kPa. Hydrogen can be separated from a mixture of gases using the membrane. The method may include the step of heating the mixture of gases to a temperature of greater than about 400 C and less than about 1000 C before the step of flowing the mixture of gases past the membrane. The mixture of gases may include ammonia. The ammonia typically is decomposed to provide nitrogen and hydrogen using a catalyst such as nickel. The catalyst may be placed inside the tubular ceramic support. The mixture of gases may be supplied by an industrial process such as the mixture of exhaust gases from the IGCC process. 9 figs.

  16. Hydrogen-selective membrane

    DOE Patents [OSTI]

    Collins, John P. (Boulder, CO); Way, J. Douglas (Boulder, CO)

    1997-01-01

    A hydrogen-selective membrane comprises a tubular porous ceramic support having a palladium metal layer deposited on an inside surface of the ceramic support. The thickness of the palladium layer is greater than about 10 .mu.m but typically less than about 20 .mu.m. The hydrogen permeation rate of the membrane is greater than about 1.0 moles/m.sup.2. s at a temperature of greater than about 500.degree. C. and a transmembrane pressure difference of about 1,500 kPa. Moreover, the hydrogen-to-nitrogen selectivity is greater than about 600 at a temperature of greater than about 500.degree. C. and a transmembrane pressure of about 700 kPa. Hydrogen can be separated from a mixture of gases using the membrane. The method may include the step of heating the mixture of gases to a temperature of greater than about 400.degree. C. and less than about 1000.degree. C. before the step of flowing the mixture of gases past the membrane. The mixture of gases may include ammonia. The ammonia typically is decomposed to provide nitrogen and hydrogen using a catalyst such as nickel. The catalyst may be placed inside the tubular ceramic support. The mixture of gases may be supplied by an industrial process such as the mixture of exhaust gases from the IGCC process.

  17. Hydrogen-Selective Membrane

    DOE Patents [OSTI]

    Collins, John P. (Boulder, CO); Way, J. Douglas (Boulder, CO)

    1995-09-19

    A hydrogen-selective membrane comprises a tubular porous ceramic support having a palladium metal layer deposited on an inside surface of the ceramic support. The thickness of the palladium layer is greater than about 10 .mu.m but typically less than about 20 .mu.m. The hydrogen permeation rate of the membrane is greater than about 1.0 moles/m.sup.2.s at a temperature of greater than about 500.degree. C. and a transmembrane pressure difference of about 1,500 kPa. Moreover, the hydrogen-to-nitrogen selectivity is greater than about 600 at a temperature of greater than about 500.degree. C. and a transmembrane pressure of about 700 kPa. Hydrogen can be separated from a mixture of gases using the membrane. The method may include the step of heating the mixture of gases to a temperature of greater than about 400.degree. C. and less than about 1000.degree. C. before the step of flowing the mixture of gases past the membrane. The mixture of gases may include ammonia. The ammonia typically is decomposed to provide nitrogen and hydrogen using a catalyst such as nickel. The catalyst may be placed inside the tubular ceramic support. The mixture of gases may be supplied by an industrial process such as the mixture of exhaust gases from the IGCC process.

  18. Hydrogen-selective membrane

    DOE Patents [OSTI]

    Collins, J.P.; Way, J.D.

    1995-09-19

    A hydrogen-selective membrane comprises a tubular porous ceramic support having a palladium metal layer deposited on an inside surface of the ceramic support. The thickness of the palladium layer is greater than about 10 {micro}m but typically less than about 20 {micro}m. The hydrogen permeation rate of the membrane is greater than about 1.0 moles/m{sup 2}s at a temperature of greater than about 500 C and a transmembrane pressure difference of about 1,500 kPa. Moreover, the hydrogen-to-nitrogen selectivity is greater than about 600 at a temperature of greater than about 500 C and a transmembrane pressure of about 700 kPa. Hydrogen can be separated from a mixture of gases using the membrane. The method may include the step of heating the mixture of gases to a temperature of greater than about 400 C and less than about 1000 C before the step of flowing the mixture of gases past the membrane. The mixture of gases may include ammonia. The ammonia typically is decomposed to provide nitrogen and hydrogen using a catalyst such as nickel. The catalyst may be placed inside the tubular ceramic support. The mixture of gases may be supplied by an industrial process such as the mixture of exhaust gases from the IGCC process. 9 figs.

  19. Hydrogen production from carbonaceous material

    DOE Patents [OSTI]

    Lackner, Klaus S.; Ziock, Hans J.; Harrison, Douglas P.

    2004-09-14

    Hydrogen is produced from solid or liquid carbon-containing fuels in a two-step process. The fuel is gasified with hydrogen in a hydrogenation reaction to produce a methane-rich gaseous reaction product, which is then reacted with water and calcium oxide in a hydrogen production and carbonation reaction to produce hydrogen and calcium carbonate. The calcium carbonate may be continuously removed from the hydrogen production and carbonation reaction zone and calcined to regenerate calcium oxide, which may be reintroduced into the hydrogen production and carbonation reaction zone. Hydrogen produced in the hydrogen production and carbonation reaction is more than sufficient both to provide the energy necessary for the calcination reaction and also to sustain the hydrogenation of the coal in the gasification reaction. The excess hydrogen is available for energy production or other purposes. Substantially all of the carbon introduced as fuel ultimately emerges from the invention process in a stream of substantially pure carbon dioxide. The water necessary for the hydrogen production and carbonation reaction may be introduced into both the gasification and hydrogen production and carbonation reactions, and allocated so as transfer the exothermic heat of reaction of the gasification reaction to the endothermic hydrogen production and carbonation reaction.

  20. Final Scientifc Report - Hydrogen Education State Partnership Project

    SciTech Connect (OSTI)

    Leon, Warren

    2012-02-03

    Under the leadership of the Department of Energy Hydrogen and Fuel Cells program, Clean Energy States Alliance (CESA) educated and worked with state leaders to encourage wider deployment of fuel cell and hydrogen technologies. Through outreach to state policymakers, legislative leaders, clean energy funds, energy agencies, and public utility commissions, CESA worked to accomplish the following objectives of this project: 1. Provide information and technical assistance to state policy leaders and state renewable energy programs in the development of effective hydrogen fuel cell programs. 2. Identify and foster hydrogen program best practices. 3. Identify and promote strategic opportunities for states and the Department of Energy (DOE) to advance hydrogen technology deployment through partnerships, collaboration, and targeted activities. Over the three years of this project, CESA, with our partner National Conference of State Legislatures (NCSL), was able to provide credible information on fuel cell policies, finance, and technical assistance to hundreds of state officials and other stakeholders. CESA worked with its membership network to effectively educate state clean energy policymakers, program managers, and decision makers about fuel cell and hydrogen technologies and the efforts by states to advance those technologies. With the assistance of NCSL, CESA gained access to an effective forum for outreach and communication with state legislators from all 50 states on hydrogen issues and policies. This project worked to educate policymakers and stakeholders with the potential to develop and deploy stationary and portable fuel cell technologies.

  1. Comments on liquid hydrogen absorbers for MICE

    E-Print Network [OSTI]

    Green, Michael A.

    2003-01-01

    SCMAG-798 Comments on Liquid Hydrogen Absorbers for MICEshown in Figure 1. Three liquid hydrogen absorbers are shownthe RF Cavities, the Liquid Hydrogen Absorbers, the Central

  2. Fuel Cell & Hydrogen Technologies | Clean Energy | ORNL

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

    Storage - Storage of hydrogen (or its chemical precursors) within the distribution system Fuel Cells - Conversion of hydrogen to electrical power; use of hydrogen to power...

  3. National Hydrogen Energy Roadmap | Department of Energy

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

    National Hydrogen Energy Roadmap National Hydrogen Energy Roadmap This roadmap provides a blueprint for the coordinated, long-term, public and private efforts required for hydrogen...

  4. Hydrogen Storage Research and Development Activities | Department...

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

    Hydrogen Storage Research and Development Activities Hydrogen Storage Research and Development Activities DOE's hydrogen storage research and development (R&D) activities are aimed...

  5. Liquid Hydrogen Delivery | Department of Energy

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

    Liquid Hydrogen Delivery Liquid Hydrogen Delivery Hydrogen is most commonly transported and delivered as a liquid when high-volume transport is needed in the absence of pipelines....

  6. Hydrogen Fuel Quality - Focus: Analytical Methods Development...

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

    Fuel Quality - Focus: Analytical Methods Development & Hydrogen Fuel Quality Results Hydrogen Fuel Quality - Focus: Analytical Methods Development & Hydrogen Fuel Quality Results...

  7. Combinatorial Approach for Hydrogen Storage Materials (presentation...

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

    Approach for Hydrogen Storage Materials (presentation) Combinatorial Approach for Hydrogen Storage Materials (presentation) Presented at the U.S. Department of Energy's Hydrogen...

  8. Hydrogen Refueling Station Costs in Shanghai

    E-Print Network [OSTI]

    Weinert, Jonathan X.; Shaojun, Liu; Ogden, J; Jianxin, Ma

    2006-01-01

    high-pressure stationary hydrogen storage tanks. The storage10] reviewed the hydrogen storage and the delivery cost forwhich applies to hydrogen storage vessels and compressors.

  9. Hydrogen refueling station costs in Shanghai

    E-Print Network [OSTI]

    Weinert, Jonathan X.; Shaojun, Liu; Ogden, Joan M; Jianxin, Ma

    2007-01-01

    N I [10] reviewed the hydrogen storage and the delivery costwhich applies to hydrogen storage vessels and compressors.high-pressure gaseous hydrogen storage contain- ers, and a

  10. Hydrogen Refueling Station Costs in Shanghai

    E-Print Network [OSTI]

    Weinert, Jonathan X.; Shaojun, Liu; Ogden, Joan M; Jianxin, Ma

    2006-01-01

    10] reviewed the hydrogen storage and the delivery cost forwhich applies to hydrogen storage vessels and compressors.high-pressure gaseous hydrogen storage containers, and a

  11. Hydrogen & Our Energy Future | Department of Energy

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

    Energy Future Hydrogen & Our Energy Future DOE overview of hydrogen fuel initiative and hydrogen production, delivery and storate hydrogenenergyfutureweb.pdf More Documents &...

  12. Renewable Hydrogen From Wind in California

    E-Print Network [OSTI]

    Bartholomy, Obadiah

    2005-01-01

    Suitability for Hydrogen Production in the Sacramento Area” Renewable Energy  for Hydrogen Production in Californiamodel of renewable hydrogen production in California, which

  13. Hydrogen production from microbial strains

    SciTech Connect (OSTI)

    Harwood, Caroline S; Rey, Federico E

    2012-09-18

    The present invention is directed to a method of screening microbe strains capable of generating hydrogen. This method involves inoculating one or more microbes in a sample containing cell culture medium to form an inoculated culture medium. The inoculated culture medium is then incubated under hydrogen producing conditions. Once incubating causes the inoculated culture medium to produce hydrogen, microbes in the culture medium are identified as candidate microbe strains capable of generating hydrogen. Methods of producing hydrogen using one or more of the microbial strains identified as well as the hydrogen producing strains themselves are also disclosed.

  14. Materials for the scavenging of hydrogen at high temperatures

    DOE Patents [OSTI]

    Shepodd, T.J.; Phillip, B.L.

    1997-04-29

    A hydrogen getter composition is described 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 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 fluoropolymers, 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. 7 figs.

  15. Materials for the scavenging of hydrogen at high temperatures

    DOE Patents [OSTI]

    Shepodd, T.J.; Phillip, B.L.

    1997-12-30

    A hydrogen getter composition is described 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 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 fluoropolymers, 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. 7 figs.

  16. A smooth transition to hydrogen transportation fuel

    SciTech Connect (OSTI)

    Berry, G.D.; Smith, J.R.; Schock, R.N.

    1995-04-14

    The goal of this work is to examine viable near-term infrastructure options for a transition to hydrogen fueled vehicles and to suggest profitable directions for technology development. The authors have focused in particular on the contrasting options of decentralized production using the existing energy distribution network, and centralized production of hydrogen with a large-scale infrastructure. Delivered costs have been estimated using best available industry cost and deliberately conservative economic assumptions. The sensitivities of these costs have then been examined for three small-scale scenarios: (1) electrolysis at the home for one car, and production at the small station scale (300 cars/day), (2) conventional alkaline electrolysis and (3) steam reforming of natural gas. All scenarios assume fueling a 300 mile range vehicle with 3.75 kg. They conclude that a transition appears plausible, using existing energy distribution systems, with home electrolysis providing fuel costing 7.5 to 10.5{cents}/mile, station electrolysis 4.7 to 7.1{cents}/mile, and steam reforming 3.7 to 4.7{cents}/mile. The average car today costs about 6{cents}/mile to fuel. Furthermore, analysis of liquid hydrogen delivered locally by truck from central processing plants can also be competitive at costs as low as 4{cents}/mile. These delivered costs are equal to $30 to $70 per GJ, LHV. Preliminary analysis indicates that electricity transmission costs favor this method of distributing energy, until very large (10 GW) hydrogen pipelines are installed. This indicates that significant hydrogen pipeline distribution will be established only when significant markets have developed.

  17. Hydrogen: Fueling the Future

    SciTech Connect (OSTI)

    Leisch, Jennifer

    2007-02-27

    As our dependence on foreign oil increases and concerns about global climate change rise, the need to develop sustainable energy technologies is becoming increasingly significant. Worldwide energy consumption is expected to double by the year 2050, as will carbon emissions along with it. This increase in emissions is a product of an ever-increasing demand for energy, and a corresponding rise in the combustion of carbon containing fossil fuels such as coal, petroleum, and natural gas. Undisputable scientific evidence indicates significant changes in the global climate have occurred in recent years. Impacts of climate change and the resulting atmospheric warming are extensive, and know no political or geographic boundaries. These far-reaching effects will be manifested as environmental, economic, socioeconomic, and geopolitical issues. Offsetting the projected increase in fossil energy use with renewable energy production will require large increases in renewable energy systems, as well as the ability to store and transport clean domestic fuels. Storage and transport of electricity generated from intermittent resources such as wind and solar is central to the widespread use of renewable energy technologies. Hydrogen created from water electrolysis is an option for energy storage and transport, and represents a pollution-free source of fuel when generated using renewable electricity. The conversion of chemical to electrical energy using fuel cells provides a high efficiency, carbon-free power source. Hydrogen serves to blur the line between stationary and mobile power applications, as it can be used as both a transportation fuel and for stationary electricity generation, with the possibility of a distributed generation energy infrastructure. Hydrogen and fuel cell technologies will be presented as possible pollution-free solutions to present and future energy concerns. Recent hydrogen-related research at SLAC in hydrogen production, fuel cell catalysis, and hydrogen storage will be highlighted in this seminar.

  18. Hydrogen and Sulfur Production from Hydrogen Sulfide Wastes 

    E-Print Network [OSTI]

    Harkness, J.; Doctor, R. D.

    1993-01-01

    treatment technologies widely used in the natural-gas industry. Laboratory-scale experiments with pure hydrogen sulfide indicate that conversions exceeding 90% are possible with appropriate reactor design and that the energy required to dissociate hydrogen...

  19. Green Hydrogen Company | 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'SHeavy ElectricalsFTL SolarGate SolarGijeon WintecWIND NetworkHydrogen

  20. Thin film hydrogen sensor

    DOE Patents [OSTI]

    Cheng, Y.T.; Poli, A.A.; Meltser, M.A.

    1999-03-23

    A thin film hydrogen sensor includes a substantially flat ceramic substrate with first and second planar sides and a first substrate end opposite a second substrate end; a thin film temperature responsive resistor on the first planar side of the substrate proximate to the first substrate end; a thin film hydrogen responsive metal resistor on the first planar side of the substrate proximate to the fist substrate end and proximate to the temperature responsive resistor; and a heater on the second planar side of the substrate proximate to the first end. 5 figs.

  1. Thin film hydrogen sensor

    DOE Patents [OSTI]

    Cheng, Yang-Tse (Rochester Hills, MI); Poli, Andrea A. (Livonia, MI); Meltser, Mark Alexander (Pittsford, NY)

    1999-01-01

    A thin film hydrogen sensor, includes: a substantially flat ceramic substrate with first and second planar sides and a first substrate end opposite a second substrate end; a thin film temperature responsive resistor on the first planar side of the substrate proximate to the first substrate end; a thin film hydrogen responsive metal resistor on the first planar side of the substrate proximate to the fist substrate end and proximate to the temperature responsive resistor; and a heater on the second planar side of the substrate proximate to the first end.

  2. The hydrogen hybrid option

    SciTech Connect (OSTI)

    Smith, J.R.

    1993-10-15

    The energy efficiency of various piston engine options for series hybrid automobiles are compared with conventional, battery powered electric, and proton exchange membrane (PEM) fuel cell hybrid automobiles. Gasoline, compressed natural gas (CNG), and hydrogen are considered for these hybrids. The engine and fuel comparisons are done on a basis of equal vehicle weight, drag, and rolling resistance. The relative emissions of these various fueled vehicle options are also presented. It is concluded that a highly optimized, hydrogen fueled, piston engine, series electric hybrid automobile will have efficiency comparable to a similar fuel cell hybrid automobile and will have fewer total emissions than the battery powered vehicle, even without a catalyst.

  3. The JET Hydrogen-Oxygen Recombination Sensor – A Safety Device for Hydrogen Isotope Processing Systems

    E-Print Network [OSTI]

    The JET Hydrogen-Oxygen Recombination Sensor – A Safety Device for Hydrogen Isotope Processing Systems

  4. Process Of Bonding Copper And Tungsten

    DOE Patents [OSTI]

    Slattery, Kevin T. (St. Charles, MO); Driemeyer, Daniel E. (Manchester, MO); Davis, John W. (Ballwin, MO)

    2000-07-18

    Process for bonding a copper substrate to a tungsten substrate by providing a thin metallic adhesion promoting film bonded to a tungsten substrate and a functionally graded material (FGM) interlayer bonding the thin metallic adhesion promoting film to the copper substrate. The FGM interlayer is formed by sintering a stack of individual copper and tungsten powder blend layers having progressively higher copper content/tungsten content, by volume, ratio values in successive powder blend layers in a lineal direction extending from the tungsten substrate towards the copper substrate. The resulting copper to tungsten joint well accommodates the difference in the coefficient of thermal expansion of the materials.

  5. Probing the Room Temperature Spatial Distribution of Hydrogen in Nanoporous Carbon by Use of Small-Angle Neutron Scattering

    SciTech Connect (OSTI)

    Tsao, Cheng-Si [Massachusetts Institute of Technology (MIT); Li, Mingda [ORNL; Zhang, Yang [ORNL; Leao, Juscelino B [ORNL; Chiang, Wei-Shan [ORNL; Chung, Tsui-Yun [Institute of Nuclear Energy Research, Taiwan; Tzeng, Yi-Ren [Institute of Nuclear Energy Research, Taiwan; Chen, Sow-hsin H [ORNL

    2010-01-01

    The spatial distribution of hydrogen physically adsorbed in a nanoporous carbon at room temperature (RT) as a function of H2 gas pressure is investigated for the first time using small-angle neutron scattering (SANS). A hierarchical pore structure consisting of micropores and a fractal mesopore network of the used activated carbon is also studied to correlate the relationship between the spatial distribution of hydrogen and the pore confinement. The cylinder-like cluster of aggregated hydrogen is formed and is confined in the disklike micropore. The evolution of spatial structures of adsorbed hydrogen with hydrogen pressure is elucidated. A direct experimental observation of the spatial distribution and the behavior of hydrogen adsorbed in the porous materials at RT is still scarce to date. The analysis results obtained by SANS provide new information for the future investigations of the RT storage mechanism of hydrogen in the nanoporous materials developed for the purpose of on-board hydrogen storage.

  6. Atomically Bonded Transparent Superhydrophobic Coatings

    SciTech Connect (OSTI)

    Aytug, Tolga

    2015-08-01

    Maintaining clarity and avoiding the accumulation of water and dirt on optically transparent surfaces such as US military vehicle windshields, viewports, periscope optical head windows, and electronic equipment cover glasses are critical to providing a high level of visibility, improved survivability, and much-needed safety for warfighters in the field. Through a combination of physical vapor deposition techniques and the exploitation of metastable phase separation in low-alkali borosilicate, a novel technology was developed for the fabrication of optically transparent, porous nanostructured silica thin film coatings that are strongly bonded to glass platforms. The nanotextured films, initially structurally superhydrophilic, exhibit superior superhydrophobicity, hence antisoiling ability, following a simple but robust modification in surface chemistry. The surfaces yield water droplet contact angles as high as 172°. Moreover, the nanostructured nature of these coatings provides increased light scattering in the UV regime and reduced reflectivity (i.e., enhanced transmission) over a broad range of the visible spectrum. In addition to these functionalities, the coatings exhibit superior mechanical resistance to abrasion and are thermally stable to temperatures approaching 500°C. The overall process technology relies on industry standard equipment and inherently scalable manufacturing processes and demands only nontoxic, naturally abundant, and inexpensive base materials. Such coatings, applied to the optical components of current and future combat equipment and military vehicles will provide a significant strategic advantage for warfighters. The inherent self-cleaning properties of such superhydrophobic coatings will also mitigate biofouling of optical windows exposed to high-humidity conditions and can help decrease repair/replacement costs, reduce maintenance, and increase readiness by limiting equipment downtime.

  7. Tubulin bond energies and microtubule biomechanics determined from nanoindentation in silico

    E-Print Network [OSTI]

    Kononova, Olga; Theisen, Kelly E; Marx, Kenneth A; Dima, Ruxandra I; Ataullakhanov, Fazly I; Grishchuk, Ekaterina L; Barsegov, Valeri

    2015-01-01

    Microtubules, the primary components of the chromosome segregation machinery, are stabilized by longitudinal and lateral non-covalent bonds between the tubulin subunits. However, the thermodynamics of these bonds and the microtubule physico-chemical properties are poorly understood. Here, we explore the biomechanics of microtubule polymers using multiscale computational modeling and nanoindentations in silico of a contiguous microtubule fragment. A close match between the simulated and experimental force-deformation spectra enabled us to correlate the microtubule biomechanics with dynamic structural transitions at the nanoscale. Our mechanical testing revealed that the compressed MT behaves as a system of rigid elements interconnected through a network of lateral and longitudinal elastic bonds. The initial regime of continuous elastic deformation of the microtubule is followed by the transition regime, during which the microtubule lattice undergoes discrete structural changes, which include first the reversib...

  8. Hydrogen Distribution and Delivery Infrastructure

    Fuel Cell Technologies Publication and Product Library (EERE)

    This 2-page fact sheet provides a brief introduction to hydrogen delivery technologies. Intended for a non-technical audience, it explains how hydrogen is transported and delivered today, the challen

  9. Hydrogen Delivery Infrastructure Options Analysis

    Fuel Cell Technologies Publication and Product Library (EERE)

    This report, by the Nexant team, documents an in-depth analysis of seven hydrogen delivery options to identify the most cost-effective hydrogen infrastructure for the transition and long term. The pro

  10. Oxidation resistant organic hydrogen getters

    DOE Patents [OSTI]

    Shepodd, Timothy J. (Livermore, CA); Buffleben, George M. (Tracy, CA)

    2008-09-09

    A composition for removing hydrogen from an atmosphere, comprising a mixture of a polyphenyl ether and a hydrogenation catalyst, preferably a precious metal catalyst, and most preferably Pt. This composition is stable in the presence of oxygen, will not polymerize or degrade upon exposure to temperatures in excess of 200.degree. C., or prolonged exposure to temperatures in the range of 100-300.degree. C. Moreover, these novel hydrogen getter materials can be used to efficiently removing hydrogen from mixtures of hydrogen/inert gas (e.g., He, Ar, N.sub.2), hydrogen/ammonia atmospheres, such as may be encountered in heat exchangers, and hydrogen/carbon dioxide atmospheres. Water vapor and common atmospheric gases have no adverse effect on the ability of these getter materials to absorb hydrogen.

  11. Hydrogen Storage Technical Team Roadmap

    SciTech Connect (OSTI)

    2013-06-01

    The mission of the Hydrogen Storage Technical Team is to accelerate research and innovation that will lead to commercially viable hydrogen-storage technologies that meet the U.S. DRIVE Partnership goals.

  12. New Bond Helps Toledo, Ohio, Expand Financing Pool | Department...

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

    New Bond Helps Toledo, Ohio, Expand Financing Pool New Bond Helps Toledo, Ohio, Expand Financing Pool The logo for Better Buildings Northwest Ohio, Toleco Lucas County Port...

  13. Qualified Energy Conservation Bonds (QECBs) & New Clean Renewable...

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

    conservation bond and new clean renewable energy bonds, including characteristics, mechanics, allocated volume, and other information. Author: U.S. Department of Energy...

  14. Using Qualified Energy Conservation Bonds for Public Building...

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

    Bonds for Public Building Upgrades: Reducing Energy Bills in the City of Philadelphia Using Qualified Energy Conservation Bonds for Public Building Upgrades: Reducing...

  15. Review of Direct Metal Bonding for Microelectronic Interconnections

    E-Print Network [OSTI]

    Zhang, G.G.

    Microelectronic interconnections require advanced joining techniques. Direct metal bonding methods, which include thercomsonic and thermocompression bonding, offer remarkable advantages over soldering and adhesives joining. ...

  16. Extracting Hydrogen Electricity from

    E-Print Network [OSTI]

    . In the United States, energy security motivates the de- velopment of previously untapped sources of oil as well in vehicles. Hydrogen is considered a mobile source of energy, but it must have renewable starting materials as new energy sources. Even if oil and fos- sil fuel production does not reach an international crisis

  17. Resistive hydrogen sensing element

    DOE Patents [OSTI]

    Lauf, Robert J. (Oak Ridge, TN)

    2000-01-01

    Systems and methods are described for providing a hydrogen sensing element with a more robust exposed metallization by application of a discontinuous or porous overlay to hold the metallization firmly on the substrate. An apparatus includes: a substantially inert, electrically-insulating substrate; a first Pd containing metallization deposited upon the substrate and completely covered by a substantially hydrogen-impermeable layer so as to form a reference resistor on the substrate; a second Pd containing metallization deposited upon the substrate and at least a partially accessible to a gas to be tested, so as to form a hydrogen-sensing resistor; a protective structure disposed upon at least a portion of the second Pd containing metallization and at least a portion of the substrate to improve the attachment of the second Pd containing metallization to the substrate while allowing the gas to contact said the second Pd containing metallization; and a resistance bridge circuit coupled to both the first and second Pd containing metallizations. The circuit determines the difference in electrical resistance between the first and second Pd containing metallizations. The hydrogen concentration in the gas may be determined. The systems and methods provide advantages because adhesion is improved without adversely effecting measurement speed or sensitivity.

  18. Strategy for the Integration of Hydrogen as a Vehicle Fuel into the Existing Natural Gas Vehicle Fueling Infrastructure of the Interstate Clean Transportation Corridor Project: 22 April 2004--31 August 2005

    SciTech Connect (OSTI)

    Gladstein, Neandross and Associates

    2005-09-01

    Evaluates opportunities to integrate hydrogen into the fueling stations of the Interstate Clean Transportation Corridor--an existing network of LNG fueling stations in California and Nevada.

  19. Webinar: Hydrogen Storage Materials Requirements

    Broader source: Energy.gov [DOE]

    Video recording and text version of the webinar titled, Hydrogen Storage Materials Requirements, originally presented on June 25, 2013.

  20. California Hydrogen Infrastructure Project

    SciTech Connect (OSTI)

    Edward C. Heydorn

    2013-03-12

    Air Products and Chemicals, Inc. has completed a comprehensive, multiyear project to demonstrate a hydrogen infrastructure in California. The specific primary objective of the project was to demonstrate a model of a ���¢��������real-world���¢������� retail hydrogen infrastructure and acquire sufficient data within the project to assess the feasibility of achieving the nation���¢��������s hydrogen infrastructure goals. The project helped to advance hydrogen station technology, including the vehicle-to-station fueling interface, through consumer experiences and feedback. By encompassing a variety of fuel cell vehicles, customer profiles and fueling experiences, this project was able to obtain a complete portrait of real market needs. The project also opened its stations to other qualified vehicle providers at the appropriate time to promote widespread use and gain even broader public understanding of a hydrogen infrastructure. The project engaged major energy companies to provide a fueling experience similar to traditional gasoline station sites to foster public acceptance of hydrogen. Work over the course of the project was focused in multiple areas. With respect to the equipment needed, technical design specifications (including both safety and operational considerations) were written, reviewed, and finalized. After finalizing individual equipment designs, complete station designs were started including process flow diagrams and systems safety reviews. Material quotes were obtained, and in some cases, depending on the project status and the lead time, equipment was placed on order and fabrication began. Consideration was given for expected vehicle usage and station capacity, standard features needed, and the ability to upgrade the station at a later date. In parallel with work on the equipment, discussions were started with various vehicle manufacturers to identify vehicle demand (short- and long-term needs). Discussions included identifying potential areas most suited for hydrogen fueling stations with a focus on safe, convenient, fast-fills. These potential areas were then compared to and overlaid with suitable sites from various energy companies and other potential station operators. Work continues to match vehicle needs with suitable fueling station locations. Once a specific site was identified, the necessary agreements could be completed with the station operator and expected station users. Detailed work could then begin on the site drawings, permits, safety procedures and training needs. Permanent stations were successfully installed in Irvine (delivered liquid hydrogen), Torrance (delivered pipeline hydrogen) and Fountain Valley (renewable hydrogen from anaerobic digester gas). Mobile fueling stations were also deployed to meet short-term fueling needs in Long Beach and Placerville. Once these stations were brought online, infrastructure data was collected and reported to DOE using Air Products���¢�������� Enterprise Remote Access Monitoring system. Feedback from station operators was incorporated to improve the station user���¢��������s fueling experience.