Application of Crunch-Flow Routines to Constrain Present and Past Carbon Fluxes at Gas-Hydrate Bearing Sites

Energy Technology Data Exchange (ETDEWEB)

Torres, Marta [Oregon State Univ., Corvallis, OR (United States). College of Earth, Ocean, and Atmospheric Sciences

2014-01-31

In November 2012, Oregon State University initiated the project entitled: Application of Crunch-Flow routines to constrain present and past carbon fluxes at gas-hydrate bearing sites. Within this project we developed Crunch-Flow based modeling modules that include important biogeochemical processes that need to be considered in gas hydrate environments. Our modules were applied to quantify carbon cycling in present and past systems, using data collected during several DOE-supported drilling expeditions, which include the Cascadia margin in US, Ulleung Basin in South Korea, and several sites drilled offshore India on the Bay of Bengal and Andaman Sea. Specifically, we completed modeling efforts that: 1) Reproduce the compositional and isotopic profiles observed at the eight drilled sites in the Ulleung Basin that constrain and contrast the carbon cycling pathways at chimney (high methane flux) and non-chimney sites (low methane, advective systems); 2) Simulate the Ba record in the sediments to quantify the past dynamics of methane flux in the southern Hydrate Ridge, Cascadia margin; and 3) Provide quantitative estimates of the thickness of individual mass transport deposits (MTDs), time elapsed after the MTD event, rate of sulfate reduction in the MTD, and time required to reach a new steady state at several sites drilled in the Krishna-Godavari (K-G) Basin off India. In addition we developed a hybrid model scheme by coupling a home-made MATLAB code with CrunchFlow to address the methane transport and chloride enrichment at the Ulleung Basins chimney sites, and contributed the modeling component to a study focusing on pore-scale controls on gas hydrate distribution in sediments from the Andaman Sea. These efforts resulted in two manuscripts currently under review, and contributed the modeling component of another pare, also under review. Lessons learned from these efforts are the basis of a mini-workshop to be held at Oregon State University (Feb 2014) to instruct

Site-Dependent Environmental Impacts of Industrial Hydrogen Production by Alkaline Water Electrolysis

Directory of Open Access Journals (Sweden)

Jan Christian Koj

2017-06-01

Full Text Available Industrial hydrogen production via alkaline water electrolysis (AEL is a mature hydrogen production method. One argument in favor of AEL when supplied with renewable energy is its environmental superiority against conventional fossil-based hydrogen production. However, today electricity from the national grid is widely utilized for industrial applications of AEL. Also, the ban on asbestos membranes led to a change in performance patterns, making a detailed assessment necessary. This study presents a comparative Life Cycle Assessment (LCA using the GaBi software (version 6.115, thinkstep, Leinfelden-Echterdingen, Germany, revealing inventory data and environmental impacts for industrial hydrogen production by latest AELs (6 MW, Zirfon membranes in three different countries (Austria, Germany and Spain with corresponding grid mixes. The results confirm the dependence of most environmental effects from the operation phase and specifically the site-dependent electricity mix. Construction of system components and the replacement of cell stacks make a minor contribution. At present, considering the three countries, AEL can be operated in the most environmentally friendly fashion in Austria. Concerning the construction of AEL plants the materials nickel and polytetrafluoroethylene in particular, used for cell manufacturing, revealed significant contributions to the environmental burden.

Active Edge Sites Engineering in Nickel Cobalt Selenide Solid Solutions for Highly Efficient Hydrogen Evolution

KAUST Repository

Xia, Chuan

2017-01-06

An effective multifaceted strategy is demonstrated to increase active edge site concentration in NiCoSe solid solutions prepared by in situ selenization process of nickel cobalt precursor. The simultaneous control of surface, phase, and morphology result in as-prepared ternary solid solution with extremely high electrochemically active surface area (C = 197 mF cm), suggesting significant exposure of active sites in this ternary compound. Coupled with metallic-like electrical conductivity and lower free energy for atomic hydrogen adsorption in NiCoSe, identified by temperature-dependent conductivities and density functional theory calculations, the authors have achieved unprecedented fast hydrogen evolution kinetics, approaching that of Pt. Specifically, the NiCoSe solid solutions show a low overpotential of 65 mV at -10 mV cm, with onset potential of mere 18 mV, an impressive small Tafel slope of 35 mV dec, and a large exchange current density of 184 μA cm in acidic electrolyte. Further, it is shown that the as-prepared NiCoSe solid solution not only works very well in acidic electrolyte but also delivers exceptional hydrogen evolution reaction (HER) performance in alkaline media. The outstanding HER performance makes this solid solution a promising candidate for mass hydrogen production.

Hydrogen: a new resource for the Venice industrial area

International Nuclear Information System (INIS)

Giorgio Mattiello

2006-01-01

Hydrogen Park is based in Marghera, inside the Venice Municipality, where it is produced the 40% of the Italian production of hydrogen, as by-product of industrial processes. This availability gives the possibility to develop and to test new technologies based on hydrogen without the gas generation constrain. The Company deal is to coordinate the partners activities to utilize the Hydrogen resources available in Marghera. (authors)

Probing the Watson-Crick, wobble, and sugar-edge hydrogen bond sites of uracil and thymine.

Science.gov (United States)

Müller, Andreas; Frey, Jann A; Leutwyler, Samuel

2005-06-16

The nucleobases uracil (U) and thymine (T) offer three hydrogen-bonding sites for double H-bond formation via neighboring N-H and C=O groups, giving rise to the Watson-Crick, wobble and sugar-edge hydrogen bond isomers. We probe the hydrogen bond properties of all three sites by forming hydrogen bonded dimers of U, 1-methyluracil (1MU), 3-methyluracil (3MU), and T with 2-pyridone (2PY). The mass- and isomer-specific S1 origins exhibit large spectral blue shifts relative to the 2PY monomer. Ab initio CIS calculations of the spectral shifts of the different hydrogen-bonded dimers show a linear correlation with experiment. This correlation allows us to identify the R2PI spectra of the weakly populated Watson-Crick and wobble isomers of both 2PY.U and 2PY.T. (3) PW91 density functional calculation of the ground-state binding and dissociation energies De and D0 are in agreement with the assignment of the dominant hydrogen bond isomers of 2PY.U, 2PY.3MU and 2PY.T as the sugar-edge form. For 2PY.U, 2PY.T and 2PY.1MU the measured wobble:Watson-Crick:sugar-edge isomer ratios are in good agreement with the calculated ratios, based on the ab initio dissociation energies and gas-phase statistical mechanics. The Watson-Crick and wobble isomers are thereby determined to be several kcal/mol less strongly bound than the sugar-edge isomers. The 36 observed intermolecular frequencies of the nine different H-bonded isomers give detailed insight into the intermolecular force field.

Constrained reaction volume approach for studying chemical kinetics behind reflected shock waves

KAUST Repository

Hanson, Ronald K.; Pang, Genny A.; Chakraborty, Sreyashi; Ren, Wei; Wang, Shengkai; Davidson, David Frank

2013-01-01

We report a constrained-reaction-volume strategy for conducting kinetics experiments behind reflected shock waves, achieved in the present work by staged filling in a shock tube. Using hydrogen-oxygen ignition experiments as an example, we

Understanding hydrogen sorption in a metal-organic framework with open-metal sites and amide functional groups

KAUST Repository

Pham, Tony T.

2013-05-09

Grand canonical Monte Carlo (GCMC) studies of the mechanism of hydrogen sorption in an rht-MOF known as Cu-TPBTM are presented. The MOF is a decorated/substituted isostructural analogue to the unembellished rht-MOF, PCN-61, that was studied previously [ Forrest, K. A.J. Phys. Chem. C 2012, 116, 15538-15549. ]. The simulations were performed using three different hydrogen potentials of increasing complexity. Simulated hydrogen sorption isotherms and calculated isosteric heat of adsorption, Qst, values were in excellent agreement with the reported experimental data for only a polarizable model in one of four experimentally observed crystal structure configurations. The study demonstrates the ability of modeling to distinguish the differential sorption of distinct strucures; one configuration is found to be dominant due to favorable interactions with substrates. In addition, it was discovered that the presence of polar amide groups had a significant effect on the electrostatics of the Cu2+ ions and directs the low-pressure physisorption of hydrogen in the MOF. This is in contrast to what was observed in PCN-61, where an exterior copper ion had a higher relative charge and was the favored loading site. This tunability of the electrostatics of the copper ions via chemical substitution on the MOF framework can be explained by the presence of the negatively charged oxygen atom of the amide group that causes the interior Cu2+ ion to exhibit a higher positive charge through an inductive effect. Further, control simulations, taking advantage of the flexibility afforded by theoretical modeling, include artificially modified charges for both Cu2+ ions chosen equal to or with a higher charge on the exterior Cu2+ ion. This choice resulted in distinctly different hydrogen sorption characteristics in Cu-TPBTM with no direct sorption on the open-metal sites. Thus, this study demonstrates both the tunable nature of MOF platforms and the possibility for rational design of sorption

Hydrogen isotope separation experience at the Savannah River Site

International Nuclear Information System (INIS)

Lee, M.W.

1993-01-01

Savannah River Site (SRS) is a sole producer of tritium for US Weapons Program. SRS has built Facilities, developed the tritium handling processes, and operated safely for the last forty years. Tritium is extracted from the irradiated reactor target, purified, mixed with deuterium, and loaded to the booster gas bottle in the weapon system for limited lifetime. Tritium is recovered from the retired bottle and recycled. Newly produced tritium is branded into the recycled tritium. One of the key process is the hydrogen isotope separation that tritium is separated from deuterium and protium. Several processes have been used for the hydrogen isotope separation at SRS: Thermal Diffusion Column (TD), Batch Cryogenic Still (CS), and Batch Chromatography called Fractional Sorption (FS). TD and CS requires straight vertical columns. The overall system separation factor depends on the length of the column. These are three story building high and difficult to put in glove box. FS is a batch process and slow operation. An improved continuous chromatographic process called Thermal Cycling Absorption Process (TCAP) has been developed. It is small enough to be about to put in a glove box yet high capacity comparable to CS. The SRS tritium purification processes can be directly applicable to the Fusion Fuel Cycle System of the fusion reactor

Trapping and detrapping of hydrogen in graphite materials exposed to hydrogen gas

International Nuclear Information System (INIS)

Atsumi, Hisao; Iseki, Michio; Shikama, Tatsuo.

1994-01-01

Measurements of hydrogen solubility have been performed for several unirradiated and neutron-irradiated graphite (and CFC) samples at temperatures between 973 and 1323 K under a ∼10 kPa hydrogen atmosphere. The hydrogen dissolution process has been studied and it is discussed here. The values of hydrogen solubility vary substantially among the samples up to about a factor of 16. A strong correlation has been observed between the values of hydrogen solubility and the degrees of graphitization determined by X-ray diffraction technique. The relation can be extended even for the neutron irradiated samples. Hydrogen dissolution into graphite can be explained with the trapping of hydrogen at defect sites (e.g. dangling carbon bonds) considering an equilibrium reaction between hydrogen molecules and the trapping sites. The migration of hydrogen in graphite is speculated to result from a sequence of detrapping and retrapping events with high energy activation processes. (author)

Fabrication of (PPC/NCC)/PVA composites with inner-outer double constrained structure and improved glass transition temperature.

Science.gov (United States)

Cui, Shaoying; Li, Li; Wang, Qi

2018-07-01

Improving glass transition temperature (T g ) and mechanical property of the environment-friendly poly(propylene carbonate) via intermacromolecular complexation through hydrogen bonding is attractive and of great importance. A novel and effective strategy to prepare (polypropylene carbonate/nanocrystalline cellulose)/polyvinyl alcohol ((PPC/NCC)/PVA) composites with inner-outer double constrained structure was reported in this work. Outside the PPC phase, PVA, as a strong skeleton at microscale, could constrain the movement of PPC molecular chains by forming hydrogen bonding with PPC at the interface of PPC and PVA phases; inside the PPC phase, the rod-like NCC could restrain the flexible molecular chains of PPC at nanoscale by forming multi-hydrogen bonding with PPC. Under the synergistic effect of this novel inner-outer double constrained structure, T g , mechanical properties and thermal stability of (PPC/NCC)/PVA composite were significantly increased, e.g. T g of the composite researched the maximum value of 49.6 °C, respectively 15.6 °C, 5.7 °C and 4.2 °C higher than that of PPC, PPC/NCC and PPC/PVA composite. Copyright © 2018 Elsevier Ltd. All rights reserved.

Combining Ru, Ni and Ni(OH){sub 2} active sites for improving catalytic performance in benzene hydrogenation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Lihua, E-mail: lihuazhu@stu.xmu.edu.cn [School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, Jiang Xi (China); Department of Chemical and Biochemical Engineering, National Engineering Laboratory for Green Productions of Alcohols-Ethers-Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China); Sun, Hanlei; Zheng, Jinbao [Department of Chemical and Biochemical Engineering, National Engineering Laboratory for Green Productions of Alcohols-Ethers-Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China); Yu, Changlin, E-mail: yuchanglinjx@163.com [School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, Jiang Xi (China); Zhang, Nuowei [Department of Chemical and Biochemical Engineering, National Engineering Laboratory for Green Productions of Alcohols-Ethers-Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China); Shu, Qing [School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, Jiang Xi (China); Chen, Bing H., E-mail: chenbh@xmu.edu.cn [Department of Chemical and Biochemical Engineering, National Engineering Laboratory for Green Productions of Alcohols-Ethers-Esters, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China)

2017-05-01

In this study, the Ru{sub 0.04}Ni{sub 0.96}/C(T) catalysts were successfully prepared by the simple methods of hydrazine-reduction and galvanic replacement, where 0.04/0.96 and T represented the Ru/Ni atomic ratio and reducing temperature of the catalyst in N{sub 2}+10%H{sub 2}, respectively. The nanostructures of the Ru{sub 0.04}Ni{sub 0.96} nanoparticles in the Ru{sub 0.04}Ni{sub 0.96}/C(T) catalysts were controlled by modulating their annealing temperature in N{sub 2}+10%H{sub 2} and characterized by an array of techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy energy dispersive X-ray spectroscopy (STEM-EDS) mapping and high-sensitivity low-energy ion scattering (HS-LEIS). The Ru{sub 0.04}Ni{sub 0.96}/C(30) catalyst, which was composed of Ru clusters or single atoms supported on Ni/Ni(OH){sub 2} nanoparticles, exhibited much better catalytic performance for benzene hydrogenation than the Ru{sub 0.04}Ni{sub 0.96}/C(T) catalysts reduced at above 30 °C, such as Ru{sub 0.04}Ni{sub 0.96}/C(160) with the nanostructure of partial Ru{sub 0.04}Ni{sub 0.9} alloy and Ru{sub 0.04}Ni{sub 0.96}/C(280) with the nanostructure of complete Ru{sub 0.04}Ni{sub 0.9} alloy. The reason was that the synergistic effect of multiple active sites – Ru, Ni and Ni(OH){sub 2} sites was present in the Ru{sub 0.04}Ni{sub 0.96}/C(30) catalyst, where hydrogen was preferentially activated at Ru sites, benzene was probably activated at Ni(OH){sub 2} surface and Ni acted as a “bridge” for transferring activated H{sup ∗} species to activated benzene by hydrogen spillover effect, hydrogenating and forming product – cyclohexane. This study also provided a typical example to illustrate that the synergy effect of multiple active sites can largely improve the catalytic hydrogenation performance. - Highlights: • The Ru

The origins of enhanced activity in factor VIIa analogs and the interplay between key allosteric sites revealed by hydrogen exchange mass spectrometry

DEFF Research Database (Denmark)

Rand, Kasper D; Andersen, Mette D; Olsen, Ole H

2008-01-01

Factor VIIa (FVIIa) circulates in the blood in a zymogen-like state. Only upon association with membrane-bound tissue factor (TF) at the site of vascular injury does FVIIa become active and able to initiate blood coagulation. Here we used hydrogen exchange monitored by mass spectrometry to invest......Factor VIIa (FVIIa) circulates in the blood in a zymogen-like state. Only upon association with membrane-bound tissue factor (TF) at the site of vascular injury does FVIIa become active and able to initiate blood coagulation. Here we used hydrogen exchange monitored by mass spectrometry...... to investigate the conformational effects of site-directed mutagenesis at key positions in FVIIa and the origins of enhanced intrinsic activity of FVIIa analogs. The differences in hydrogen exchange of two highly active variants, FVIIa(DVQ) and FVIIa(VEAY), imply that enhanced catalytic efficiency was attained...

Low-CO(2) electricity and hydrogen: a help or hindrance for electric and hydrogen vehicles?

Science.gov (United States)

Wallington, T J; Grahn, M; Anderson, J E; Mueller, S A; Williander, M I; Lindgren, K

2010-04-01

The title question was addressed using an energy model that accounts for projected global energy use in all sectors (transportation, heat, and power) of the global economy. Global CO(2) emissions were constrained to achieve stabilization at 400-550 ppm by 2100 at the lowest total system cost (equivalent to perfect CO(2) cap-and-trade regime). For future scenarios where vehicle technology costs were sufficiently competitive to advantage either hydrogen or electric vehicles, increased availability of low-cost, low-CO(2) electricity/hydrogen delayed (but did not prevent) the use of electric/hydrogen-powered vehicles in the model. This occurs when low-CO(2) electricity/hydrogen provides more cost-effective CO(2) mitigation opportunities in the heat and power energy sectors than in transportation. Connections between the sectors leading to this counterintuitive result need consideration in policy and technology planning.

Sulfur tolerance of Pt/mordenites for benzene hydrogenation. Do Bronsted acid sites participate in hydrogenation?

NARCIS (Netherlands)

Simon, L.; van Ommen, J.G.; Jentys, A.; Lercher, J.A.

2002-01-01

The comparison of Pt electronic properties studied by in situ XANES and the kinetic study of benzene hydrogenation strongly suggests that the hydrogenation of benzene on Pt/mordenites occurs along two parallel reaction pathways. The routes proposed include (i) the monofunctional hydrogenation of

Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

Science.gov (United States)

Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

2008-07-01

Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

[Hydrogen systems analysis, education, and outreach

Energy Technology Data Exchange (ETDEWEB)

None

1998-01-01

This paper illustrates a search of web sites on the keyword, Hydrogen, and a second search combining keywords, Hydrogen and Renewable Energy. Names, addresses, and E-mail addresses or web site URLs are given for a number of companies and government or commercial organizations dealing with hydrogen fuel cells. Finally, brief summaries are given on hydrogen research projects at the National Renewable Energy Laboratory.

Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Oestgaard, E.

1988-01-01

The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

Hydrogen molecules and hydrogen-related defects in crystalline silicon

Science.gov (United States)

Fukata, N.; Sasaki, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-09-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158 cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990 cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydrogen molecules is broad and asymmetric. It consists of at least two components, possibly arising from hydrogen molecules in different occupation sites in crystalline silicon. The rotational Raman line of hydrogen molecules is observed at 590 cm-1. The Raman band of Si-H stretching is observed for hydrogenation temperatures between 100 and 500 °C and the intensity has a maximum for hydrogenation at 250 °C.

Model study in chemisorption: atomic hydrogen on beryllium clusters

International Nuclear Information System (INIS)

Bauschlicher, C.W. Jr.

1976-08-01

The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be 22 cluster are discussed

Epoch of reionization 21 cm forecasting from MCMC-constrained semi-numerical models

Science.gov (United States)

Hassan, Sultan; Davé, Romeel; Finlator, Kristian; Santos, Mario G.

2017-06-01

The recent low value of Planck Collaboration XLVII integrated optical depth to Thomson scattering suggests that the reionization occurred fairly suddenly, disfavouring extended reionization scenarios. This will have a significant impact on the 21 cm power spectrum. Using a semi-numerical framework, we improve our model from instantaneous to include time-integrated ionization and recombination effects, and find that this leads to more sudden reionization. It also yields larger H II bubbles that lead to an order of magnitude more 21 cm power on large scales, while suppressing the small-scale ionization power. Local fluctuations in the neutral hydrogen density play the dominant role in boosting the 21 cm power spectrum on large scales, while recombinations are subdominant. We use a Monte Carlo Markov chain approach to constrain our model to observations of the star formation rate functions at z = 6, 7, 8 from Bouwens et al., the Planck Collaboration XLVII optical depth measurements and the Becker & Bolton ionizing emissivity data at z ˜ 5. We then use this constrained model to perform 21 cm forecasting for Low Frequency Array, Hydrogen Epoch of Reionization Array and Square Kilometre Array in order to determine how well such data can characterize the sources driving reionization. We find that the Mock 21 cm power spectrum alone can somewhat constrain the halo mass dependence of ionizing sources, the photon escape fraction and ionizing amplitude, but combining the Mock 21 cm data with other current observations enables us to separately constrain all these parameters. Our framework illustrates how the future 21 cm data can play a key role in understanding the sources and topology of reionization as observations improve.

Evidence of superstoichiometric H/D LENR active sites and high-temperature superconductivity in a hydrogen-cycled Pd/PdO

International Nuclear Information System (INIS)

Lipson, A.G.; Castano, C.H.; Miley, G.H.; Lyakhov, B.F.; Tsivadze, A.Yu.; Mitin, A.V.

2006-01-01

Electron transport and magnetic properties have been studied in a 12.5 μm thick Pd foil with a thermally grown oxide and a low-residual concentration of hydrogen. This foil was deformed by cycling across the Pd hydride miscibility gap and the residual hydrogen was trapped at dislocation cores. Anomalies of both resistance and magnetic susceptibility have been observed below 70 K, indicating the appearance of excess conductivity and a diamagnetic response that we interpret in terms of filamentary superconductivity. These anomalies are attributed to a condensed hydrogen-rich phase at dislocation cores. The role of deuterium rich dislocation cores as LENR active sites is discussed. (author)

Evidence of Superstoichiometric H/d Lenr Active Sites and High-Temperature Superconductivity in a Hydrogen-Cycled Pd/PdO

Science.gov (United States)

Lipson, A. G.; Castano, C. H.; Miley, G. H.; Lyakhov, B. F.; Tsivadze, A. Yu.; Mitin, A. V.

Electron transport and magnetic properties have been studied in a 12.5 μm thick Pd foil with a thermally grown oxide and a low-residual concentration of hydrogen. This foil was deformed by cycling across the Pd hydride miscibility gap and the residual hydrogen was trapped at dislocation cores. Anomalies of both resistance and magnetic susceptibility have been observed below 70 K, indicating the appearance of excess conductivity and a diamagnetic response that we interpret in terms of filamentary superconductivity. These anomalies are attributed to a condensed hydrogen-rich phase at dislocation cores. The role of deuterium rich dislocation cores as LENR active sites is discussed.

Understanding Hydrogen Sorption in In- soc -MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions

KAUST Repository

Pham, Tony

2015-03-04

© 2015 American Chemical Society. Grand canonical Monte Carlo (GCMC) simulations of hydrogen sorption were performed in In-soc-MOF, a charged metal-organic framework (MOF) that contains In3O trimers coordinated to 5,5′-azobis(1,3-benzenedicarboxylate) linkers. The MOF contains nitrate counterions that are located in carcerand-like capsules of the framework. This MOF was shown to have a high hydrogen uptake at 77 K and 1.0 atm. The simulations were performed with a potential that includes explicit many-body polarization interactions, which were important for modeling gas sorption in a charged/polar MOF such as In-soc-MOF. The simulated hydrogen sorption isotherms were in good agreement with experiment in this challenging platform for modeling. The simulations predict a high initial isosteric heat of adsorption, Qst, value of about 8.5 kJ mol^-1, which is in contrast to the experimental value of 6.5 kJ mol^-1 for all loadings. The difference in the Qst behavior between experiment and simulation is attributed to the fact that, in experimental measurements, the sorbate molecules cannot access the isolated cages containing the nitrate ions, the most energetically favorable site in the MOF, at low pressures due to an observed diffusion barrier. In contrast, the simulations were able to capture the sorption of hydrogen onto the nitrate ions at low loading due to the equilibrium nature of GCMC simulations. The experimental Qst values were reproduced in simulation by blocking access to all of the nitrate ions in the MOF. Furthermore, at 77 K, the sorbed hydrogen molecules were reminiscent of a dense fluid in In-soc-MOF starting at approximately 5.0 atm, and this was verified by monitoring the isothermal compressibility, βT, values. The favorable sites for hydrogen sorption were identified from the polarization distribution as the nitrate ions, the In3O trimers, and the azobenzene nitrogen atoms. Lastly, the two-dimensional quantum rotational levels

Probing the importance of hydrogen bonds in the active site of the subtilisin nattokinase by site-directed mutagenesis and molecular dynamics simulation.

Science.gov (United States)

Zheng, Zhong-liang; Ye, Mao-qing; Zuo, Zhen-yu; Liu, Zhi-gang; Tai, Keng-chang; Zou, Guo-lin

2006-05-01

Hydrogen bonds occurring in the catalytic triad (Asp32, His64 and Ser221) and the oxyanion hole (Asn155) are very important to the catalysis of peptide bond hydrolysis by serine proteases. For the subtilisin NK (nattokinase), a bacterial serine protease, construction and analysis of a three-dimensional structural model suggested that several hydrogen bonds formed by four residues function to stabilize the transition state of the hydrolysis reaction. These four residues are Ser33, Asp60, Ser62 and Thr220. In order to remove the effect of these hydrogen bonds, four mutants (Ser33-->Ala33, Asp60-->Ala60, Ser62-->Ala62, and Thr220-->Ala220) were constructed by site-directed mutagenesis. The results of enzyme kinetics indicated that removal of these hydrogen bonds increases the free-energy of the transition state (DeltaDeltaG(T)). We concluded that these hydrogen bonds are more important for catalysis than for binding the substrate, because removal of these bonds mainly affects the kcat but not the K(m) values. A substrate, SUB1 (succinyl-Ala-Ala-Pro-Phe-p-nitroanilide), was used during enzyme kinetics experiments. In the present study we have also shown the results of FEP (free-energy perturbation) calculations with regard to the binding and catalysis reactions for these mutant subtilisins. The calculated difference in FEP also suggested that these four residues are more important for catalysis than binding of the substrate, and the simulated values compared well with the experimental values from enzyme kinetics. The results of MD (molecular dynamics) simulations further demonstrated that removal of these hydrogen bonds partially releases Asp32, His64 and Asn155 so that the stability of the transition state decreases. Another substrate, SUB2 (H-D-Val-Leu-Lys-p-nitroanilide), was used for FEP calculations and MD simulations.

Simple inorganic complexes but intricate hydrogen bonding ...

Indian Academy of Sciences (India)

Administrator

We are interested in obtaining single crystals of metal-opda complexes because their crystal structures would show complex hydrogen bonding network due to the presence of. –NH2 groups in the opda ligand (hydrogen bonding donor sites) and inorganic anions having mostly oxo groups (hydrogen bonding acceptor sites) ...

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

KAUST Repository

Forrest, Katherine A.

2012-07-26

Grand canonical Monte Carlo (GCMC) simulations were performed to investigate hydrogen sorption in an rht-type metal-organic framework (MOF), PCN-61. The MOF was shown to have a large hydrogen uptake, and this was studied using three different hydrogen potentials, effective for bulk hydrogen, but of varying sophistication: a model that includes only repulsion/dispersion parameters, one augmented with charge-quadrupole interactions, and one supplemented with many-body polarization interactions. Calculated hydrogen uptake isotherms and isosteric heats of adsorption, Q st, were in quantitative agreement with experiment only for the model with explicit polarization. This success in reproducing empirical measurements suggests that modeling MOFs that have open metal sites is feasible, though it is often not considered to be well described via a classical potential function; here it is shown that such systems may be accurately described by explicitly including polarization effects in an otherwise traditional empirical potential. Decomposition of energy terms for the models revealed deviations between the electrostatic and polarizable results that are unexpected due to just the augmentation of the potential surface by the addition of induction. Charge-quadrupole and induction energetics were shown to have a synergistic interaction, with inclusion of the latter resulting in a significant increase in the former. Induction interactions strongly influence the structure of the sorbed hydrogen compared to the models lacking polarizability; sorbed hydrogen is a dipolar dense fluid in the MOF. This study demonstrates that many-body polarization makes a critical contribution to gas sorption structure and must be accounted for in modeling MOFs with polar interaction sites. © 2012 American Chemical Society.

Comment on "Active sites for CO2 hydrogenation to methanol on Cu/ZnO catalysts"

DEFF Research Database (Denmark)

Nakamura, Junji; Fujitani, Tadahiro; Kuld, Sebastian

2017-01-01

Kattel et al (Reports, 24 March 2017, p. 1296) report that a zinc on copper (Zn/Cu) surface undergoes oxidation to zinc oxide/copper (ZnO/Cu) during carbon dioxide (CO2) hydrogenation to methanol and conclude that the Cu-ZnO interface is the active site for methanol synthesis. Similar experiments...... conducted two decades ago by Fujitani and Nakamura et al demonstrated that Zn is attached to formate rather than being fully oxidized....

Predictions of glass transition temperature for hydrogen bonding biomaterials.

Science.gov (United States)

van der Sman, R G M

2013-12-19

We show that the glass transition of a multitude of mixtures containing hydrogen bonding materials correlates strongly with the effective number of hydroxyl groups per molecule, which are available for intermolecular hydrogen bonding. This correlation is in compliance with the topological constraint theory, wherein the intermolecular hydrogen bonds constrain the mobility of the hydrogen bonded network. The finding that the glass transition relates to hydrogen bonding rather than free volume agrees with our recent finding that there is little difference in free volume among carbohydrates and polysaccharides. For binary and ternary mixtures of sugars, polyols, or biopolymers with water, our correlation states that the glass transition temperature is linear with the inverse of the number of effective hydroxyl groups per molecule. Only for dry biopolymer/sugar or sugar/polyol mixtures do we find deviations due to nonideal mixing, imposed by microheterogeneity.

On the hydrogen atom via Wigner-Heisenberg algebra

International Nuclear Information System (INIS)

Rodrigues, R. de Lima . Unidade Academica de Educacao.

2008-01-01

We extend the usual Kustaanheimo-Stiefel 4D → 3D mapping to study and discuss a constrained super-Wigner oscillator in four dimensions. We show that the physical hydrogen atom is the system that emerges in the bosonic sector of the mapped super 3D system. (author)

A three-site Langmuir adsorption model to elucidate the temperature, pressure, and support dependence of the hydrogen coverage on supported Pt particles

NARCIS (Netherlands)

Ji, Y.; Koot, V.; van der Eerden, A.M.J.; Weckhuysen, B.M.; Koningsberger, D.C.; Ramaker, D.E.

2007-01-01

The three-site adsorption model, previously developed to describe H adsorption on small Pt particles, was used to gain insight into dependence of hydrogen coverage on temperature, pressure, and support ionicity. The three sites, in order of decreasing PtH bond strength, involve H in an atop, a

HECTR [Hydrogen Event: Containment Transient Response] analyses of the Nevada Test Site (NTS) premixed combustion experiments

International Nuclear Information System (INIS)

Wong, C.C.

1988-11-01

The HECTR (Hydrogen Event: Containment Transient Response) computer code has been developed at Sandia National Laboratories to predict the transient pressure and temperature responses within reactor containments for hypothetical accidents involving the transport and combustion of hydrogen. Although HECTR was designed primarily to investigate these phenomena in LWRs, it may also be used to analyze hydrogen transport and combustion experiments as well. It is in this manner that HECTR is assessed and empirical correlations, such as the combustion completeness and flame speed correlations for the hydrogen combustion model, if necessary, are upgraded. In this report, we present HECTR analyses of the large-scale premixed hydrogen combustion experiments at the Nevada Test Site (NTS) and comparison with the test results. The existing correlations in HECTR version 1.0, under certain conditions, have difficulty in predicting accurately the combustion completeness and burn time for the NTS experiments. By combining the combustion data obtained from the NTS experiments with other experimental data (FITS, VGES, ACUREX, and Whiteshell), a set of new and better combustion correlations was generated. HECTR prediction of the containment responses, using a single-compartment model and EPRI-provided combustion completeness and burn time, compares reasonably well against the test results. However, HECTR prediction of the containment responses using a multicompartment model does not compare well with the test results. This discrepancy shows the deficiency of the homogeneous burning model used in HECTR. To overcome this deficiency, a flame propagation model is highly recommended. 16 refs., 84 figs., 5 tabs

Preliminary analysis of an hydrogen generator system based on nuclear energy in the Laguna Verde site

International Nuclear Information System (INIS)

Flores y Flores, A.; Francois L, J.L.

2003-01-01

The shortage of fossil fuels in the next future, as well as the growing one demand of energetics and the high cost of the production of alternating fuels, it forces us to take advantage of to the maximum the fossil fuel with the one which we count and to look for the form of producing alternating fuels at a low cost and better even if these supply sources are reliable and non pollutants. It is intended a solution to the shortage of fuel; to use the thermal energy liberated of some appropriate nuclear reactor to be able to obtain a fuel but clean and relatively cheap as it is the hydrogen. In the first place the methods were looked for to produce hydrogen using thermal energy, later it was analyzed the temperature liberated by the existent nuclear reactors as well as the advanced designs, according to this liberated temperature settled down that the methods but feasible to produce hydrogen its were the one of reformed with water stream of the natural gas (methane) and the other one of the S-I thermochemical cycle, and the nuclear reactors that give the thermal energy for this production they are those of gas of high temperature. Once established the processes and the appropriate reactors, it was analyzed the site of Laguna Verde, with relationship to the free space to be able to place the reactor and the plant producer of hydrogen, as well as the direction in which blow the dominant winds and the near towns to the place, it was carried out an analysis of some explosion of tanks that could store hydrogen and the damage that its could to cause depending from the distance to which its were of the fire. Finally it was carried out an evaluation of capital and of operation costs for those two methods of hydrogen production. (Author)

Thermal desorption of hydrogen from Mg2Ni hydrogen storage materials.

Science.gov (United States)

Hur, Tae Hong; Han, Jeong Seb; Kim, Jin Ho; Kim, Byung Kwan

2011-07-01

In order to investigate the influence of HCS on the hydrogen occupation site of Mg2Ni alloy, the thermal desorption technique has been applied to Mg2Ni hydride made by hydriding combustion synthesis (HCS). Mg2Ni was made under low temperature in a short time by the HCS compared to conventional melting process. At various initial hydride wt% from 0.91 to 3.52, the sample was heated to 623 K at a rate of 1.0 K/min. The starting temperature of the evolution of hydrogen goes higher as the initial hydride wt% increases. Only one peak is shown in the case of the small initial hydride wt%. But two peaks appeared with increasing initial hydride wt%. The activation energies obtained by the first and second peaks are 113.0 and 99.5 kJ/mol respectively. The two site occupation model by Darriet et al. was proved. The influence of HCS on the hydrogen occupation site of Mg2Ni alloy is nonexistent.

Renewable solar hydrogen production and utilization

International Nuclear Information System (INIS)

Bakos, J.

2006-01-01

There is a tremendous opportunity to generate large quantities of hydrogen from low grade and economical sources of methane including landfill gas, biogas, flare gas, and coal bed methane. The environmental benefits of generating hydrogen using renewable energy include significant greenhouse gas and air contaminant reductions. Solar Hydrogen Energy Corporation (SHEC LABS) recently constructed and demonstrated a Dry Fuel Reforming (DFR) hydrogen generation system that is powered primarily by sunlight focusing-mirrors in Tempe, Arizona. The system comprises a solar mirror array, a temperature controlling shutter system, and two thermo-catalytic reactors to convert methane, carbon dioxide, and water into hydrogen. This process has shown that solar hydrogen generation is feasible and cost-competitive with traditional hydrogen production. The presentation will provide the following: An overview of the results of the testing conducted in Tempe, Arizona; A look at the design and installation of the scaled-up technology site at a landfill site in Canada; An examination of the economic and environmental benefits of renewable hydrogen production using solar energy

Single cobalt sites in mesoporous N-doped carbon matrix for selective catalytic hydrogenation of nitroarenes

KAUST Repository

Sun, Xiaohui

2017-11-20

A supported cobalt catalyst with atomically dispersed Co-Nx sites (3.5 wt% Co) in a mesoporous N-doped carbon matrix (named Co@mesoNC) is synthesized by hydrolysis of tetramethyl orthosilicate (TMOS) in a Zn/Co bimetallic zeolitic imidazolate framework (BIMZIF(Co,Zn)), followed by high-temperature pyrolysis and SiO2 leaching. A combination of TEM, XRD XPS and X-ray absorption spectroscopy studies confirm the absence of cobalt nanoparticles and indicate that these highly dispersed cobalt species are present in the form of Co-Nx. The exclusive formation of Co-Nx sites in the carbon matrix is attributed to the presence of a large amount of Zn and N in the BIMZIF precursor together with the presence of SiO2 in the pore space of this framework, extending the initial spatial distance between cobalt atoms and thereby impeding their agglomeration. The presence of SiO2 during high-temperature pyrolysis is proven crucial to create mesoporosity and a high BET area and pore volume in the N-doped carbon support (1780 m2 g−1, 1.54 cm3 g−1). This heterogeneous Co@mesoNC catalyst displays high activity and selectivity (>99%) for the selective hydrogenation of nitrobenzene to aniline at mild conditions (0.5–3 MPa, 343–383 K). When more challenging substrates (functionalized nitroarenes) are hydrogenated, the catalyst Co@mesoNC displays an excellent chemoselectivity to the corresponding substituted anilines.The presence of mesoporosity improves mass transport of reactants and/or products and the accessibility of the active Co-Nx sites, and greatly reduces deactivation due to fouling.

Single cobalt sites in mesoporous N-doped carbon matrix for selective catalytic hydrogenation of nitroarenes

KAUST Repository

Sun, Xiaohui; Olivos-Suarez, Alma I.; Osadchii, Dmitrii; Romero, Maria Jose Valero; Kapteijn, Freek; Gascon, Jorge

2017-01-01

A supported cobalt catalyst with atomically dispersed Co-Nx sites (3.5 wt% Co) in a mesoporous N-doped carbon matrix (named Co@mesoNC) is synthesized by hydrolysis of tetramethyl orthosilicate (TMOS) in a Zn/Co bimetallic zeolitic imidazolate framework (BIMZIF(Co,Zn)), followed by high-temperature pyrolysis and SiO2 leaching. A combination of TEM, XRD XPS and X-ray absorption spectroscopy studies confirm the absence of cobalt nanoparticles and indicate that these highly dispersed cobalt species are present in the form of Co-Nx. The exclusive formation of Co-Nx sites in the carbon matrix is attributed to the presence of a large amount of Zn and N in the BIMZIF precursor together with the presence of SiO2 in the pore space of this framework, extending the initial spatial distance between cobalt atoms and thereby impeding their agglomeration. The presence of SiO2 during high-temperature pyrolysis is proven crucial to create mesoporosity and a high BET area and pore volume in the N-doped carbon support (1780 m2 g−1, 1.54 cm3 g−1). This heterogeneous Co@mesoNC catalyst displays high activity and selectivity (>99%) for the selective hydrogenation of nitrobenzene to aniline at mild conditions (0.5–3 MPa, 343–383 K). When more challenging substrates (functionalized nitroarenes) are hydrogenated, the catalyst Co@mesoNC displays an excellent chemoselectivity to the corresponding substituted anilines.The presence of mesoporosity improves mass transport of reactants and/or products and the accessibility of the active Co-Nx sites, and greatly reduces deactivation due to fouling.

Visualization of hydrogen in steels by secondary ion mass spectrometry

International Nuclear Information System (INIS)

Takai, Kenichi

2000-01-01

Secondary ion mass spectrometry (SIMS) enables us to visualize hydrogen trapping sites in steels. Information about the hydrogen trapping sites in high-strength steels by SIMS is very important to discuss environmental embrittlement mechanism for developing steels with a high resistance to the environmental embrittlement. Secondary ion image analysis by SIMS has made possible to visualize the hydrogen and deuterium trapping sites in the steels. Hydrogen in tempered martensite steels containing Ca tends to accumulate on inclusions, at grain boundaries, and in segregation bands. Visualization of hydrogen desorption process by secondary ion image analysis confirms that the bonding between the inclusions and the hydrogen is strong. Cold-drawn pearlite steels trap hydrogen along cold-drawing direction. Pearlite phase absorbs the hydrogen more than ferrite phase does. This article introduces the principle of SIMS, its feature, analysis method, and results of hydrogen visualization in steels. (author)

Ion Mobility Spectrometry-Hydrogen Deuterium Exchange Mass Spectrometry of Anions: Part 2. Assessing Charge Site Location and Isotope Scrambling

Science.gov (United States)

Khakinejad, Mahdiar; Ghassabi Kondalaji, Samaneh; Donohoe, Gregory C.; Valentine, Stephen J.

2016-03-01

Ion mobility spectrometry (IMS) coupled with gas-phase hydrogen deuterium exchange (HDX)-mass spectrometry (MS) and molecular dynamic simulations (MDS) has been used for structural investigation of anions produced by electrospraying a sample containing a synthetic peptide having the sequence KKDDDDDIIKIIK. In these experiments the potential of the analytical method for locating charge sites on ions as well as for utilizing collision-induced dissociation (CID) to reveal the degree of deuterium uptake within specific amino acid residues has been assessed. For diffuse (i.e., more elongated) [M - 2H]2- ions, decreased deuterium content along with MDS data suggest that the D4 and D6 residues are charge sites, whereas for the more diffuse [M - 3H]3- ions, the data suggest that the D4, D7, and the C-terminus are deprotonated. Fragmentation of mobility-selected, diffuse [M - 2H]2- ions to determine deuterium uptake at individual amino acid residues reveals a degree of deuterium retention at incorporation sites. Although the diffuse [M - 3H]3- ions may show more HD scrambling, it is not possible to clearly distinguish HD scrambling from the expected deuterium uptake based on a hydrogen accessibility model. The capability of the IMS-HDX-MS/MS approach to provide relevant details about ion structure is discussed. Additionally, the ability to extend the approach for locating protonation sites on positively-charged ions is presented.

Self-optimization of the active site of molybdenum disulfide by an irreversible phase transition during photocatalytic hydrogen evolution

Energy Technology Data Exchange (ETDEWEB)

Wang, Longlu; Duan, Xidong; Liu, Chengbin; Zhang, Shuqu; Zeng, Yunxiong [State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha (China); Liu, Xia; Pei, Yong [Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University (China); Luo, Jinming; Crittenden, John [Brook Byers Institute for Sustainable Systems and School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA (United States); Duan, Xiangfeng [Department of Chemistry and Biochemistry, University of California, Los Angeles, CA (United States)

2017-06-19

The metallic 1T-MoS{sub 2} has attracted considerable attention as an effective catalyst for hydrogen evolution reactions (HERs). However, the fundamental mechanism about the catalytic activity of 1T-MoS{sub 2} and the associated phase evolution remain elusive and controversial. Herein, we prepared the most stable 1T-MoS{sub 2} by hydrothermal exfoliation of MoS{sub 2} nanosheets vertically rooted into rigid one-dimensional TiO{sub 2} nanofibers. The 1T-MoS{sub 2} can keep highly stable over one year, presenting an ideal model system for investigating the HER catalytic activities as a function of the phase evolution. Both experimental studies and theoretical calculations suggest that 1T phase can be irreversibly transformed into a more active 1T' phase as true active sites in photocatalytic HERs, resulting in a ''catalytic site self-optimization''. Hydrogen atom adsorption is the major driving force for this phase transition. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Hydrogen storage in nanostructured materials

Energy Technology Data Exchange (ETDEWEB)

Assfour, Bassem

2011-02-28

total hydrogen uptake at 77 K and 100 bar amounts to 7.8 wt.% comparable to the total uptake reported of MOF-177 (10 wt.%), which is a benchmark material for high pressure and low temperature H{sub 2} adsorption. Covalent organic frameworks are new class of nanoporous materials constructed solely from light elements (C, H, B, and O). The number of adsorption sites as well as the strength of adsorption are essential prerequisites for hydrogen storage in porous materials because they determine the storage capacity and the operational conditions. Currently, to the best of our knowledge, no experimental data are available on the position of preferential H{sub 2} adsorption sites in COFs. Molecular dynamics simulations were applied to determine the position of preferential hydrogen sites in COFs. Our results demonstrate that H{sub 2} molecule adsorbed at low temperature in seven different adsorption sites in COFs. The calculated adsorption energies are about 3 kJ/mol, comparable to that found for MOF systems. The gravimetric uptake for COF-108 reached 4.17 wt.% at room temperature and 100 bar, which makes this class of materials promising for hydrogen storage applications. (orig.)

Study of hydrogen implanted in aluminium

International Nuclear Information System (INIS)

Bugeat, J.P.; Chami, A.C.; Danielou, R.; Ligeon, E.

1976-01-01

An aluminium sample was implanted with deuterium and hydrogen at 5keV and 10keV respectively. The 1 H( 11 B,α) 8 Be* and D( 3 He,p) 4 He reactions were used for the analysis of H and D respectively. The implanted deuterium was shown to be as a whole in a tetrahedral site as far as the implantation temperature is lower than 175K, beyond that temperature the deuterium is randomly located. When the implantation temperature increases from 33K up to 275K the tetrahedral siting remains during annealing. The migration temperatures of hydrogen (or temperature of transition from the tetrahedral siting to a random distribution) experimentally observed during annealing (300K) and for increased implantation temperatures, show that the tetrahedral site is associated with a monovacancy migrating at 300K, the diffusion temperature of hydrogen being lower than 180K [fr

Theoretical study of hydrogen storage in metal hydrides.

Science.gov (United States)

Oliveira, Alyson C M; Pavão, A C

2018-05-04

Adsorption, absorption and desorption energies and other properties of hydrogen storage in palladium and in the metal hydrides AlH 3 , MgH 2 , Mg(BH 4 ) 2 , Mg(BH 4 )(NH 2 ) and LiNH 2 were analyzed. The DFT calculations on cluster models show that, at a low concentration, the hydrogen atom remains adsorbed in a stable state near the palladium surface. By increasing the hydrogen concentration, the tetrahedral and the octahedral sites are sequentially occupied. In the α phase the tetrahedral site releases hydrogen more easily than at the octahedral sites, but the opposite occurs in the β phase. Among the hydrides, Mg(BH 4 ) 2 shows the highest values for both absorption and desorption energies. The absorption energy of LiNH 2 is higher than that of the palladium, but its desorption energy is too high, a recurrent problem of the materials that have been considered for hydrogen storage. The release of hydrogen, however, can be favored by using transition metals in the material structure, as demonstrated here by doping MgH 2 with 3d and 4d-transition metals to reduce the hydrogen atomic charge and the desorption energy.

California Hydrogen Infrastructure Project

Energy Technology Data Exchange (ETDEWEB)

Heydorn, Edward C

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

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

KAUST Repository

Forrest, Katherine A.; Pham, Tony; McLaughlin, Keith; Belof, Jonathan L.; Stern, Abraham C.; Zaworotko, Michael J.; Space, Brian

2012-01-01

polarizability; sorbed hydrogen is a dipolar dense fluid in the MOF. This study demonstrates that many-body polarization makes a critical contribution to gas sorption structure and must be accounted for in modeling MOFs with polar interaction sites. © 2012

Electrochemical Hydrogen Compressor

Energy Technology Data Exchange (ETDEWEB)

Lipp, Ludwig [FuelCell Energy, Inc., Torrington, CT (United States)

2016-01-21

Conventional compressors have not been able to meet DOE targets for hydrogen refueling stations. They suffer from high capital cost, poor reliability and pose a risk of fuel contamination from lubricant oils. This project has significantly advanced the development of solid state hydrogen compressor technology for multiple applications. The project has achieved all of its major objectives. It has demonstrated capability of Electrochemical Hydrogen Compression (EHC) technology to potentially meet the DOE targets for small compressors for refueling sites. It has quantified EHC cell performance and durability, including single stage hydrogen compression from near-atmospheric pressure to 12,800 psi and operation of EHC for more than 22,000 hours. Capital cost of EHC was reduced by 60%, enabling a path to meeting the DOE cost targets for hydrogen compression, storage and delivery ($2.00-2.15/gge by 2020).

Constrained reaction volume approach for studying chemical kinetics behind reflected shock waves

KAUST Repository

Hanson, Ronald K.

2013-09-01

We report a constrained-reaction-volume strategy for conducting kinetics experiments behind reflected shock waves, achieved in the present work by staged filling in a shock tube. Using hydrogen-oxygen ignition experiments as an example, we demonstrate that this strategy eliminates the possibility of non-localized (remote) ignition in shock tubes. Furthermore, we show that this same strategy can also effectively eliminate or minimize pressure changes due to combustion heat release, thereby enabling quantitative modeling of the kinetics throughout the combustion event using a simple assumption of specified pressure and enthalpy. We measure temperature and OH radical time-histories during ethylene-oxygen combustion behind reflected shock waves in a constrained reaction volume and verify that the results can be accurately modeled using a detailed mechanism and a specified pressure and enthalpy constraint. © 2013 The Combustion Institute.

Hydrogen in amorphous silicon

International Nuclear Information System (INIS)

Peercy, P.S.

1980-01-01

The structural aspects of amorphous silicon and the role of hydrogen in this structure are reviewed with emphasis on ion implantation studies. In amorphous silicon produced by Si ion implantation of crystalline silicon, the material reconstructs into a metastable amorphous structure which has optical and electrical properties qualitatively similar to the corresponding properties in high-purity evaporated amorphous silicon. Hydrogen studies further indicate that these structures will accomodate less than or equal to 5 at.% hydrogen and this hydrogen is bonded predominantly in a monohydride (SiH 1 ) site. Larger hydrogen concentrations than this can be achieved under certain conditions, but the excess hydrogen may be attributed to defects and voids in the material. Similarly, glow discharge or sputter deposited amorphous silicon has more desirable electrical and optical properties when the material is prepared with low hydrogen concentration and monohydride bonding. Results of structural studies and hydrogen incorporation in amorphous silicon were discussed relative to the different models proposed for amorphous silicon

NMR studies of hydrogen diffusion in hydrogen uranyl phosphate tetrahydrate (HUP)

International Nuclear Information System (INIS)

Metcalfe, K.

1988-01-01

1 H NMR spin-lattice relaxation times, T 1 (Zeeman) and T 1p (rotating frame) and spin-spin relaxation times, T 2 , and 31 P NMR solid-echoes are reported for phase I and II of hydrogen uranyl phosphate tetrahydrate (HUP) at temperatures in the range 200-323 K. The spectral density functions extracted from the measured relaxation times for phases I and II are consistent with a 2D diffusion mechanism for hydrogen motion. 31 P second moments determined from the solid-echoes show that all the hydrogens diffuse rapidly in phase I, and that the hydrogen-bond site nearest to the phosphate oxygen is not occupied in phase II. The mechanism for diffusion in phase II is discussed. 30 refs.; 6 figs.; 2 tabs

Short hydrogen bonds in the catalytic mechanism of serine proteases

Directory of Open Access Journals (Sweden)

VLADIMIR LESKOVAC

2008-04-01

Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

Quantitative estimation of hydrogen concentration on the Ni3Al specimens surface in the process of hydrogen release

International Nuclear Information System (INIS)

Katano, Gen; Sano, Shogo; Saito, Hideo; Mori, Minoru

2000-01-01

The method to calculate the hydrogen concentration in metal specimens is given by tritium counts with the liquid scintillation counter. As segments to measure, Ni 3 Al intermetallic compound crystals were used. Tritium was charged to crystals with the method of cathode charging. The charged tritium was transported by diffusion and released from specimen surface. The tritium releasing rate was calculated from the increasing rate of tritium activity. Then the concentration of hydrogen at the surface was calculated from tritium counts. The outcome showed that the hydrogen concentration decreases at specimens surface by elapsed time. Then, the behavior of tritium diffusion was affected by doped boron (up to 0.235 atom% B and 0.470 atom% B) in Ni 3 Al crystals. As the amount of boron increased, the tritium diffusion coefficient decreased. And the hydrogen concentration varied with the amount of boron. After passing enough time, the hydrogen concentration in crystals with boron was much larger than the one without boron. Since it is very likely that the hydrogen concentration is affected by the number of hydrogen sites in the crystal, it is obvious judging by these phenomena, that by doping boron, numbers of hydrogen trapping sites were created. As the hydrogen distribution becomes homogenous after passing enough time, it is possible to measure the hydrogen concentration in all the crystals from β-ray counts at specimens surface. (author)

Stable isotopes of hydrogen and oxygen in surface water and ground water at selected sites on or near the Idaho National Engineering Laboratory, Idaho

International Nuclear Information System (INIS)

Ott, D.S.; Cecil, L.D.; Knobel, L.L.

1994-01-01

Relative stable isotopic ratios for hydrogen and oxygen compared to standard mean ocean water are presented for water from 4 surface-water sites and 38 ground-water sites on or near the Idaho National Engineering Laboratory (INEL). The surface-water samples were collected monthly from March 1991 through April 1992 and after a storm event on June 18, 1992. The ground-water samples either were collected during 1991 or 1992. These data were collected as part of the US Geological Survey's continuing hydrogeological investigations at the INEL. The relative isotopic ratios of hydrogen and oxygen are reported as delta 2 H (δ 2 H) and as delta 18 O (δ 18 O), respectively. The values of δ 2 H and δ 18 O in water from the four surface-water sites ranged from -143.0 to -122 and from -18.75 to -15.55, respectively. The values of δ 2 H and δ 18 O in water from the 38 ground-water sites ranged from -141.0 to -120.0 and from -18.55 to -14.95, respectively

Accident for natural gas well with hydrogen sulfide in relation to nuclear power plant siting

International Nuclear Information System (INIS)

Tan Chengjun; Shangguang Zhihong; Sha Xiangdong

2010-01-01

In order to make assessment to the potential impact from accident of natural gas wells with hydrogen sulfide on the habitability of main control room of nuclear power plant (NPP), several assumptions such as source terms of maximum credible accident, conservative atmospheric conditions and release characteristics were proposed in the paper, and the impact on the habitability of main control room was evaluated using toxicity thresholds recommended by foreign authority. Case results indicate that the method can provide the reference for the preliminary assessment to external human-induced events during the siting phrase of NPP. (authors)

Hydrogen diffusion and microstructure in undoped and boron-dope hydrogenated amorphous silicon: An IR and SIMS study

International Nuclear Information System (INIS)

Mitra, S.

1991-01-01

Hydrogenated amorphous silicon (a-Si:H) prepared by rf sputtering of a polycrystalline Si target at various rf powers 50 ≤ P ≤ 550 W (0.27--2.97 W/cm 2 ), target to substrate distance 1 ≤ d ≤ 2 double-prime, and varying hydrogen partial pressures. Doping was accomplished by introducing diborane (B 2 H 6 ) in the plasma. Hydrogen diffusion was studied from the depth profiles obtained from the SIMS on multilayered a-Si:H/a-Si:(H,D)/a-Si:H samples. The properties of the samples were characterized by IR absorption, optical gap measurements and ESR. IR yielded quantitative and qualitative information total hydrogen content and the nature of the hydrogen bonding, respectively. Hence the hydrogen microstructure of the samples could be varied in a systematic manner and monitored from the hydrogen vibrational modes. The ESR gave information on the number of paramagnetic defects per unit volume in the samples. The IR absorption of both as-deposited and annealed samples were closely monitored and the results clearly demonstrate a strong correlation between hydrogen diffusion and its microstructure. It is shown that microvoids in a-Si:H play a critical role in the process of diffusion by inducing deep hydrogen trapping sites that render them immobile. Consequently, as the microvoid density increases beyond a critical density hydrogen diffusion is totally quenched. The diffusion results are discussed both in the context of multiple trapping transport of hydrogen in an exponential distribution of trapping sites and the floating bond model

Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studies.

Science.gov (United States)

Mondal, Saptarsi; Biswas, Biswajit; Nandy, Tonima; Singh, Prashant Chandra

2017-09-20

The local structures between water-water, alcohol-water and alcohol-alcohol have been investigated for aqueous mixtures of ethanol (ETH) and monofluoroethanol (MFE) by the deconvolution of IR bands in the OH stretching region, molecular dynamics simulation and quantum chemical calculations. It has been found that the addition of a small amount of ETH into the aqueous medium increases the strength of the hydrogen bonds between water molecules. In an aqueous mixture of MFE, the substitution of a single fluorine induces a change in the orientation as well as the hydrogen bonding site of water molecules from the oxygen to the fluorine terminal of MFE. The switching of the hydrogen bonding site of water in the aqueous mixture of MFE results in comparatively strong hydrogen bonds between MFE and water molecules as well as less clustering of water molecules, unlike the case of the aqueous mixture of ETH. These findings about the modification of a hydrogen bond network by the hydrophobic fluorine group probably make fluorinated molecules useful for pharmaceutical as well as biological applications.

Hydrogen Bonds and Life in the Universe

Directory of Open Access Journals (Sweden)

Giovanni Vladilo

2018-01-01

Full Text Available The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for life possibly different from the terrestrial one, but similarly sustained by genetic and catalytic molecules. We show that functional molecules performing genetic and catalytic tasks must feature a hierarchy of chemical interactions operating in distinct energy bands. Of all known chemical bonds and forces, only hydrogen bonds are able to mediate the directional interactions of lower energy that are needed for the operation of genetic and catalytic tasks. For this reason and because of the unique quantum properties of hydrogen bonding, the functional molecules involved in life processes are predicted to have extensive hydrogen-bonding capabilities. A molecular medium generating a hydrogen-bond network is probably essential to support the activity of the functional molecules. These hydrogen-bond requirements constrain the viability of hypothetical biochemistries alternative to the terrestrial one, provide thermal limits to life molecular processes, and offer a conceptual framework to define a transition from a “covalent-bond stage” to a “hydrogen-bond stage” in prebiotic chemistry.

Hydrogen Bonds and Life in the Universe

Science.gov (United States)

2018-01-01

The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for life possibly different from the terrestrial one, but similarly sustained by genetic and catalytic molecules. We show that functional molecules performing genetic and catalytic tasks must feature a hierarchy of chemical interactions operating in distinct energy bands. Of all known chemical bonds and forces, only hydrogen bonds are able to mediate the directional interactions of lower energy that are needed for the operation of genetic and catalytic tasks. For this reason and because of the unique quantum properties of hydrogen bonding, the functional molecules involved in life processes are predicted to have extensive hydrogen-bonding capabilities. A molecular medium generating a hydrogen-bond network is probably essential to support the activity of the functional molecules. These hydrogen-bond requirements constrain the viability of hypothetical biochemistries alternative to the terrestrial one, provide thermal limits to life molecular processes, and offer a conceptual framework to define a transition from a “covalent-bond stage” to a “hydrogen-bond stage” in prebiotic chemistry. PMID:29301382

Hydrogen Bonds and Life in the Universe.

Science.gov (United States)

Vladilo, Giovanni; Hassanali, Ali

2018-01-03

The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for life possibly different from the terrestrial one, but similarly sustained by genetic and catalytic molecules. We show that functional molecules performing genetic and catalytic tasks must feature a hierarchy of chemical interactions operating in distinct energy bands. Of all known chemical bonds and forces, only hydrogen bonds are able to mediate the directional interactions of lower energy that are needed for the operation of genetic and catalytic tasks. For this reason and because of the unique quantum properties of hydrogen bonding, the functional molecules involved in life processes are predicted to have extensive hydrogen-bonding capabilities. A molecular medium generating a hydrogen-bond network is probably essential to support the activity of the functional molecules. These hydrogen-bond requirements constrain the viability of hypothetical biochemistries alternative to the terrestrial one, provide thermal limits to life molecular processes, and offer a conceptual framework to define a transition from a "covalent-bond stage" to a "hydrogen-bond stage" in prebiotic chemistry.

Wind to Hydrogen in California: Case Study

Energy Technology Data Exchange (ETDEWEB)

Antonia, O.; Saur, G.

2012-08-01

This analysis presents a case study in California for a large scale, standalone wind electrolysis site. This is a techno-economic analysis of the 40,000 kg/day renewable production of hydrogen and subsequent delivery by truck to a fueling station in the Los Angeles area. This quantity of hydrogen represents about 1% vehicle market penetration for a city such as Los Angeles (assuming 0.62 kg/day/vehicle and 0.69 vehicles/person) [8]. A wind site near the Mojave Desert was selected for proximity to the LA area where hydrogen refueling stations are already built.

Systems analysis on the condition of market penetration for hydrogen technologies using linear programming model

International Nuclear Information System (INIS)

Kato, K.; Ihara, S.

1993-01-01

Hydrogen is expected to be an important energy carrier, especially in the frame of global warming problem solution. The purpose of this study is to examine the condition of market penetration of hydrogen technologies in reducing CO 2 emissions. A multi-time-period linear programming model (MARKAL, Market Allocation)) is used to explore technology options and cost for meeting the energy demands while reducing CO 2 emissions from energy systems. The results show that hydrogen technologies become economical when CO 2 emissions are stringently constrained. 9 figs., 2 refs

Fire Protection Engineering Design Brief Template. Hydrogen Refueling Station.

Energy Technology Data Exchange (ETDEWEB)

LaFleur, Angela Christine [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Muna, Alice Baca [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Groth, Katrina M. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

2015-08-01

Building a hydrogen infrastructure system is critical to supporting the development of alternate- fuel vehicles. This report provides a methodology for implementing a performance-based design of an outdoor hydrogen refueling station that does not meet specific prescriptive requirements in NFPA 2, The Hydrogen Technologies Code . Performance-based designs are a code-compliant alternative to meeting prescriptive requirements. Compliance is demonstrated by comparing a prescriptive-based fueling station design with a performance-based design approach using Quantitative Risk Assessment (QRA) methods and hydrogen risk assessment tools. This template utilizes the Sandia-developed QRA tool, Hydrogen Risk Analysis Models (HyRAM), which combines reduced-order deterministic models that characterize hydrogen release and flame behavior with probabilistic risk models to quantify risk values. Each project is unique and this template is not intended to account for site-specific characteristics. Instead, example content and a methodology are provided for a representative hydrogen refueling site which can be built upon for new hydrogen applications.

Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation.

Science.gov (United States)

Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

2017-03-09

Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O 2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

Optimizing the deposition of hydrogen evolution sites on suspended semiconductor particles using on-line photocatalytic reforming of aqueous methanol solutions.

Science.gov (United States)

Busser, G Wilma; Mei, Bastian; Muhler, Martin

2012-11-01

The deposition of hydrogen evolution sites on photocatalysts is a crucial step in the multistep process of synthesizing a catalyst that is active for overall photocatalytic water splitting. An alternative approach to conventional photodeposition was developed, applying the photocatalytic reforming of aqueous methanol solutions to deposit metal particles on semiconductor materials such as Ga₂O₃ and (Ga₀.₆ Zn₀.₄)(N₀.₆O₀.₄). The method allows optimizing the loading of the co-catalysts based on the stepwise addition of their precursors and the continuous online monitoring of the evolved hydrogen. Moreover, a synergetic effect between different co-catalysts can be directly established. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

Science.gov (United States)

Drici, Nedjoua

2018-03-01

The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

Biomimetic hydrogen production

Energy Technology Data Exchange (ETDEWEB)

Krassen, Henning

2009-05-15

Hydrogenases catalyze the reduction of protons to molecular hydrogen with outstanding efficiency. An electrode surface which is covered with active hydrogenase molecules becomes a promising alternative to platinum for electrochemical hydrogen production. To immobilize the hydrogenase on the electrode, the gold surface was modified by heterobifunctional molecules. A thiol headgroup on one side allowed the binding to the gold surface and the formation of a self-assembled monolayer. The other side of the molecules provided a surface with a high affinity for the hydrogenase CrHydA1 from Chlamydomonas reinhardtii. With methylviologen as a soluble energy carrier, electrons were transferred from carboxy-terminated electrodes to CrHydA1 and conducted to the active site (H-cluster), where they reduce protons to molecular hydrogen. A combined approach of surface-enhanced infrared absorption spectroscopy, gas chromatography, and surface plasmon resonance allowed quantifying the hydrogen production on a molecular level. Hydrogen was produced with a rate of 85 mol H{sub 2} min{sup -1} mol{sup -1}. On a 1'- benzyl-4,4'-bipyridinum (BBP)-terminated surface, the electrons were mediated by the monolayer and no soluble electron carrier was necessary to achieve a comparable hydrogen production rate (approximately 50% of the former system). The hydrogen evolution potential was determined to be -335 mV for the BBP-bound hydrogenase and -290 mV for the hydrogenase which was immobilized on a carboxy-terminated mercaptopropionic acid SAM. Therefore, both systems significantly reduce the hydrogen production overpotential and allow electrochemical hydrogen production at an energy level which is close to the commercially applied platinum electrodes (hydrogen evolution potential of -270 mV). In order to couple hydrogen production and photosynthesis, photosystem I (PS1) from Synechocystis PCC 6803 and membrane-bound hydrogenase (MBH) from Ralstonia eutropha were bound to each other

Hydrogen storage by physisorption on porous materials

Energy Technology Data Exchange (ETDEWEB)

Panella, B

2006-09-13

A great challenge for commercializing hydrogen powered vehicles is on-board hydrogen storage using economic and secure systems. A possible solution is hydrogen storage in light-weight solid materials. Here three principle storage mechanisms can be distinguished: i) absorption of hydrogen in metals ii) formation of compounds with ionic character, like complex hydrides and iii) physisorption (or physical adsorption) of hydrogen molecules on porous materials. Physical adsorption exhibits several advantages over chemical hydrogen storage as for example the complete reversibility and the fast kinetics. Two classes of porous materials were investigated for physical hydrogen storage, i.e. different carbon nanostructures and crystalline metal-organic frameworks possessing extremely high specific surface area. Hydrogen adsorption isotherms were measured using a Sieverts' apparatus both at room temperature and at 77 K at pressures up to the saturation regime. Additionally, the adsorption sites of hydrogen in these porous materials were identified using thermal desorption spectroscopy extended to very low temperatures (down to 20 K). Furthermore, the adsorbed hydrogen phase was studied in various materials using Raman spectroscopy at different pressures and temperatures. The results show that the maximum hydrogen storage capacity of porous materials correlates linearly with the specific surface area and is independent of structure and composition. In addition the pore structure of the adsorbent plays an important role for hydrogen storage since the adsorption sites for H2 could be assigned to pores possessing different dimensions. Accordingly it was shown that small pores are necessary to reach high storage capacities already at low pressures. This new understanding may help to tailor and optimize new porous materials for hydrogen storage. (orig.)

Hydrogen storage by physisorption on porous materials

Energy Technology Data Exchange (ETDEWEB)

Panella, B.

2006-09-13

A great challenge for commercializing hydrogen powered vehicles is on-board hydrogen storage using economic and secure systems. A possible solution is hydrogen storage in light-weight solid materials. Here three principle storage mechanisms can be distinguished: i) absorption of hydrogen in metals ii) formation of compounds with ionic character, like complex hydrides and iii) physisorption (or physical adsorption) of hydrogen molecules on porous materials. Physical adsorption exhibits several advantages over chemical hydrogen storage as for example the complete reversibility and the fast kinetics. Two classes of porous materials were investigated for physical hydrogen storage, i.e. different carbon nanostructures and crystalline metal-organic frameworks possessing extremely high specific surface area. Hydrogen adsorption isotherms were measured using a Sieverts' apparatus both at room temperature and at 77 K at pressures up to the saturation regime. Additionally, the adsorption sites of hydrogen in these porous materials were identified using thermal desorption spectroscopy extended to very low temperatures (down to 20 K). Furthermore, the adsorbed hydrogen phase was studied in various materials using Raman spectroscopy at different pressures and temperatures. The results show that the maximum hydrogen storage capacity of porous materials correlates linearly with the specific surface area and is independent of structure and composition. In addition the pore structure of the adsorbent plays an important role for hydrogen storage since the adsorption sites for H2 could be assigned to pores possessing different dimensions. Accordingly it was shown that small pores are necessary to reach high storage capacities already at low pressures. This new understanding may help to tailor and optimize new porous materials for hydrogen storage. (orig.)

Al and Si Influences on Hydrogen Embrittlement of Carbide-Free Bainitic Steel

Directory of Open Access Journals (Sweden)

Yanguo Li

2013-01-01

Full Text Available A first-principle method based on the density functional theory was applied to investigate the Al and Si influences on the hydrogen embrittlement of carbide-free bainitic steel. The hydrogen preference site, binding energy, diffusion behaviour, and electronic structure were calculated. The results showed that hydrogen preferred to be at the tetrahedral site. The binding energy of the cell with Si was the highest and it was decreased to be the worst by adding hydrogen. The diffusion barrier of hydrogen in the cell containing Al was the highest, so it was difficult for hydrogen to diffuse. Thus, hydrogen embrittlement can be reduced by Al rather than Si.

New hydrogen technologies

International Nuclear Information System (INIS)

1992-01-01

This report presents an overview of the overall hydrogen system. There are separate sections for production, distribution, transport, storage; and applications of hydrogen. The most important methods for hydrogen production are steam reformation of natural gas and electrolysis of water. Of the renewable energy options, production of hydrogen by electrolysis using electricity from wind turbines or by gasification of biomass were found to be the most economic for Finland. Direct use of this electricity or the production of liquid fuels from biomass will be competing alternatives. When hydrogen is produced in the solar belt or where there is cheap hydropower it must be transported over long distances. The overall energy consumed for the transport is from 25 to 40 % of the initial available energy. Hydrogen storage can be divided into stationary and mobile types. The most economic, stationary, large scale hydrogen storage for both long and short periods is underground storage. When suitable sites are not available, then pressure vessels are the best for short period and liquid H 2 for long period. Vehicle storage of hydrogen is by either metal hydrides or liquid H 2 . Hydrogen is a very versatile energy carrier. It can be used to produce heat directly in catalytic burners without flame, to produce electricity in fuel cells with high efficiency for use in vehicles or for peak power shaving, as a fuel component with conventional fuels to reduce emissions, as a way to store energy and as a chemical reagent in reactions

Constraining Lyman continuum escape using Machine Learning

Science.gov (United States)

Giri, Sambit K.; Zackrisson, Erik; Binggeli, Christian; Pelckmans, Kristiaan; Cubo, Rubén; Mellema, Garrelt

2018-05-01

The James Webb Space Telescope (JWST) will observe the rest-frame ultraviolet/optical spectra of galaxies from the epoch of reionization (EoR) in unprecedented detail. While escaping into the intergalactic medium, hydrogen-ionizing (Lyman continuum; LyC) photons from the galaxies will contribute to the bluer end of the UV slope and make nebular emission lines less prominent. We present a method to constrain leakage of the LyC photons using the spectra of high redshift (z >~ 6) galaxies. We simulate JWST/NIRSpec observations of galaxies at z =6-9 by matching the fluxes of galaxies observed in the Frontier Fields observations of galaxy cluster MACS-J0416. Our method predicts the escape fraction fesc with a mean absolute error Δfesc ~ 0.14. The method also predicts the redshifts of the galaxies with an error .

Hydrogen-based industry from remote excess hydroelectricity

International Nuclear Information System (INIS)

Ouellette, N.; Rogner, H.-H.; Scott, D.S.

1997-01-01

This paper examines synergies, opportunities and barriers associated with hydrogen and excess hydro-electricity in remote areas. The work is based on a case study that examined the techno-economic feasibility of a new hydrogen-based industry using surplus/off-peak generating capacity of the Taltson Dam and Generating Station in the Northwest Territories, Canada. After evaluating the amount and cost of hydrogen that could be produced from the excess capacity, the study investigates three hydrogen utilization scenarios: (1) merchant liquid or compressed hydrogen, (2) hydrogen as a chemical feedstock for the production of hydrogen peroxide, (3) methanol production from biomass, oxygen and hydrogen. Hydrogen peroxide production is the most promising and attractive strategy in the Fort Smith context. The study also illustrates patterns that recur in isolated sites throughout the world. (Author)

Optimizing the hydrogen storage in boron nitride nanotubes by defect engineering

Energy Technology Data Exchange (ETDEWEB)

Oezdogan, Kemal; Berber, Savas [Physics Department, Gebze Institute of Technology, Cayirova Kampusu, Gebze, 41400 Kocaeli (Turkey)

2009-06-15

We use ab initio density functional theory calculations to study the interaction of hydrogen with vacancies in boron nitride nanotubes to optimize the hydrogen storage capacity through defect engineering. The vacancies reconstruct by forming B-B and N-N bonds across the defect site, which are not as favorable as heteronuclear B-N bonds. Our total energy and structure optimization results indicate that the hydrogen cleaves these reconstructing bonds to form more stable atomic structures. The hydrogenated defects offer smaller charge densities that allow hydrogen molecule to pass through the nanotube wall for storing hydrogen inside the nanotubes. Our optimum reaction pathway search revealed that hydrogen molecules could indeed go through a hydrogenated defect site with relatively small energy barriers compared to the pristine nanotube wall. The calculated activation energies for different diameters suggest a preferential diameter range for optimum hydrogen storage in defective boron nitride nanotubes. (author)

HySTAR: the hydrogen safety training and risk workplace

International Nuclear Information System (INIS)

Hay, R.

2006-01-01

This paper shows the output of the software package HySTAR, the Hydrogen Safety, Training and Risk Workplace. This is the software output of the CTFA, Canadian Hydrogen Safety Program projects. It shows the Hydrogen Virtual Interactive Expert Workplace, a guide for permitting and code enforcement for officials and other parties involved in approving hydrogen energy facilities. It also shows the Hydrogen Codes and Standards Report (Site Level) as well as Hydrogen Distances and Clearances Report

Evolutionary constrained optimization

CERN Document Server

Deb, Kalyanmoy

2015-01-01

This book makes available a self-contained collection of modern research addressing the general constrained optimization problems using evolutionary algorithms. Broadly the topics covered include constraint handling for single and multi-objective optimizations; penalty function based methodology; multi-objective based methodology; new constraint handling mechanism; hybrid methodology; scaling issues in constrained optimization; design of scalable test problems; parameter adaptation in constrained optimization; handling of integer, discrete and mix variables in addition to continuous variables; application of constraint handling techniques to real-world problems; and constrained optimization in dynamic environment. There is also a separate chapter on hybrid optimization, which is gaining lots of popularity nowadays due to its capability of bridging the gap between evolutionary and classical optimization. The material in the book is useful to researchers, novice, and experts alike. The book will also be useful...

Foraging habitat quality constrains effectiveness of artificial nest-site provisioning in reversing population declines in a colonial cavity nester.

Directory of Open Access Journals (Sweden)

Inês Catry

Full Text Available Among birds, breeding numbers are mainly limited by two resources of major importance: food supply and nest-site availability. Here, we investigated how differences in land-use and nest-site availability affected the foraging behaviour, breeding success and population trends of the colonial cavity-dependent lesser kestrel Falco naumanni inhabiting two protected areas. Both areas were provided with artificial nests to increase nest-site availability. The first area is a pseudo-steppe characterized by traditional extensive cereal cultivation, whereas the second area is a previous agricultural zone now abandoned or replaced by forested areas. In both areas, lesser kestrels selected extensive agricultural habitats, such as fallows and cereal fields, and avoided scrubland and forests. In the second area, tracked birds from one colony travelled significantly farther distances (6.2 km ± 1.7 vs. 1.8 km ± 0.4 and 1.9 km ± 0.6 and had significant larger foraging-ranges (144 km(2 vs. 18.8 and 14.8 km(2 when compared to the birds of two colonies in the extensive agricultural area. Longer foraging trips were reflected in lower chick feeding rates, lower fledging success and reduced chick fitness. Availability and occupation of artificial nests was high in both areas but population followed opposite trends, with a positive increment recorded exclusively in the first area with a large proportion of agricultural areas. Progressive habitat loss around the studied colony in the second area (suitable habitat decreased from 32% in 1990 to only 7% in 2002 is likely the main driver of the recorded population decline and suggests that the effectiveness of bird species conservation based on nest-site provisioning is highly constrained by habitat quality in the surrounding areas. Therefore, the conservation of cavity-dependent species may be enhanced firstly by finding the best areas of remaining habitat and secondly by increasing the carrying capacity of high

Salinity dependent hydrogen isotope fractionation in alkenones produced by coastal and open ocean haptophyte algae

NARCIS (Netherlands)

M'boule, D.; Chivall, D.; Sinke-Schoen, D.; Sinninghe Damsté, J.S.; Schouten, S.; van der Meer, M.T.J.

2014-01-01

The hydrogen isotope fractionation in alkenones produced by haptophyte algae is a promising new proxy for paleosalinity reconstructions. To constrain and further develop this proxy the coastal haptophyte Isochrysis galbana and the open ocean haptophyte alga Emiliania huxleyi were cultured at

Photosynthesis in Hydrogen-Dominated Atmospheres

Science.gov (United States)

Bains, William; Seager, Sara; Zsom, Andras

2014-01-01

The diversity of extrasolar planets discovered in the last decade shows that we should not be constrained to look for life in environments similar to early or present-day Earth. Super-Earth exoplanets are being discovered with increasing frequency, and some will be able to retain a stable, hydrogen-dominated atmosphere. We explore the possibilities for photosynthesis on a rocky planet with a thin H2-dominated atmosphere. If a rocky, H2-dominated planet harbors life, then that life is likely to convert atmospheric carbon into methane. Outgassing may also build an atmosphere in which methane is the principal carbon species. We describe the possible chemical routes for photosynthesis starting from methane and show that less energy and lower energy photons could drive CH4-based photosynthesis as compared with CO2-based photosynthesis. We find that a by-product biosignature gas is likely to be H2, which is not distinct from the hydrogen already present in the environment. Ammonia is a potential biosignature gas of hydrogenic photosynthesis that is unlikely to be generated abiologically. We suggest that the evolution of methane-based photosynthesis is at least as likely as the evolution of anoxygenic photosynthesis on Earth and may support the evolution of complex life. PMID:25411926

Photosynthesis in Hydrogen-Dominated Atmospheres

Directory of Open Access Journals (Sweden)

William Bains

2014-11-01

Full Text Available The diversity of extrasolar planets discovered in the last decade shows that we should not be constrained to look for life in environments similar to early or present-day Earth. Super-Earth exoplanets are being discovered with increasing frequency, and some will be able to retain a stable, hydrogen-dominated atmosphere. We explore the possibilities for photosynthesis on a rocky planet with a thin H2-dominated atmosphere. If a rocky, H2-dominated planet harbors life, then that life is likely to convert atmospheric carbon into methane. Outgassing may also build an atmosphere in which methane is the principal carbon species. We describe the possible chemical routes for photosynthesis starting from methane and show that less energy and lower energy photons could drive CH4-based photosynthesis as compared with CO2-based photosynthesis. We find that a by-product biosignature gas is likely to be H2, which is not distinct from the hydrogen already present in the environment. Ammonia is a potential biosignature gas of hydrogenic photosynthesis that is unlikely to be generated abiologically. We suggest that the evolution of methane-based photosynthesis is at least as likely as the evolution of anoxygenic photosynthesis on Earth and may support the evolution of complex life.

The hydrogen village: building hydrogen and fuel cell opportunities

International Nuclear Information System (INIS)

Smith, R.

2006-01-01

fuel cells; Fuel cell powered fork lifts and refueling facilities at industrial sites; Fuel cell-based back up power system for an internet service provider; Fuel cell-based back up power system at a telecommunications switching station;Fuel cell powered delivery vehicles and hydrogen production/refueling station; Hydrogen FC powered utility vehicles and hydrogen production/refueling station in downtown core; and, Some 15 additional projects are under development representing all program areas. (author)

A new type of hydrogen generator-HHEG (high-compressed hydrogen energy generator)

International Nuclear Information System (INIS)

Harada, H.; Tojima, K.; Takeda, M.; Nakazawa, T.

2004-01-01

'Full text:' We have developed a new type of hydrogen generator named HHEG (High-compressed Hydrogen Energy Generator). HHEG can produce 35 MPa high-compressed hydrogen for fuel cell vehicle without any mechanical compressor. HHEG is a kind of PEM(proton exchange membrane)electrolysis. It was well known that compressed hydrogen could be generated by water electrolysis. However, the conventional electrolysis could not generate 35 MPa or higher pressure that is required for fuel cell vehicle, because electrolysis cell stack is destroyed in such high pressure. In HHEG, the cell stack is put in high-pressure vessel and the pressure difference of oxygen and hydrogen that is generated by the cell stack is always kept at nearly zero by an automatic compensator invented by Mitsubishi Corporation. The cell stack of HHEG is not so special one, but it is not broken under such high pressure, because the automatic compensator always offsets the force acting on the cell stack. Hydrogen for fuel cell vehicle must be produce by no emission energy such as solar and atomic power. These energies are available as electricity. So, water electrolysis is the only way of producing hydrogen fuel. Hydrogen fuel is also 35 MPa high-compressed hydrogen and will become 70 MPa in near future. But conventional mechanical compressor is not useful for such high pressure hydrogen fuel, because of the short lifetime and high power consumption. Construction of hydrogen station network is indispensable in order to come into wide use of fuel cell vehicles. For such network contraction, an on-site type hydrogen generator is required. HHEG can satisfy above these requirements. So we can conclude that HHEG is the only way of realizing the hydrogen economy. (author)

Hydrogen application dynamics and networks

Energy Technology Data Exchange (ETDEWEB)

Schmidt, E. [Air Liquide Large Industries, Champigny-sur-Marne (France)

2010-12-30

The Chemical Industry consumes large volumes of hydrogen as raw material for the manufacture of numerous products (e.g. polyamides and polyurethanes account for 60% of hydrogen demand). The hydrogen demand was in the recent past and will continue to be driven by the polyurethane family. China will host about 60% of new hydrogen needs over the period 2010-2015 becoming the first hydrogen market next year and reaching 25% of market share by 2015 (vs. only 4% in 2001). Air Liquide supplies large volumes of Hydrogen (and other Industrial Gases) to customers by on-site plants and through pipeline networks which offer significant benefits such as higher safety, reliability and flexibility of supply. Thanks to its long term strategy and heavy investment in large units and pipeline networks, Air Liquide is the Industrial Gas leader in most of the world class Petrochemical basins (Rotterdam, Antwerp, US Gulf Coast, Yosu, Caojing,..) (orig.)

AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

Science.gov (United States)

Ravindranath, Pradeep Anand; Sanner, Michel F.

2016-01-01

Motivation: The identification of ligand-binding sites from a protein structure facilitates computational drug design and optimization, and protein function assignment. We introduce AutoSite: an efficient software tool for identifying ligand-binding sites and predicting pseudo ligand corresponding to each binding site identified. Binding sites are reported as clusters of 3D points called fills in which every point is labelled as hydrophobic or as hydrogen bond donor or acceptor. From these fills AutoSite derives feature points: a set of putative positions of hydrophobic-, and hydrogen-bond forming ligand atoms. Results: We show that AutoSite identifies ligand-binding sites with higher accuracy than other leading methods, and produces fills that better matches the ligand shape and properties, than the fills obtained with a software program with similar capabilities, AutoLigand. In addition, we demonstrate that for the Astex Diverse Set, the feature points identify 79% of hydrophobic ligand atoms, and 81% and 62% of the hydrogen acceptor and donor hydrogen ligand atoms interacting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand and receptor. Finally, we illustrate potential uses of the predicted feature points in the context of lead optimization in drug discovery projects. Availability and Implementation: http://adfr.scripps.edu/AutoDockFR/autosite.html Contact: sanner@scripps.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27354702

Solubility and diffusivity of hydrogen in complex materials

International Nuclear Information System (INIS)

Kirchheim, R.

2001-01-01

A general model based on Statistical Mechanics and Random Walk is presented which allows to describe the behavior of hydrogen in disordered systems, i.e. metallic glasses, amorphous silicon, nanocrystalline metals, deformed metals, disordered metallic solutions, and metallic multi layers. The various systems are specified by a lattice with an appropriate site energy disorder and a distribution of site transitions rates. Lattice sites are filled according to Fermi-Dirac Statistics because double occupancy is excluded. Thus the model is applicable to adsorption on heterogeneous surfaces or solutions of small particles in oxide glasses and polymers. With a given distribution of site energies a relationship between chemical potential (Fermi energy) of hydrogen and its concentration can be derived and compared with experimental results. It is a unique feature of hydrogen that its chemical potential and its diffusion coefficient can be determined rather easily by electrochemical techniques or by measuring partial pressures at moderate temperatures around 300 K. With increasing H-content the sites are usually filled from lower to higher energies. As a consequence Henry's Law is not fulfilled and the diffusion coefficient increases because at high concentrations low energy sites are saturated and additional H-atoms have to perform their random walk through sites of low occupancy or small time of residence, respectively. Some results for metallic glasses, nanocrystalline metals, deformed metals, and metallic multi layers are presented and compared with the model. Thus information on the interaction between defects (dislocations, grain boundaries, distorted tetrahedral sites in glasses) and hydrogen are obtained. For extended defects the diffusion is strongly anisotropic, i.e. it differs in a Pd/Nb-multi layer by a factor of 10 5 for diffusion in plane and out of plane. (orig.)

MODELING STYRENE HYDROGENATION KINETICS USING PALLADIUM CATALYSTS

Directory of Open Access Journals (Sweden)

G. T. Justino

Full Text Available Abstract The high octane number of pyrolysis gasoline (PYGAS explains its insertion in the gasoline pool. However, its use is troublesome due to the presence of gum-forming chemicals which, in turn, can be removed via hydrogenation. The use of Langmuir-Hinshelwood kinetic models was evaluated for hydrogenation of styrene, a typical gum monomer, using Pd/9%Nb2O5-Al2O3 as catalyst. Kinetic models accounting for hydrogen dissociative and non-dissociative adsorption were considered. The availability of one or two kinds of catalytic sites was analyzed. Experiments were carried out in a semi-batch reactor at constant temperature and pressure in the absence of transport limitations. The conditions used in each experiment varied between 16 - 56 bar and 60 - 100 ºC for pressure and temperature, respectively. The kinetic models were evaluated using MATLAB and EMSO software. Models using adsorption of hydrogen and organic molecules on the same type of site fitted the data best.

The behavior of hydrogen in metals

International Nuclear Information System (INIS)

Hirabayashi, Makoto

1975-01-01

Explanation is made on the equilibrium diagrams of metal-hydrogen systems and the state of hydrogen in metals. Some metals perform exothermic reaction with hydrogen, and the others endothermic reaction. The former form stable hydrides and solid solutions over a wide range of composition. Hydrogen atoms in fcc and bcc metals are present at the interstitial positions of tetrahedron lattice and octahedron lattice. For example, hydrogen atoms in palladium are present at the intersititial positions of octahedron. When the ratio of the composition of hydrogen and palladium is 1:1, the structure becomes NaCl type. Hydrogen atoms in niobium and vanadium and present interstitially in tetrahedron lattice. Metal hydrides with high hydrogen concentration are becoming important recently as the containers of hydrogen. Hydrogen atoms diffuse in metals quite easily. The activation energy of the diffusion of hydrogen atoms in Nb and V is about 2-3 kcal/g.atom. The diffusion coefficient is about 10 -5 cm 2 /sec in alpha phase at room temperature. The number of jumps of a hydrogen atom between neighboring lattice sites is 10 11 --10 12 times per second. This datum is almost the same as that of liquid metals. Discussion is also made on the electronic state of hydrogen in metals. (Fukutomi, T.)

Methanation of hydrogen and carbon dioxide

International Nuclear Information System (INIS)

Burkhardt, Marko; Busch, Günter

2013-01-01

Highlights: • The biologic methanation of exclusively gases like hydrogen and carbon dioxide is feasible. • Electrical energy can be stored in the established gas grid by conversion to methane. • The quality of produced biogas is very high (c CH4 = 98 vol%). • The conversion rate is depending on H 2 -flow rate. - Abstract: A new method for the methanation of hydrogen and carbon dioxide is presented. In a novel anaerobic trickle-bed reactor, biochemical catalyzed methanation at mesophilic temperatures and ambient pressure can be realized. The conversion of gaseous substrates by immobilized hydrogenotrophic methanogens is a unique feature of this reactor type. The already patented reactor produces biogas which has a very high quality (c CH4 = 97.9 vol%). Therefore, the storage of biogas in the existing natural gas grid is possible without extensive purification. The specific methane production was measured with P = 1.17 Nm CH4 3 /(m R 3 d). It is conceivable to realize the process at sites that generate solar or wind energy and sites subject to the conditions for hydrogen electrolysis (or other methods of hydrogen production). The combination with conventional biogas plants under hydrogen addition to methane enrichment is possible as well. The process enables the coupling of various renewable energy sources

Atomic hydrogen and oxygen adsorptions in single-walled zigzag silicon nanotubes

International Nuclear Information System (INIS)

Chen, Haoliang; Ray, Asok K.

2013-01-01

Ab initio calculations have been performed to study the electronic and geometric structure properties of zigzag silicon nanotubes. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP hybrid functional. The largest zigzag SiNT studied here, (12, 0), has a binding energy per atom of 3.584 eV. Atomic hydrogen and oxygen adsorptions on (9, 0) and (10, 0) nanotubes have also been studied by optimizing the distances of the adatoms from both inside and outside the tube. The adatom is initially placed in four adsorption sites-parallel bridge (PB), zigzag bridge (ZB), hollow, and on-top site. The on-top site is the most preferred site for hydrogen atom adsorbed on (9, 0), with an adsorption energy of 3.0 eV and an optimized distance of 1.49 Å from the adatom to the nearest silicon atom. For oxygen adsorption on (9, 0), the most preferred site is the ZB site, with an adsorption energy of 5.987 eV and an optimized distance of 1.72 Å. For atomic hydrogen adsorption on (10, 0), the most preferred site is also the on-top site with an adsorption energy of 3.174 eV and an optimized distance of 1.49 Å. For adsorption of atomic oxygen on (10, 0), the most preferred site is PB site, with an adsorption energy of 6.306 eV and an optimized distance of 1.71 Å. The HOMO–LUMO gaps of (9, 0) after adsorptions of hydrogen and oxygen atoms decrease while the HOMO–LUMO gaps of (10, 0) increase after adsorption of hydrogen and oxygen

A first-principles study on hydrogen in ZnS: Structure, stability and diffusion

Energy Technology Data Exchange (ETDEWEB)

Sun, Yu [State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China); Xie, Sheng-Yi, E-mail: ayikongjian@gmail.com [State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China); Meng, Xing, E-mail: mengxingjlu@163.com [College of Physics, Jilin University, Changchun 130012 (China)

2015-02-20

Based on first-principles calculations, the local structures and their energetic stability for impurity hydrogen (H) in semiconductor ZnS are investigated. H is most favorable to dwell in the bond center (BC) site in ZnS. The antibonding site of Zn (AB{sub Zn}) has close energy with BC. The antibonding site of S (AB{sub S}) and interstitial (I{sub H}) site have 0.19 eV and 0.44 eV energy cost, separately. The bond strength with S and Zn determines the stability of impurity H in ZnS. Meanwhile, H is highly moveable in ZnS. At the room temperature, H can overcome the barrier to diffuse through the neighboring BC site. - Highlights: • Local structures for hydrogen in ZnS are investigated. • Impurity level of hydrogen is modulated by bonding with S or Zn. • Hydrogen is highly moveable in ZnS.

Estimation of the molecular hydrogen soil uptake and traffic emissions at a suburban site near Paris through hydrogen, carbon monoxide, and radon-222 semicontinuous measurements

International Nuclear Information System (INIS)

Yver, C.; Schmidt, M.; Bousquet, P.; Ramonet, M.; Bousquet, P.; Zahorowski, W.

2009-01-01

Since June 2006, simultaneous semicontinuous measurements of tropospheric molecular hydrogen (H 2 ), carbon monoxide (CO), and radon-222 ( 222 Rn) have been performed at Gif-sur-Yvette (Paris region), a suburban atmospheric measurement site in France. Molecular hydrogen mixing ratios range from 500 to 1000 ppb, CO mixing ratios vary from 100 to 1400 ppb, and 222 Rn concentrations fluctuate from 0 to 20 Bq m -3 . The H 2 seasonal cycle shows the expected pattern for the Northern Hemisphere with a maximum in spring and a minimum in autumn. We inferred a mean baseline value of 533 ppb with a peak-to-peak amplitude of 30 ppb. Carbon monoxide exhibits a seasonal cycle with a maximum in winter and a minimum in summer. The mean baseline value reaches 132 ppb with a peak-to-peak amplitude of 40 ppb. Radon-222 presents weak seasonal variations with a maximum in autumn/winter and a minimum in spring/summer. The diurnal cycles of H 2 and CO are dominated by emissions from nearby traffic with two peaks during morning and evening rush hours. The typical H 2 /CO emission ratio from traffic is found to be 0.47 ± 0.08 on a molar basis (ppb/ppb). The radon tracer method is applied to nighttime H 2 observations to estimate the H 2 soil uptake of the nocturnal catchment area of our sampling site. The influences from nocturnal local anthropogenic combustion sources are estimated by parallel measurements of CO at 0.14 * 10 -5 g(H 2 ) m -2 h -1 . The mean inferred dry deposition velocity is 0.024 ± 0.013 cm s -1 with a seasonal amplitude of 40% at Gif-sur-Yvette.

Wind-To-Hydrogen Energy Pilot Project

Energy Technology Data Exchange (ETDEWEB)

Ron Rebenitsch; Randall Bush; Allen Boushee; Brad G. Stevens; Kirk D. Williams; Jeremy Woeste; Ronda Peters; Keith Bennett

2009-04-24

WIND-TO-HYDROGEN ENERGY PILOT PROJECT: BASIN ELECTRIC POWER COOPERATIVE In an effort to address the hurdles of wind-generated electricity (specifically wind's intermittency and transmission capacity limitations) and support development of electrolysis technology, Basin Electric Power Cooperative (BEPC) conducted a research project involving a wind-to-hydrogen system. Through this effort, BEPC, with the support of the Energy & Environmental Research Center at the University of North Dakota, evaluated the feasibility of dynamically scheduling wind energy to power an electrolysis-based hydrogen production system. The goal of this project was to research the application of hydrogen production from wind energy, allowing for continued wind energy development in remote wind-rich areas and mitigating the necessity for electrical transmission expansion. Prior to expending significant funding on equipment and site development, a feasibility study was performed. The primary objective of the feasibility study was to provide BEPC and The U.S. Department of Energy (DOE) with sufficient information to make a determination whether or not to proceed with Phase II of the project, which was equipment procurement, installation, and operation. Four modes of operation were considered in the feasibility report to evaluate technical and economic merits. Mode 1 - scaled wind, Mode 2 - scaled wind with off-peak, Mode 3 - full wind, and Mode 4 - full wind with off-peak In summary, the feasibility report, completed on August 11, 2005, found that the proposed hydrogen production system would produce between 8000 and 20,000 kg of hydrogen annually depending on the mode of operation. This estimate was based on actual wind energy production from one of the North Dakota (ND) wind farms of which BEPC is the electrical off-taker. The cost of the hydrogen produced ranged from $20 to $10 per kg (depending on the mode of operation). The economic sensitivity analysis performed as part of the

Technical project of complex fast cycle heat treatment of hydrogenous coal preparation

OpenAIRE

Moiseev, V. A.; Andrienko, V. G.; Pileckij, V. G.; Urvancev, A. I.; Gvozdyakov, Dmitry Vasilievich; Gubin, Vladimir Evgenievich; Matveev, Aleksandr Sergeevich; Savostiyanova, Ludmila Viktorovna

2015-01-01

Problems of heat-treated milled hydrogenous coal preparation site creation in leading fast cycle heat treatment complex were considered. Conditions for effective use of electrostatic methods of heat-treated milled hydrogenous coal preparation were set. Technical project of heat treatment of milled hydrogenous coal preparation site was developed including coupling of working equipment complex on fast heat treatment and experimental samples of equipment being designed for manufacturing. It was ...

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

Directory of Open Access Journals (Sweden)

Hailey R Bureau

Full Text Available Steered Molecular Dynamics (SMD has been seen to provide the potential of mean force (PMF along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD. Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.

Hydrogen as indicator for redox conditions and dechlorination

NARCIS (Netherlands)

Meer, J. ter; Gerritse, J.; Mauro, C. di; Harkes, M.P.; Rijnaarts, H.H.M.

2000-01-01

The use of intrinsic degradation processes (natural attenuation) is becoming the basis for the restoration of many contaminated sites. Within this context, measuring concentrations of hydrogen in groundwater is important in two ways. Firstly, the hydrogen concentration can be used to characterize

Energy storage applications of activated carbons: supercapacitors and hydrogen storage

OpenAIRE

Sevilla Solís, Marta; Mokaya, Robert

2014-01-01

Porous carbons have several advantageous properties with respect to their use in energy applications that require constrained space such as in electrode materials for supercapacitors and as solid state hydrogen stores. The attractive properties of porous carbons include, ready abundance, chemical and thermal stability, ease of processability and low framework density. Activated carbons, which are perhaps the most explored class of porous carbons, have been traditionally employed as catalyst s...

Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation.

Science.gov (United States)

Wang, Ying; Qian, Hu-Jun; Morokuma, Keiji; Irle, Stephan

2012-07-05

Ab initio coupled cluster and density functional theory studies of atomic hydrogen addition to the central region of pyrene and coronene as molecular models for graphene hydrogenation were performed. Fully relaxed potential energy curves (PECs) were computed at the spin-unrestricted B3LYP/cc-pVDZ level of theory for the atomic hydrogen attack of a center carbon atom (site A), the midpoint of a neighboring carbon bond (site B), and the center of a central hexagon (site C). Using the B3LYP/cc-pVDZ PEC geometries, we evaluated energies at the PBE density functional, as well as ab initio restricted open-shell ROMP2, ROCCSD, and ROCCSD(T) levels of theory, employing cc-pVDZ and cc-pVTZ basis sets, and performed a G2MS extrapolation to the ROCCSD(T)/cc-pVTZ level of theory. In agreement with earlier studies, we find that only site A attack leads to chemisorption. The G2MS entrance channel barrier heights, binding energies, and PEC profiles are found to agree well with a recent ab initio multireference wave function theory study (Bonfanti et al. J. Chem. Phys.2011, 135, 164701), indicating that single-reference open-shell methods including B3LYP are sufficient for the theoretical treatment of the interaction of graphene with a single hydrogen atom.

Quantum chemical simulation of hydrogen like states in silicon and diamond

International Nuclear Information System (INIS)

Gel'fand, R.B.; Gordeev, V.A.; Gorelkinskij, Yu.V.

1989-01-01

The quantum-chemical methods of the complete neglect of differential overlap (CNDO) and intermediate neglect of differential overlap (INDO) are used to calculate the electronic structure of atomic hydrogen (muonium) located at different interstital sites of the silicon and diamond crystal lattices. The electronic g- and hyperfine interaction tensors of the impure atom are determined.The results obtained are compared with the experimental data on the 'normal' (Mu') and 'anomalous' (Mu * ) muonium centers as well as on the hydrogen-bearing Si-AA9 EPR center which is a hydrogen-bearing analogue of (Mu * ). The most likely localization sites for hydrogen (muonium) atoms in silicon and diamond crystals are established. 22 refs

Depth profiling of hydrogen in ferritic/martensitic steels by means of a tritium imaging plate technique

International Nuclear Information System (INIS)

Otsuka, Teppei; Tanabe, Tetsuo

2013-01-01

Highlights: ► We applied a tritium imaging plate technique to depth profiling of hydrogen in bulk. ► Changes of hydrogen depth profiles in the steel by thermal annealing were examined. ► We proposed a release model of plasma-loaded hydrogen in the steel. ► Hydrogen is trapped at trapping sites newly developed by plasma loading. ► Hydrogen is also trapped at surface oxides and hardly desorbed by thermal annealing. -- Abstract: In order to understand how hydrogen loaded by plasma in F82H is removed by annealing at elevated temperatures in vacuum, depth profiles of plasma-loaded hydrogen were examined by means of a tritium imaging plate technique. Owing to large hydrogen diffusion coefficients in F82H, the plasma-loaded hydrogen easily penetrates into a deeper region becoming solute hydrogen and desorbs by thermal annealing in vacuum. However the plasma-loading creates new hydrogen trapping sites having larger trapping energy than that for the intrinsic sites beyond the projected range of the loaded hydrogen. Some surface oxides also trap an appreciable amount of hydrogen which is more difficult to remove by the thermal annealing

Configuration and mobility of hydrogen implanted in aluminium

International Nuclear Information System (INIS)

Bugeat, J.P.; Chami, A.C.; Ligeon, E.

1976-01-01

Localization methods through channeling and nuclear reaction analysis using low energy ion beam were applied to the study of deuterium and hydrogen implanted in aluminium single crystals. It was shown that implanted hydrogen occupies a tetrahedral site in the lattice as far as the implantation temperature is lower than 175K. This fact is interpreted by considering an interaction between hydrogen and monovacancies created during the implantation [fr

[NiFe] hydrogenase structural and functional models: new bio-inspired catalysts for hydrogen evolution; Modeles structuraux et fonctionnels du site actif des hydrogenases [NiFe]: de nouveaux catalyseurs bio-inspires pour la production d'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Oudart, Y

2006-09-15

Hydrogenase enzymes reversibly catalyze the oxidation and production of hydrogen in a range close to the thermodynamic potential. The [NiFe] hydrogenase active site contains an iron-cyano-carbonyl moiety linked to a nickel atom which is in an all sulphur environment. Both the active site originality and the potential development of an hydrogen economy make the synthesis of functional and structural models worthy. To take up this challenge, we have synthesised mononuclear ruthenium models and more importantly, nickel-ruthenium complexes, mimicking some structural features of the [NiFe] hydrogenase active site. Ruthenium is indeed isoelectronic to iron and some of its complexes are well-known to bear hydrides. The compounds described in this study have been well characterised and their activity in proton reduction has been successfully tested. Most of them are able to catalyze this reaction though their electrocatalytic potentials remain much more negative compared to which of platinum. The studied parameters point out the importance of the complexes electron richness, especially of the nickel environment. Furthermore, the proton reduction activity is stable for several hours at good rates. The ruthenium environment seems important for this stability. Altogether, these compounds represent the very first catalytically active [NiFe] hydrogenase models. Important additional results of this study are the synergetic behaviour of the two metals in protons reduction and the evidence of a protonation step as the limiting step of the catalytic cycle. We have also shown that a basic site close to ruthenium improves the electrocatalytic potential of the complexes. (author)

Hydrogen economy and nuclear energy

International Nuclear Information System (INIS)

Knapp, V.

2004-01-01

Global energy outlooks based on present trends, such as WETO study, give little optimism about fulfilling Kyoto commitments in controlling CO2 emissions and avoiding unwanted climate consequences. Whilst the problem of radioactive waste has a prominence in public, in spite of already adequate technical solutions of safe storage for future hundreds and thousands of years, there s generally much less concern with influence of fossil fuels on global climate. In addition to electricity production, process heat and transportation are approximately equal contributors to CO2 emission. Fossil fuels in transportation present also a local pollution problem in congested regions. Backed by extensive R and D, hydrogen economy is seen as the solution, however, often without much thought where from the hydrogen in required very large quantities may come. With welcome contributions from alternative sources, nuclear energy is the only source of energy capable of producing hydrogen in very large amounts, without parallel production of CO2. Future high temperature reactors could do this most efficiently. In view of the fact that nuclear weapon proliferation is not under control, extrapolation from the present level of nuclear power to the future level required by serious attempts to reduce global CO2 emission is a matter of justified concern. Finding the sites for many hundreds of new reactors would, alone, be a formidable problem in developed regions with high population density. What is generally less well understood and not validated is that the production of nuclear hydrogen allows the required large increases of nuclear power without the accompanied increase of proliferation risks. Unlike electricity, hydrogen can be economically shipped or transported by pipelines to places very far from the place of production. Thus, nuclear production of hydrogen can be located and concentrated at few remote, controllable sites, far from the population centers and consumption regions. At such

Hydrogen trapping energy levels and hydrogen diffusion at high and low strain rates (~10{sup 5} s{sup −1} and 10{sup −7} s{sup −1}) in lean duplex stainless steel

Energy Technology Data Exchange (ETDEWEB)

Silverstein, R., E-mail: barrav@post.bgu.ac.il; Eliezer, D.

2016-09-30

Duplex stainless steels (DSS) alloys are high strength steels combined with ductility and excellent resistance to stress corrosion cracking, which makes them attractive for the pressure vessels or underwater pipelines industries. Hydrogen embrittlement (HE) is caused by the action of hydrogen in combination with residual or applied stress and can lead to the mechanical degradation of a material. Dynamic and quasi-static experiments were conducted at room temperature and strain rates of 10{sup 5} s{sup −1} and 10{sup −7} s{sup −1} on gas-phase hydrogen charged DSS. Hydrogen trapping in the various defects and its effect on the mechanical properties are discussed in details. A linear model of Lee and Lee was applied to calculate the trap activation energies. It was found that lower strain rates (~10{sup −7} s{sup −1}) will create less deep hydrogen trapping energies values; ~40% lower than in non-loaded sample. In addition, higher dynamic pressure will create higher trapping energy sites for hydrogen. Based on our experimental studies we developed an analytical model for hydrogen trapping. We have found that the strain rate has a direct influence on both hydrogen diffusion and hydrogen potential trapping sites. During deformation processes created at low strain rates (~10{sup −7} s{sup −1}) hydrogen has enough time to migrate with dislocations from deeper potential trapping sites to lower potential trapping sites.

Evidence From Hydrogen Isotopes in Meteorites for a Martian Permafrost

Science.gov (United States)

Usui, T.; Alexander, C. M. O'D.; Wang, J.; Simon, J. I.; Jones, J. H.

2014-01-01

Fluvial landforms on Mars suggest that it was once warm enough to maintain persistent liquid water on its surface. The transition to the present cold and dry Mars is closely linked to the history of surface water, yet the evolution of surficial water is poorly constrained. We have investigated the evolution of surface water/ ice and its interaction with the atmosphere by measurements of hydrogen isotope ratios (D/H: deuterium/ hydrogen) of martian meteorites. Hydrogen is a major component of water (H2O) and its isotopes fractionate significantly during hydrological cycling between the atmosphere, surface waters, ground ice, and polar cap ice. Based on in situ ion microprobe analyses of three geochemically different shergottites, we reported that there is a water/ice reservoir with an intermediate D/H ratio (delta D = 1,000?2500 %) on Mars. Here we present the possibility that this water/ice reservoir represents a ground-ice/permafrost that has existed relatively intact over geologic time.

Constraining climate change with nuclear electricity and hydrogen (N + H2)

International Nuclear Information System (INIS)

Miller, A.I.; Duffey, R.B.

2003-08-01

Electricity produced from non-carbon-based sources is the only available technology to curb the rise of CO 2 levels in the Earth's atmosphere. While it is comparatively easy to replace carbon-fuelled electricity production with nuclear and other non-carbon sources, electricity will also have to penetrate deeply into transportation to achieve sufficient leverage to displace existing carbon-based energy use. The use of hydrogen, produced by water electrolysis, resolves the intractability of on-board storage of electricity, and provides a distributed source. This paper first reviews the scenarios for future energy use and supply created by the Intergovernmental Panel on Climate Change (IPCC), which are also representative of the main IAEA/NEA scenarios. It then discusses ways in which non-carbon-based energy can be applied to the transportation sector in the form of hydrogen. Finally, the potential effects of this application have been calculated for the key IPCC marker scenarios using the MAGICC-SCENGEN software package. A mechanism inherent in the model can provide quite accurate prediction of the effect of CO 2 concentration on global temperatures 20 years later. This provides a useful and new way to estimate the effects of delayed action to reduce CO 2 emissions. The IPCC's scenarios already include considerable expansion of energy from nuclear and other sustainable energy sources (e.g. wind, solar, biomass), but the extent is generally too small to substantially restrain the build-up of greenhouse gases in the Earth's atmosphere and to diminish the consequent projected rate of rise of average global temperatures. Much greater substitution is needed, and this paper argues that only nuclear power can provide the preponderant source of energy for a sufficient and sustainable switch away from carbon. Though the storage of spent-fuel wastes is now developed technology, waste disposal is often cited as a constraint on nuclear power. It is a strange objection given that

Hydrogen trapping ability of the pyridine-lithium⁺ (1:1) complex.

Science.gov (United States)

Chattaraj, Saparya; Srinivasu, K; Mondal, Sukanta; Ghosh, Swapan K

2015-03-26

Theoretical studies have been carried out at different levels of theory to verify the hydrogen adsorption characteristics of pyridine-lithium ion (1:1) complexes. The nature of interactions associated with the bonding between pyridine and lithium as well as that between lithium and adsorbed molecular hydrogen is studied through the calculation of electron density and electron-density-based reactivity descriptors. The pyridine-lithium ion complex has been hydrogenated systematically around the lithium site, and each lithium site is found to adsorb a maximum of four hydrogen molecules with an interaction energy of ∼-4.0 kcal/mol per molecule of H2. The fate of the hydrogen adsorbed in a pyridine-lithium ion complex (corresponding to the maximum adsorption) is studied in the course of a 2 ps time evolution through ab initio molecular dynamics simulation at different temperatures. The results reveal that the complex can hold a maximum of four hydrogen molecules at a temperature of 77 K, whereas it can hold only two molecules of hydrogen at 298 K.

Hycom Pre - Feasibility study. Final report[Hydrogen communities

Energy Technology Data Exchange (ETDEWEB)

Lacobazzi, A; Mario, F di [ENEA, (Italy); Hasenauer, U [Fraunhofer IS, (Germany); Joergensen, B H; Bromand Noergaard, P [Risoe National Lab., (Denmark)

2005-07-01

The Quick-start Programme of the European Union Initiative for Growth identifies the hydrogen economy as one of the key areas for investment in the medium term (2004-2015). In this context the HyCOM (Hydrogen Communities) programme has been initiated. The main goal of this programme is the creation of a limited number of strategically sited stand-alone hydrogen communities producing hydrogen from various primary sources (mostly renewables) and using it for heat and electricity production and as fuel for vehicles. This report looks at the establishment of such hydrogen communities, analysing the main technical, economic, social, and environmental aspects as well as financial and regulatory barriers associated with the creation and operation of hydrogen communities. It also proposes a number of concepts for Hydrogen Communities and criteria with which a Hydrogen Community should be evaluated. The study is not in any way intended to be prescriptive. (ln)

[NiFe] hydrogenase structural and functional models: new bio-inspired catalysts for hydrogen evolution; Modeles structuraux et fonctionnels du site actif des hydrogenases [NiFe]: de nouveaux catalyseurs bio-inspires pour la production d'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Oudart, Y

2006-09-15

Hydrogenase enzymes reversibly catalyze the oxidation and production of hydrogen in a range close to the thermodynamic potential. The [NiFe] hydrogenase active site contains an iron-cyano-carbonyl moiety linked to a nickel atom which is in an all sulphur environment. Both the active site originality and the potential development of an hydrogen economy make the synthesis of functional and structural models worthy. To take up this challenge, we have synthesised mononuclear ruthenium models and more importantly, nickel-ruthenium complexes, mimicking some structural features of the [NiFe] hydrogenase active site. Ruthenium is indeed isoelectronic to iron and some of its complexes are well-known to bear hydrides. The compounds described in this study have been well characterised and their activity in proton reduction has been successfully tested. Most of them are able to catalyze this reaction though their electrocatalytic potentials remain much more negative compared to which of platinum. The studied parameters point out the importance of the complexes electron richness, especially of the nickel environment. Furthermore, the proton reduction activity is stable for several hours at good rates. The ruthenium environment seems important for this stability. Altogether, these compounds represent the very first catalytically active [NiFe] hydrogenase models. Important additional results of this study are the synergetic behaviour of the two metals in protons reduction and the evidence of a protonation step as the limiting step of the catalytic cycle. We have also shown that a basic site close to ruthenium improves the electrocatalytic potential of the complexes. (author)

Potential of AlN nanostructures as hydrogen storage materials.

Science.gov (United States)

Wang, Qian; Sun, Qiang; Jena, Puru; Kawazoe, Yoshiyuki

2009-03-24

The capability of AlN nanostructures (nanocages, nanocones, nanotubes, and nanowires) to store hydrogen has been studied using gradient-corrected density functional theory. In contrast to bulk AlN, which has the wurtzite structure and four-fold coordination, the Al sites in AlN nanostructures are unsaturated and have two- and three-fold coordination. Each Al atom is capable of binding one H(2) molecule in quasi-molecular form, leading to 4.7 wt % hydrogen, irrespective of the topology of the nanostructures. With the exception of AlN nanotubes, energetics does not support the adsorption of additional hydrogen. The binding energies of hydrogen to these unsaturated metal sites lie in the range of 0.1-0.2 eV/H(2) and are ideal for applications under ambient thermodynamic conditions. Furthermore, these materials do not suffer from the clustering problem that often plagues metal-coated carbon nanostructures.

Regulatory and standard issues on hydrogen in 2009. Investigation report

International Nuclear Information System (INIS)

Tigreat, Delphine

2009-01-01

This report proposes an overview of the French and European regulations and standards regarding the use of hydrogen as an energy vector. The European and French regulations concern hydrogen production, storage and use on site and in transports of hazardous goods, the homologation of hydrogen powered vehicles, or the transport of hydrogen in ducts. Some standards are presented. A comparison is proposed between France and Germany, other European countries and the USA

Constrained evolution in numerical relativity

Science.gov (United States)

Anderson, Matthew William

The strongest potential source of gravitational radiation for current and future detectors is the merger of binary black holes. Full numerical simulation of such mergers can provide realistic signal predictions and enhance the probability of detection. Numerical simulation of the Einstein equations, however, is fraught with difficulty. Stability even in static test cases of single black holes has proven elusive. Common to unstable simulations is the growth of constraint violations. This work examines the effect of controlling the growth of constraint violations by solving the constraints periodically during a simulation, an approach called constrained evolution. The effects of constrained evolution are contrasted with the results of unconstrained evolution, evolution where the constraints are not solved during the course of a simulation. Two different formulations of the Einstein equations are examined: the standard ADM formulation and the generalized Frittelli-Reula formulation. In most cases constrained evolution vastly improves the stability of a simulation at minimal computational cost when compared with unconstrained evolution. However, in the more demanding test cases examined, constrained evolution fails to produce simulations with long-term stability in spite of producing improvements in simulation lifetime when compared with unconstrained evolution. Constrained evolution is also examined in conjunction with a wide variety of promising numerical techniques, including mesh refinement and overlapping Cartesian and spherical computational grids. Constrained evolution in boosted black hole spacetimes is investigated using overlapping grids. Constrained evolution proves to be central to the host of innovations required in carrying out such intensive simulations.

Stability and Electronic Properties of Hydrogenated Zigzag Carbon Nanotube Focused on Stone-Wales Defect

International Nuclear Information System (INIS)

Pan Li-Jun; Zhang Jie; Chen Wei-Guang; Tang Ya-Nan

2015-01-01

We present a first-principles study of the chemisorption of hydrogen on a Stone-Wales (SW) defective carbon nanotube (10,0). The investigated configurations include four configurations covering single defects and double defects. One hydrogen dimer adsorption is energetically favored on bonds shared by carbon heptagon-heptagon for configurations with the defect parallel to the tube axis compared with the carbon pentagon-hexagon sites for ones with a slanted defect. This different behavior is also demonstrated for hydrogen dimer chain adsorption, the favored site for the former ones is through the defect, which is the nearest neighbor site to defect for the latter ones. It is found that the energy band gaps of hydrogenated configurations may be enlarged or decreased by altering the adsorption site or defect position. The semiconductor-to-metal transition may occur for configurations with the defect or defects parallel to the tube axis due to low electronic localization. Our results highlight the interest of the interaction of multi-factor system by providing a detailed bond and position picture of a hydrogenated defective carbon nanotube (10,0). (paper)

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.

Science.gov (United States)

Kenny, Peter W; Montanari, Carlos A; Prokopczyk, Igor M; Ribeiro, Jean F R; Sartori, Geraldo Rodrigues

2016-05-12

Hydrogen bonding is discussed in the context of medicinal chemistry design. Minimized molecular electrostatic potential (Vmin) is shown to be an effective predictor of hydrogen bond basicity (pKBHX), and predictive models are presented for a number of hydrogen bond acceptor types relevant to medicinal chemistry. The problems posed by the presence of nonequivalent hydrogen bond acceptor sites in molecular structures are addressed by using nonlinear regression to fit measured pKBHX to calculated Vmin. Predictions are made for hydrogen bond basicity of fluorine in situations where relevant experimental measurements are not available. It is shown how predicted pKBHX can be used to provide insight into the nature of bioisosterism and to profile heterocycles. Examples of pKBHX prediction for molecular structures with multiple, nonequivalent hydrogen bond acceptors are presented.

Investigation of nanocrystalline Gd films loaded with hydrogen

KAUST Repository

Hruška, Petr; Čí žek, Jakub; Dobroň, Patrik; Anwand, Wolfgang; Mü cklich, Arndt; Gemma, Ryota; Wagner, Stefan; Uchida, Helmut; Pundt, Astrid

2015-01-01

The present work reports on microstructure studies of hydrogen-loaded nanocrystalline Gd films prepared by cold cathode beam sputtering on sapphire (112¯0) substrates. The Gd films were electrochemically step-by-step charged with hydrogen and the structural development with increasing concentration of absorbed hydrogen was studied by transmission electron microscopy and in-situ   X-ray diffraction using synchrotron radiation. The relaxation of hydrogen-induced stresses was examined by acoustic emission measurements. In the low concentration range absorbed hydrogen occupies preferentially vacancy-like defects at GBs typical for nanocrystalline films. With increasing hydrogen concentration hydrogen starts to occupy interstitial sites. At the solid solution limit the grains gradually transform into the ββ-phase (GdH2). Finally at high hydrogen concentrations xH>2.0xH>2.0 H/Gd, the film structure becomes almost completely amorphous. Contrary to bulk Gd specimens, the formation of the γγ-phase (GdH3) was not observed in this work.

Effects of Molybdenum Addition on Hydrogen Desorption of TiC Precipitation-Hardened Steel

Science.gov (United States)

Song, Eun Ju; Baek, Seung-Wook; Nahm, Seung Hoon; Suh, Dong-Woo

2018-03-01

The hydrogen-trap states in TiC and MoC that have coherent interfaces with ferrite were investigated using first-principles calculation. The trapping sites of TiC were the interfaces and interstitial sites of ferrite. On the other hand, the trapping sites of MoC were ferrite interstitial sites; the interface had a negative binding energy with H. Thermal desorption analysis confirms that the amounts of diffusible hydrogen were significantly reduced by addition of Mo in Ti-bearing steel.

Metrology for hydrogen energy applications: a project to address normative requirements

Science.gov (United States)

Haloua, Frédérique; Bacquart, Thomas; Arrhenius, Karine; Delobelle, Benoît; Ent, Hugo

2018-03-01

Hydrogen represents a clean and storable energy solution that could meet worldwide energy demands and reduce greenhouse gases emission. The joint research project (JRP) ‘Metrology for sustainable hydrogen energy applications’ addresses standardisation needs through pre- and co-normative metrology research in the fast emerging sector of hydrogen fuel that meet the requirements of the European Directive 2014/94/EU by supplementing the revision of two ISO standards that are currently too generic to enable a sustainable implementation of hydrogen. The hydrogen purity dispensed at refueling points should comply with the technical specifications of ISO 14687-2 for fuel cell electric vehicles. The rapid progress of fuel cell technology now requires revising this standard towards less constraining limits for the 13 gaseous impurities. In parallel, optimized validated analytical methods are proposed to reduce the number of analyses. The study aims also at developing and validating traceable methods to assess accurately the hydrogen mass absorbed and stored in metal hydride tanks; this is a research axis for the revision of the ISO 16111 standard to develop this safe storage technique for hydrogen. The probability of hydrogen impurity presence affecting fuel cells and analytical techniques for traceable measurements of hydrogen impurities will be assessed and new data of maximum concentrations of impurities based on degradation studies will be proposed. Novel validated methods for measuring the hydrogen mass absorbed in hydrides tanks AB, AB2 and AB5 types referenced to ISO 16111 will be determined, as the methods currently available do not provide accurate results. The outputs here will have a direct impact on the standardisation works for ISO 16111 and ISO 14687-2 revisions in the relevant working groups of ISO/TC 197 ‘Hydrogen technologies’.

How well do different tracers constrain the firn diffusivity profile?

Directory of Open Access Journals (Sweden)

C. M. Trudinger

2013-02-01

Full Text Available Firn air transport models are used to interpret measurements of the composition of air in firn and bubbles trapped in ice in order to reconstruct past atmospheric composition. The diffusivity profile in the firn is usually calibrated by comparing modelled and measured concentrations for tracers with known atmospheric history. However, in most cases this is an under-determined inverse problem, often with multiple solutions giving an adequate fit to the data (this is known as equifinality. Here we describe a method to estimate the firn diffusivity profile that allows multiple solutions to be identified, in order to quantify the uncertainty in diffusivity due to equifinality. We then look at how well different combinations of tracers constrain the firn diffusivity profile. Tracers with rapid atmospheric variations like CH₃CCl₃, HFCs and ¹⁴CO₂ are most useful for constraining molecular diffusivity, while &delta:¹⁵N₂ is useful for constraining parameters related to convective mixing near the surface. When errors in the observations are small and Gaussian, three carefully selected tracers are able to constrain the molecular diffusivity profile well with minimal equifinality. However, with realistic data errors or additional processes to constrain, there is benefit to including as many tracers as possible to reduce the uncertainties. We calculate CO₂ age distributions and their spectral widths with uncertainties for five firn sites (NEEM, DE08-2, DSSW20K, South Pole 1995 and South Pole 2001 with quite different characteristics and tracers available for calibration. We recommend moving away from the use of a firn model with one calibrated parameter set to infer atmospheric histories, and instead suggest using multiple parameter sets, preferably with multiple representations of uncertain processes, to assist in quantification of the uncertainties.

Fabrication of efficient TiO2-RGO heterojunction composites for hydrogen generation via water-splitting: Comparison between RGO, Au and Pt reduction sites

Science.gov (United States)

El-Bery, Haitham M.; Matsushita, Yoshihisa; Abdel-moneim, Ahmed

2017-11-01

A facile one-step synthesis approach of M/TiO2/RGO (M = Au or Pt) ternary composite by hydrothermal treatment for hydrogen generation via water-splitting was investigated. Photocurrent response measurements revealed that TiO2 (P25) nanoparticles anchored on the reduced graphene oxide (RGO) surface exhibited a p-n heterojunction interface by changing the photocurrent direction with the applied bias from reverse to forward potential. H2 evolution rate of TiO2/RGO (5 wt.%) composite was substantially enhanced by 12-fold in comparison to bare TiO2 under simulated solar light irradiation. Cyclic volatmmetry measurements manifested, that the optimized 0.3 wt.% of platinum metal loaded on TiO2/RGO composite was the most active catalytic reduction sites for hydrogen generation reaction with an initial hydrogen rate of 670 μmol h-1. This study sheds the light on the tunable semiconductor type of TiO2/RGO composite fabricated by solution mixing pathway and its merits to improve the photocatalytic activity.

Development of Hydrogen Education Programs for Government Officials

Energy Technology Data Exchange (ETDEWEB)

Baxter, Shannon [South Carolina Hydrogen and Fuel Cell Alliance, Columbia, SC (United States); Keller, Russ [Advanced Technology International, Cedarburg, WI (United States)

2016-03-08

1. Subcontractor/Technical Subject Matter Expert (Tasks 1-3) 2. Technical lead for LFG cleanup and hydrogen production systems Support for Feasibility Study 3. Technical Lead for Feasibility Study Coordination of site preparation activities for all project equipment 4. Host site

Small constrained SP1-7 analogs bind to a unique site and promote anti-allodynic effects following systemic injection in mice.

Science.gov (United States)

Jonsson, A; Fransson, R; Haramaki, Y; Skogh, A; Brolin, E; Watanabe, H; Nordvall, G; Hallberg, M; Sandström, A; Nyberg, F

2015-07-09

Previous results have shown that the substance P (SP) N-terminal fragment SP1-7 may attenuate hyperalgesia and produce anti-allodynia in animals using various experimental models for neuropathic pain. The heptapeptide was found to induce its effects through binding to and activating specific sites apart from any known neurokinin or opioid receptor. Furthermore, we have applied a medicinal chemistry program to develop lead compounds mimicking the effect of SP1-7. The present study was designed to evaluate the pharmacological effect of these compounds using the mouse spared nerve injury (SNI) model of chronic neuropathic pain. Also, as no comprehensive screen with the aim to identify the SP1-7 target has yet been performed we screened our lead compound H-Phe-Phe-NH2 toward a panel of drug targets. The extensive target screen, including 111 targets, did not reveal any hit for the binding site among a number of known receptors or enzymes involved in pain modulation. Our animal studies confirmed that SP1-7, but also synthetic analogs thereof, possesses anti-allodynic effects in the mouse SNI model of neuropathic pain. One of the lead compounds, a constrained H-Phe-Phe-NH2 analog, was shown to exhibit a significant anti-allodynic effect. Copyright © 2015 IBRO. Published by Elsevier Ltd. All rights reserved.

Structure and weak hydrogen bonds in liquid acetaldehyde

Directory of Open Access Journals (Sweden)

Cordeiro Maria A. M.

2004-01-01

Full Text Available Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The OxxxH average distance and the C-HxxxO angle obtained are characteristic of weak hydrogen bonds.

Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

Science.gov (United States)

Chohan, Urslaan K.; Jimenez-Melero, Enrique; Koehler, Sven P. K.

2016-11-01

We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber-Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe-H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm-1, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

Agglomeration Versus Localization Of Hydrogen In BCC Fe Vacancies

International Nuclear Information System (INIS)

Simonetti, S.; Juan, A.; Brizuela, G.; Simonetti, S.

2006-01-01

Severe embrittlement can be produced in many metals by small amounts of hydrogen. The interactions of hydrogen with lattice imperfections are important and often dominant in determining the influence of this impurity on the properties of solids. The interaction between four-hydrogen atoms and a BCC Fe structure having a vacancy has been studied using a cluster model and a semiempirical method. For a study of sequential absorption, the hydrogen atoms were positioned in their energy minima configurations, near to the tetrahedral sites neighbouring the vacancy. VH 2 and VH 3 complexes are energetically the most stables in BCC Fe. The studies about the stability of the hydrogen agglomeration gave as a result that the accumulation is unfavourable in complex vacancy-hydrogen with more than three atoms of hydrogen. (authors)

In situ hydrogen consumption kinetics as an indicator of subsurface microbial activity

Science.gov (United States)

Harris, S.H.; Smith, R.L.; Suflita, J.M.

2007-01-01

There are few methods available for broadly assessing microbial community metabolism directly within a groundwater environment. In this study, hydrogen consumption rates were estimated from in situ injection/withdrawal tests conducted in two geochemically varying, contaminated aquifers as an approach towards developing such a method. The hydrogen consumption first-order rates varied from 0.002 nM h-1 for an uncontaminated, aerobic site to 2.5 nM h-1 for a contaminated site where sulfate reduction was a predominant process. The method could accommodate the over three orders of magnitude range in rates that existed between subsurface sites. In a denitrifying zone, the hydrogen consumption rate (0.02 nM h-1) was immediately abolished in the presence of air or an antibiotic mixture, suggesting that such measurements may also be sensitive to the effects of environmental perturbations on field microbial activities. Comparable laboratory determinations with sediment slurries exhibited hydrogen consumption kinetics that differed substantially from the field estimates. Because anaerobic degradation of organic matter relies on the rapid consumption of hydrogen and subsequent maintenance at low levels, such in situ measures of hydrogen turnover can serve as a key indicator of the functioning of microbial food webs and may be more reliable than laboratory determinations. ?? 2007 Federation of European Microbiological Societies.

A measurement of the proton structure functions from neutrino-hydrogen and antineutrino-hydrogen charged-current interactions

International Nuclear Information System (INIS)

Jones, G.T.; Jones, R.W.L.; Kennedy, B.W.; O'Neale, S.W.; Hamisi, F.; Miller, D.B.; Mobayyen, M.M.; Wainstein, S.; Corrigan, G.; Myatt, G.; Radojicic, D.; Shotton, P.N.; Towers, S.J.; Bullock, F.W.; Burke, S.

1989-01-01

Within the framework of the quark-parton model, the quark and anti-quark structure functions of the proton have been measured by fitting them to the distributions of the events in the Bjorken y variable. The data used form the largest sample of neutrino and antineutrino interactions on a pure hydrogen target available, and come from exposures of BEBC to the CERN wide band neutrino and antineutrino beams. It is found that the ratio d ν /u ν of valence quark distributions falls with increasing Bjorken x. In the context of the quark-parton model the results constrain the isospin composition of the accompanying diquark system. Models involving scattering from diquarks are in disagreement with the data. (orig.)

Hydrogen Oxidation-Selective Electrocatalysis by Fine Tuning of Pt Ensemble Sites to Enhance the Durability of Automotive Fuel Cells.

Science.gov (United States)

Yun, Su-Won; Park, Shin-Ae; Kim, Tae-June; Kim, Jun-Hyuk; Pak, Gi-Woong; Kim, Yong-Tae

2017-02-08

A simple, inexpensive approach is proposed for enhancing the durability of automotive proton exchange membrane fuel cells by selective promotion of the hydrogen oxidation reaction (HOR) and suppression of the oxygen reduction reaction (ORR) at the anode in startup/shutdown events. Dodecanethiol forms a self-assembled monolayer (SAM) on the surface of Pt particles, thus decreasing the number of Pt ensemble sites. Interestingly, by controlling the dodecanethiol concentration during SAM formation, the number of ensemble sites can be precisely optimized such that it is sufficient for the HOR but insufficient for the ORR. Thus, a Pt surface with an SAM of dodecanethiol clearly effects HOR-selective electrocatalysis. Clear HOR selectivity is demonstrated in unit cell tests with the actual membrane electrode assembly, as well as in an electrochemical three-electrode setup with a thin-film rotating disk electrode configuration. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparative study of hydrogen storage on metal doped mesoporous materials

Science.gov (United States)

Carraro, P. M.; Sapag, K.; Oliva, M. I.; Eimer, G. A.

2018-06-01

The hydrogen adsorption capacity of mesoporous materials MCM-41 modified with Co, Fe, Ti, Mg and Ni at 77 K and 10 bar was investigated. Various techniques including XRD, N2 adsorption and DRUV-vis were employed for the materials characterization. The results showed that a low nickel loading on MCM-41 support promoted the presence of hydrogen-favorable sites, increasing the hydrogen storage capacity.

VHTR-based Nuclear Hydrogen Plant Analysis for Hydrogen Production with SI, HyS, and HTSE Facilities

International Nuclear Information System (INIS)

Shin, Youngjoon; Lee, Taehoon; Lee, Kiyoung; Kim, Minhwan

2016-01-01

In this paper, analyses of material and heat balances on the SI, HyS, and HTSE processes coupled to a Very High Temperature gas-cooled Reactor (VHTR) were performed. The hydrogen production efficiency including the thermal to electric energy ratio demanded from each process is found and the normalized evaluation results obtained from three processes are compared to each other. The currently technological issues to maintain the long term continuous operation of each process will be discussed at the conference site. VHTR-based nuclear hydrogen plant analysis for hydrogen production with SI, HyS, and HTSE facilities has been carried out to determine the thermal efficiency. It is evident that the thermal to electrical energy ratio demanded from each hydrogen production process is an important parameter to select the adequate process for hydrogen production. To improve the hydrogen production efficiency in the SI process coupled to the VHTR without electrical power generation, the demand of electrical energy in the SI process should be minimized by eliminating an electrodialysis step to break through the azeotrope of the HI/I_2/H_2O ternary aqueous solution

Studies of hydrogen incorporation in hydrogenated amorphous carbon films by infrared absorption spectroscopy

International Nuclear Information System (INIS)

Alameh, R.; Bounouh, Y.; Sadki, A.; Naud, C.; Theye, M.L.

1997-01-01

Author.Hydrogenated amorphous carbon (a-C:H) films presently attract considerable interest because of their potential applications in the domain of multifunctional coatings: transparent in the infrared, very hard, chemically inert, etc...This material is rather complex since it contains C atoms in both sp 3 (diamond) and sp 2 (graphite) electronic configurations, as well as a large concentration of H atoms. Its properties are strongly dependent on the deposition conditions which determine the film microstructure, i.e. the relative proportions of sp 3 and sp 2 C sites, their connection in the network and the hydrogen bonding modes. It has been suggested that the sp 2 C sites tend to cluster into unsaturated chains ans rings, which are then embedded in the sp 3 C sites m atrix . Hydrogen incorporation plays a crucial role in this intrinsic microheterogeneity, which determines the electronic properties, and especially the gap value, of a-C:H. We here present and discuss the results of Fourrier transform infrared absorption spectroscopy measurements performed on a-C:H films prepared under different conditions and submitted to controlled annealing cycles, which exhibit quite different optical gap values (from 1 to 2.5 eV). We carefully analyze the absorption bands detected in the 400-7500 cm -1 spectral range in terms of the vibration modes of C-H and C-C bonds in different local environments and we interpret the results in relation with the film microstructure and optical properties. Special attention is also paid to the absorption background and to the variations of the whole absorption spectra with measurement temperature

Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles

Science.gov (United States)

Voros, Marton; Brawand, Nicholas; Galli, Giulia

Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations, irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial for charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Our findings suggest that post-synthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films. Work supported by the Center for Advanced Solar Photophysics, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (NB) and U.S. DOE under Contract No. DE-AC02-06CH11357 (MV).

Hydrogen production in a PWR during LOCA

International Nuclear Information System (INIS)

Cassette, P.

1984-01-01

Hydrogen generation during a PWR LOCA has been estimated for design basis accident and for two more severe hypothetical accidents. Hydrogen production during design basis accident is a rather slow mechanism, allowing in the worst case, 15 days to connect a hydrogen recombining unit to the containment atmosphere monitoring system. Hydrogen generated by steam oxidation during more severe hypothetical accidents was found limited by steam availability and fuel melting phenomena. Uncertainty is, however, still remaining on corium-zirconium-steam interaction. In the worst case, calculations lead to the production of 500 kg of hydrogen, thus leading to a volume concentration of 15% in containment atmosphere, assuming homogeneous hydrogen distribution within the reactor building. This concentration is within flammability limits but not within detonation limits. However, hydrogen detonation due to local hydrogen accumulation cannot be discarded. A major uncertainty subsisting on hydrogen hazard is hydrogen distribution during the first hours of the accident. This point determines the effects and consequences of local detonation or deflagration which could possibly be harmful to safeguard systems, or induce missile generation in the reactor building. As electrical supply failures are identified as an important contributor to severe accident risk, corrective actions have been taken in France to improve their reliability, including the installation of a gas turbine on each site to supplement the existing sources. These actions are thus contributing to hydrogen hazard reduction

Impacts of glycolate and formate radiolysis and thermolysis on hydrogen generation rate calculations for the Savannah River Site tank farm

Energy Technology Data Exchange (ETDEWEB)

Crawford, C. L. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); King, W. D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-08-14

Savannah River Remediation (SRR) personnel requested that the Savannah River National Laboratory (SRNL) evaluate available data and determine its applicability to defining the impact of planned glycolate anion additions to Savannah River Site (SRS) High Level Waste (HLW) on Tank Farm flammability (primarily with regard to H₂ production). Flammability evaluations of formate anion, which is already present in SRS waste, were also needed. This report describes the impacts of glycolate and formate radiolysis and thermolysis on Hydrogen Generation Rate (HGR) calculations for the SRS Tank Farm.

Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks

International Nuclear Information System (INIS)

Liu Xiu-Ying; He Jie; Yu Jing-Xin; Fan Zhi-Qin; Li Zheng-Xin

2014-01-01

Molecular hydrogen and spiltover hydrogen storages on five two-dimensional (2D) covalent-organic frameworks (COFs) (PPy-COF, TP-COF, BTP-COF, COF-18 Å, and HHTP-DPB COF) are investigated using the grand canonical Monte Carlo (GCMC) simulations and the density functional theory (DFT), respectively. The GCMC simulated results show that HHTP-DPB COF has the best performance for hydrogen storage, followed by BTP-COF, TP-COF, COF-18 Å, and PPy-COF. However, their adsorption amounts at room temperature are all too low to meet the uptake target set by US Department of Energy (US-DOE) and enable practical applications. The effects of pore size, surface area, and isosteric heat of hydrogen on adsorption amount are considered, which indicate that these three factors are all the important factors for determining the H 2 adsorption amount. The chemisorptions of spiltover hydrogen atoms on these five COFs represented by the cluster models are investigated using the DFT method. The saturation cluster models are constructed by considering all possible adsorption sites for these cluster models. The average binding energy of a hydrogen atom and the saturation hydrogen storage density are calculated. The large average binding energy indicates that the spillover process may proceed smoothly and reversibly. The saturation hydrogen storage density is much larger than the physisorption uptake of H 2 molecules at 298 K and 100 bar (1 bar = 10 5 Pa), and is close to or exceeds the 2010 US-DOE target of 6 wt% for hydrogen storage. This suggests that the hydrogen storage capacities of these COFs by spillover may be significantly enhanced. Thus 2D COFs studied in this paper are suitable hydrogen storage media by spillover

Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles

Energy Technology Data Exchange (ETDEWEB)

Chohan, Urslaan K.; Jimenez-Melero, Enrique [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom); Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); Koehler, Sven P.K., E-mail: sven.koehler@manchester.ac.uk [Dalton Cumbrian Facility, The University of Manchester, Moor Row CA24 3HA (United Kingdom); School of Chemistry, The University of Manchester, Manchester M13 9PL (United Kingdom); Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)

2016-11-30

Highlights: • Potential energy surfaces for H diffusion on Fe(110) calculated. • Full vibrational analysis of surface modes performed. • Vibrational analysis establishes lb site as a transition state to the 3f site. • Pronounced buckling observed in the Fe surface layer. - Abstract: We have computed adsorption energies, vibrational frequencies, surface relaxation and buckling for hydrogen adsorbed on a body-centred-cubic Fe(110) surface as a function of the degree of H coverage. This adsorption system is important in a variety of technological processes such as the hydrogen embrittlement in ferritic steels, which motivated this work, and the Haber–Bosch process. We employed spin-polarised density functional theory to optimise geometries of a six-layer Fe slab, followed by frozen mode finite displacement phonon calculations to compute Fe–H vibrational frequencies. We have found that the quasi-threefold (3f) site is the most stable adsorption site, with adsorption energies of ∼3.0 eV/H for all coverages studied. The long-bridge (lb) site, which is close in energy to the 3f site, is actually a transition state leading to the stable 3f site. The calculated harmonic vibrational frequencies collectively span from 730 to 1220 cm{sup −1}, for a range of coverages. The increased first-to-second layer spacing in the presence of adsorbed hydrogen, and the pronounced buckling observed in the Fe surface layer, may facilitate the diffusion of hydrogen atoms into the bulk, and therefore impact the early stages of hydrogen embrittlement in steels.

Measuring hydrogen-isotope distribution profiles

International Nuclear Information System (INIS)

Poppe, C.H.

1977-01-01

A new nondestructive technique was developed for measuring the depth distribution of hydrogen isotopes absorbed or implanted near the surface of any material. The method allows real-time study of the inventory and diffusion of hydrogen, deuterium, and tritium. Briefly, the technique involves bombarding the surface with a monoenergetic beam of ions chosen for their ability to react with the hydrogen isotope in question and produce fast neutrons. The energy distribution of the neutrons is a sensitive indicator of the energy of the bombarding particles at the instant of reaction, and hence of the depth of the reaction sites below he surface of the material. A sensitivity of one part per million was obtained for tritium in copper. The technique is applicable to several energy-related materials problems. 5 figures

Safe production and application of hydrogen at Munich airport

Energy Technology Data Exchange (ETDEWEB)

Szamer, R.

2005-07-01

At Munich International Airport the world's first public filling station for liquid and gaseous hydrogen with on-site hydrogen gas production has been installed. In order to prove the safety, liability and economic feasibility of hydrogen this pilot project examined the complete sequence of hydrogen production and application: on-site production with pressurized electrolyser and steam reformer, storage and filling of gaseous and liquid hydrogen, application of hydrogen for propelling several vehicles, e.g. airport busses in day to day operation, cars, fork lifter. TUV SUD Group, one of the largest service provider for technical safety and quality, was involved in the safety evaluation of the hydrogen project from the very beginning with the following services: safety consultancy throughout all project phases, e.g. for licensing procedures, plant design and operation safety analysis of the overall plant and of subsystems (electrolyser, filling stations, storage tanks, control systems etc.) safety assessment and acceptance testing of CH2 busses, CH2 fork lifter and LH2 passenger cars inspections and tests The challenges of this complex project relating to safety will be presented in the lecture, e.g. identification of potential hazards, safety requirements for the design and operation of the hydrogen plant as wells as for the various applications. Project description The hydrogen plant (cf. Figure 1) comprises two supply paths, one for compressed gaseous hydrogen (CH2) and one for cryogenic liquid hydrogen. Gaseous hydrogen is produced via high-pressure electrolysis at an operating pressure of 3 MPa (30 bar) and/or steam reforming process. The hydrogen will be led into a compressor, compressed to 35 MPa (350 bar) and stored in high pressure cylinders with a total geometrical storage volume of 10 m. The cylinders supply the high-pressure filling stations which refuels the 3 hydrogen buses and the fork lifter. Liquid hydrogen (LH2) is delivered in tank trucks and

Zero emission distributed hydrogen production

International Nuclear Information System (INIS)

Maddaloni, J.; Rowe, A.; Bailey, R.; McDonald, J.D.

2004-01-01

The need for distributed production facilities has become a critical issue in developing a hydrogen infrastructure. Hydrogen generation using processes that make effective use of what would normally be considered waste streams or process inefficiencies can have more favorable economics than stand-alone technologies. Currently, natural gas is distributed to industrial and residential customers through a network of pipelines. High pressure main lines move gas to the vicinity of consumers where the pressure is reduced for local, low pressure distribution. Often, the practice is to use an isenthalpic expansion which results in a cooling of the gas stream. Some of the natural gas is burned to preheat the fuel so that the temperature after the expansion is near ambient. This results in the destruction of exergy in the high pressure gas stream and produces CO 2 in the process. If, instead, a turbo-expander is used to reduce the stream pressure, work can be recovered using a generator and hydrogen can be produced via electrolysis. This method of hydrogen production is free of green-house gas emissions, makes use of existing gas distribution facilities, and uses exergy that would otherwise be destroyed. Pressure reduction using the work producing process (turbo-expander) is accompanied by a large drop in temperature, on the average of 70 K. The local gas distributor requires the gas temperature to be raised again to near 8 o C to prevent damage to valve assemblies. The required heating power after expansion can be on the order of megawatts (site dependent.) Supplying the heat can be seen as a cost if energy is taken from the system to reheat the fuel; however, the low temperature stream may also be considered an asset if the cooling power can be used for a local process. This analysis is the second stage of a study to examine the technical and economic feasibility of using pressure let-down sites as hydrogen production facilities. This paper describes a proposed

Hydrogen Isotopes Record the History of the Martian Hydrosphere and Atmosphere

Science.gov (United States)

Usui, T.; Simon, J. I.; Jones, J. H.; Kurokawa, H.; Sato, M.; Alexander, C. M. O'D; Wang, J.

2015-01-01

The surface geology and geomorphology of Mars indicates that it was once warm enough to maintain a large body of liquid water on its surface, though such a warm environment might have been transient. The transition to the present cold and dry Mars is closely linked to the history of surface water, yet the evolution of surficial water is poorly constrained. This study presents insights from hydrogen isotopes for the origin and evolution of Martian water reservoirs.

Hydrogen Fueling Station in Honolulu, Hawaii Feasibility Analysis

Energy Technology Data Exchange (ETDEWEB)

Porter Hill; Michael Penev

2014-08-01

The Department of Energy Hydrogen & Fuel Cells Program Plan (September 2011) identifies the use of hydrogen for government and fleet electric vehicles as a key step for achieving “reduced greenhouse gas emissions; reduced oil consumption; expanded use of renewable power …; highly efficient energy conversion; fuel flexibility …; reduced air pollution; and highly reliable grid-support.” This report synthesizes several pieces of existing information that can inform a decision regarding the viability of deploying a hydrogen (H2) fueling station at the Fort Armstrong site in Honolulu, Hawaii.

Constrained dansyl derivatives reveal bacterial specificity of highly conserved thymidylate synthases.

Science.gov (United States)

Calò, Sanuele; Tondi, Donatella; Ferrari, Stefania; Venturelli, Alberto; Ghelli, Stefano; Costi, Maria Paola

2008-03-25

The elucidation of the structural/functional specificities of highly conserved enzymes remains a challenging area of investigation, and enzymes involved in cellular replication are important targets for functional studies and drug discovery. Thymidylate synthase (TS, ThyA) governs the synthesis of thymidylate for use in DNA synthesis. The present study focused on Lactobacillus casei TS (LcTS) and Escherichia coli TS (EcTS), which exhibit 50 % sequence identity and strong folding similarity. We have successfully designed and validated a chemical model in which linear, but not constrained, dansyl derivatives specifically complement the LcTS active site. Conversely, chemically constrained dansyl derivatives showed up to 1000-fold improved affinity for EcTS relative to the inhibitory activity of linear derivatives. This study demonstrates that the accurate design of small ligands can uncover functional features of highly conserved enzymes.

Hydrogen-related effects in crystalline semiconductors

International Nuclear Information System (INIS)

Haller, E.E.

1988-08-01

Recent experimental and theoretical information regarding the states of hydrogen in crystalline semiconductors is reviewed. The abundance of results illustrates that hydrogen does not preferentially occupy a few specific lattice sites but that it binds to native defects and impurities, forming a large variety of neutral and electrically active complexes. The study of hydrogen passivated shallow acceptors and donors and of partially passivated multivalent acceptors has yielded information on the electronic and real space structure and on the chemical composition of these complexes. Infrared spectroscopy, ion channeling, hydrogen isotope substitution and electric field drift experiments have shown that both static trigonal complexes as well as centers with tunneling hydrogen exist. Total energy calculations indicate that the charge state of the hydrogen ion which leads to passivation dominates, i.e., H + in p-type and H/sup /minus// in n-type crystals. Recent theoretical calculations indicate that is unlikely for a large fraction of the atomic hydrogen to exist in its neutral state, a result which is consistent with the total absence of any Electron Paramagnetic Resonance (EPR) signal. An alternative explanation for this result is the formation of H 2 . Despite the numerous experimental and theoretical results on hydrogen-related effects in Ge and Si there remains a wealth of interesting physics to be explored, especially in compound and alloy semiconductors. 6 refs., 6 figs

Ion beam investigation of hydrogen implanted in magnesium

International Nuclear Information System (INIS)

Chami, A.-C.

1977-01-01

The diffusion mechanism for hydrogen implanted in magnesium was investigated by nuclear reaction analysis or channeling. The hydrogen introduced is then in the presence of radiation defects created by implantation. The H( 11 B,α) reaction used allowed the profiles of implanted hydrogen to be drawn. The Winterbon calculations derived from LSS theory (Lindhard, Scharff, Schiott) were used. LSS profiles folding and the excitation curve unfolding give very same results. An analysis of the profile of the defects and the evaluation of the total number of Frenkel pairs produced show that the defects are isolated when low energy light elements are implanted, and hydrogen interactions are effected through point defects. A channeling analysis shows that hydrogen occupies tetrahedral sites as far as the temperature remains lower that the migration temperature (about 100K). Beyonds this temperature, the hydrogen migrates and is trapped on motionless defects [fr

Investigation of hydrogen assisted cracking in acicular ferrite using site-specific micro-fracture tests

Energy Technology Data Exchange (ETDEWEB)

Costin, Walter L. [School of Mechanical Engineering, The University of Adelaide, SA 5005 (Australia); Lavigne, Olivier, E-mail: Olivier.lavigne@adelaide.edu.au [School of Mechanical Engineering, The University of Adelaide, SA 5005 (Australia); Kotousov, Andrei; Ghomashchi, Reza [School of Mechanical Engineering, The University of Adelaide, SA 5005 (Australia); Linton, Valerie [Energy Pipelines Cooperative Research Centre, Faculty of Engineering, University of Wollongong, NSW 2522 (Australia)

2016-01-10

Hydrogen assisted cracking (HAC) is a common type of failure mechanism that can affect a wide range of metals and alloys. Experimental studies of HAC are cumbersome due to various intrinsic and extrinsic parameters and factors (associated with stress, hydrogen and the materials microstructure) contributing to the hydrogen crack kinetics. The microstructure of many materials consists of diverse constituents with characteristic features and mechanical properties which only occur in very small material volumes. The only way to differentiate the effect of these individual constituents on the hydrogen crack kinetics is to miniaturise the testing procedures. In this paper we present a new experimental approach to investigate hydrogen assisted crack growth in a microstructural constituent, i.e. acicular ferrite. For this purpose, sharply notched micro-cantilevers were fabricated with a Focus Ion Beam within this selected microscopic region. Acicular ferrite can be found in many ferrous alloys including ferritic weld metal and has specific features that control its intrinsic susceptibility to HAC. These features were characterised via Electron Backscatter Diffraction and the specimens were subsequently loaded under uncharged and hydrogen charged conditions with a nano-indenter. The outcomes of the testing, demonstrated that the threshold stress intensity factor, K{sub th}, to initiate crack propagation in acicular ferrite ranges between 1.56 MPa m{sup 1/2} and 4.36 MPa m{sup 1/2}. This range is significantly below the values of K{sub th} reported for various ferrous alloys in standard macro-tests. This finding indicates that the mechanisms and resistance to HAC at micro-scale could be very different than at the macro-scale as not all fracture toughening mechanisms may be activated at this scale level.

Hydrogen in tungsten as plasma-facing material

Science.gov (United States)

Roth, Joachim; Schmid, Klaus

2011-12-01

Materials facing plasmas in fusion experiments and future reactors are loaded with high fluxes (1020-1024 m-2 s-1) of H, D and T fuel particles at energies ranging from a few eV to keV. In this respect, the evolution of the radioactive T inventory in the first wall, the permeation of T through the armour into the coolant and the thermo-mechanical stability after long-term exposure are key parameters determining the applicability of a first wall material. Tungsten exhibits fast hydrogen diffusion, but an extremely low solubility limit. Due to the fast diffusion of hydrogen and the short ion range, most of the incident ions will quickly reach the surface and recycle into the plasma chamber. For steady-state operation the solute hydrogen for the typical fusion reactor geometry and wall conditions can reach an inventory of about 1 kg. However, in short-pulse operation typical of ITER, solute hydrogen will diffuse out after each pulse and the remaining inventory will consist of hydrogen trapped in lattice defects, such as dislocations, grain boundaries and irradiation-induced traps. In high-flux areas the hydrogen energies are too low to create displacement damage. However, under these conditions the solubility limit will be exceeded within the ion range and the formation of gas bubbles and stress-induced damage occurs. In addition, simultaneous neutron fluxes from the nuclear fusion reaction D(T,n)α will lead to damage in the materials and produce trapping sites for diffusing hydrogen atoms throughout the bulk. The formation and diffusive filling of these different traps will determine the evolution of the retained T inventory. This paper will concentrate on experimental evidence for the influence different trapping sites have on the hydrogen inventory in W as studied in ion beam experiments and low-temperature plasmas. Based on the extensive experimental data, models are validated and applied to estimate the contribution of different traps to the tritium inventory in

Mechanism of conformational coupling in SecA: Key role of hydrogen-bonding networks and water interactions.

Science.gov (United States)

Milenkovic, Stefan; Bondar, Ana-Nicoleta

2016-02-01

SecA uses the energy yielded by the binding and hydrolysis of adenosine triphosphate (ATP) to push secretory pre-proteins across the plasma membrane in bacteria. Hydrolysis of ATP occurs at the nucleotide-binding site, which contains the conserved carboxylate groups of the DEAD-box helicases. Although crystal structures provide valuable snapshots of SecA along its reaction cycle, the mechanism that ensures conformational coupling between the nucleotide-binding site and the other domains of SecA remains unclear. The observation that SecA contains numerous hydrogen-bonding groups raises important questions about the role of hydrogen-bonding networks and hydrogen-bond dynamics in long-distance conformational couplings. To address these questions, we explored the molecular dynamics of SecA from three different organisms, with and without bound nucleotide, in water. By computing two-dimensional hydrogen-bonding maps we identify networks of hydrogen bonds that connect the nucleotide-binding site to remote regions of the protein, and sites in the protein that respond to specific perturbations. We find that the nucleotide-binding site of ADP-bound SecA has a preferred geometry whereby the first two carboxylates of the DEAD motif bridge via hydrogen-bonding water. Simulations of a mutant with perturbed ATP hydrolysis highlight the water-bridged geometry as a key structural element of the reaction path. Copyright © 2015. Published by Elsevier B.V.

Technical Analysis of Projects Being Funded by the DOE Hydrogen Program

Energy Technology Data Exchange (ETDEWEB)

Edward G. Skolnik

2006-02-10

In July 2000, Energetics began a project in which we performed site-visit based technical analyses or evaluations on hydrogen R&D projects for the purpose of providing in-depth information on the status and accomplishments of these projects to the public, and especially to hydrogen stakeholders. Over a three year period, 32 site-visit analyses were performed. In addition two concepts gleaned from the site visits became subjects of in depth techno-economic analyses. Finally, Energetics produced a compilation document that contains each site-visit analysis that we have performed, starting in 1996 on other contracts through the end of Year One of the current project (July 2001). This included 21 projects evaluated on previous contracts, and 10 additional ones from Year One. Reports on projects visited in Years One and Two were included in their respective Annual Reports. The Year Two Report also includes the two In-depth Analyses and the Compilation document. Reports in Year three began an attempt to perform reviews more geared to hydrogen safety. This Final Report contains a summary of the overall project, all of the 32 site-visit analyses and the two In-depth Analyses.

Information needs and instrumentation availability for hydrogen control and management

Energy Technology Data Exchange (ETDEWEB)

Park, Jae Hong [Korea Institute of Nuclear Safety, Taejon (Korea, Republic of); Park, Gun Chul; Suh, Kune Y.; Lee, Seung Dong; Lee, Jin Yong [Seoul National Univ., Seoul (Korea, Republic of); Jae, Moo Sung [Hansung Univ., Seoul (Korea, Republic of)

1999-03-15

This study is concerned with development of comprehensive hydrogen management strategies based on identification of a severe accident condition and formulation of hydrogen models. Reducing containment hydrogen during a severe accident will mitigate a potential containment failure mechanism. One of the hydrogen control strategies is intentional burning by the hydrogen igniter. Though intentional hydrogen burn strategy will cause pressure and temperature spikes, it is the fastest way of reducing the containment hydrogen concentration. Based on the Westinghouse owners group Severe Accident Management Guidance (SAMG) hydrogen ignition decision tree was developed. From the information of decision tree, hydrogen ignition decision can be determined in Containment Event Tree (CET). We have examined previous hydrogen generation related models in fuel coolant interaction (FCI) and developed transient model for it. Using this model, we have simulated the Argonne National Laboratory (ANL) tests which are single droplet experiments, and Fully Instrumented Test Site (FITS) tests which contain dynamic fragmentation.

Why is magnesium diboride's superconducting temperature increased by the hydrogenation process?

International Nuclear Information System (INIS)

Flaumbaum, V.V.; Russell, G.J.; Stewart, G.A.

2002-01-01

Full text: This work demonstrates that the superconducting transition temperature for MgB 2 can be increased significantly by the hydrogenation process. A preliminary electronic report has already been placed on the archival web site http://au.arXiv.org/with reference number cond-mat/0112301. Given that there appears not to be a large enough interstitial site to accommodate the hydrogen, it is not yet clear what mechanism is involved. The justification for attempting hydrogenation was that metallic Pd becomes a superconductor when it is hydrogenated. We exposed MgB 2 powder to pure hydrogen gas in a stainless steel chamber and heated it. Before removing the specimen, the chamber was cooled in liquid N 2 and opened to air. This was an attempt to 'poison' the specimen's surface. The T c , determined using ac susceptibility, was found to increased for all hydrogenated specimens. The largest increase achieved so far is AT C ∼1.25 K for a specimen hydrogenated under 10 atm H 2 at 600 deg C for 2 hours (H/MgB 2 ∼ 0.03). However, the optimum conditions are yet to be determined. A further complication is that a similar effect (albeit smaller) is obtained by subjecting the MgB 2 to the same process but with helium or argon gas instead of hydrogen

Exploring Constrained Creative Communication

DEFF Research Database (Denmark)

Sørensen, Jannick Kirk

2017-01-01

Creative collaboration via online tools offers a less ‘media rich’ exchange of information between participants than face-to-face collaboration. The participants’ freedom to communicate is restricted in means of communication, and rectified in terms of possibilities offered in the interface. How do...... these constrains influence the creative process and the outcome? In order to isolate the communication problem from the interface- and technology problem, we examine via a design game the creative communication on an open-ended task in a highly constrained setting, a design game. Via an experiment the relation...... between communicative constrains and participants’ perception of dialogue and creativity is examined. Four batches of students preparing for forming semester project groups were conducted and documented. Students were asked to create an unspecified object without any exchange of communication except...

Perspectives of a hydrogen-based energy economy

Energy Technology Data Exchange (ETDEWEB)

Czakainski, M.

1989-06-01

In view of the depletion of fossil fuel resources, and of their environmental effects, research is going on worldwide to find alternative energy sources. Hydrogen has been raising high hopes in recent years and has made a career as a candidate substitute for fossil fuels. There is hydropower or solar energy for electrolytic production of hydrogen which by a catalytic, environmentally friendly process is re-convertable into water. Experimental facilities exist for testing the hydrogen technology, but it is too early now to give any prognosis on the data of technical maturity and commercial feasibility of the technology. The et team invited some experts for a discussion on the pros and cons of hydrogen technology, and on questions such as siting of installations, infrastructure, and economics. (orig./UA).

Active Edge Sites Engineering in Nickel Cobalt Selenide Solid Solutions for Highly Efficient Hydrogen Evolution

KAUST Repository

Xia, Chuan; Liang, Hanfeng; Zhu, Jiajie; Schwingenschlö gl, Udo; Alshareef, Husam N.

2017-01-01

free energy for atomic hydrogen adsorption in NiCoSe, identified by temperature-dependent conductivities and density functional theory calculations, the authors have achieved unprecedented fast hydrogen evolution kinetics, approaching that of Pt

Physiological and genomic features of highly alkaliphilic hydrogen-utilizing Betaproteobacteria from a continental serpentinizing site.

Science.gov (United States)

Suzuki, Shino; Kuenen, J Gijs; Schipper, Kira; van der Velde, Suzanne; Ishii, Shun'ichi; Wu, Angela; Sorokin, Dimitry Y; Tenney, Aaron; Meng, XianYing; Morrill, Penny L; Kamagata, Yoichi; Muyzer, Gerard; Nealson, Kenneth H

2014-05-21

Serpentinization, or the aqueous alteration of ultramafic rocks, results in challenging environments for life in continental sites due to the combination of extremely high pH, low salinity and lack of obvious electron acceptors and carbon sources. Nevertheless, certain Betaproteobacteria have been frequently observed in such environments. Here we describe physiological and genomic features of three related Betaproteobacterial strains isolated from highly alkaline (pH 11.6) serpentinizing springs at The Cedars, California. All three strains are obligate alkaliphiles with an optimum for growth at pH 11 and are capable of autotrophic growth with hydrogen, calcium carbonate and oxygen. The three strains exhibit differences, however, regarding the utilization of organic carbon and electron acceptors. Their global distribution and physiological, genomic and transcriptomic characteristics indicate that the strains are adapted to the alkaline and calcium-rich environments represented by the terrestrial serpentinizing ecosystems. We propose placing these strains in a new genus 'Serpentinomonas'.

Energy infrastructure: hydrogen energy system

Energy Technology Data Exchange (ETDEWEB)

Veziroglu, T N

1979-02-01

In a hydrogen system, hydrogen is not a primary source of energy, but an intermediary, an energy carrier between the primary energy sources and the user. The new unconventional energy sources, such as nuclear breeder reactors, fusion reactors, direct solar radiation, wind energy, ocean thermal energy, and geothermal energy have their shortcomings. These shortcomings of the new sources point out to the need for an intermediary energy system to form the link between the primary energy sources and the user. In such a system, the intermediary energy form must be transportable and storable; economical to produce; and if possible renewable and pollution-free. The above prerequisites are best met by hydrogen. Hydrogen is plentiful in the form of water. It is the cheapest synthetic fuel to manufacture per unit of energy stored in it. It is the least polluting of all of the fuels, and is the lightest and recyclable. In the proposed system, hydrogen would be produced in large plants located away from the consumption centers at the sites where primary new energy sources and water are available. Hydrogen would then be transported to energy consumption centers where it would be used in every application where fossil fuels are being used today. Once such a system is established, it will never be necessary to change to any other energy system.

Hydrogen system (hydrogen fuels feasibility)

International Nuclear Information System (INIS)

Guarna, S.

1991-07-01

This feasibility study on the production and use of hydrogen fuels for industry and domestic purposes includes the following aspects: physical and chemical properties of hydrogen; production methods steam reforming of natural gas, hydrolysis of water; liquid and gaseous hydrogen transportation and storage (hydrogen-hydride technology); environmental impacts, safety and economics of hydrogen fuel cells for power generation and hydrogen automotive fuels; relevant international research programs

Constraining climate change with nuclear electricity and hydrogen (N + H{sub 2})

Energy Technology Data Exchange (ETDEWEB)

Miller, A.I.; Duffey, R.B

2003-08-01

Electricity produced from non-carbon-based sources is the only available technology to curb the rise of CO{sub 2} levels in the Earth's atmosphere. While it is comparatively easy to replace carbon-fuelled electricity production with nuclear and other non-carbon sources, electricity will also have to penetrate deeply into transportation to achieve sufficient leverage to displace existing carbon-based energy use. The use of hydrogen, produced by water electrolysis, resolves the intractability of on-board storage of electricity, and provides a distributed source. This paper first reviews the scenarios for future energy use and supply created by the Intergovernmental Panel on Climate Change (IPCC), which are also representative of the main IAEA/NEA scenarios. It then discusses ways in which non-carbon-based energy can be applied to the transportation sector in the form of hydrogen. Finally, the potential effects of this application have been calculated for the key IPCC marker scenarios using the MAGICC-SCENGEN software package. A mechanism inherent in the model can provide quite accurate prediction of the effect of CO{sub 2} concentration on global temperatures 20 years later. This provides a useful and new way to estimate the effects of delayed action to reduce CO{sub 2} emissions. The IPCC's scenarios already include considerable expansion of energy from nuclear and other sustainable energy sources (e.g. wind, solar, biomass), but the extent is generally too small to substantially restrain the build-up of greenhouse gases in the Earth's atmosphere and to diminish the consequent projected rate of rise of average global temperatures. Much greater substitution is needed, and this paper argues that only nuclear power can provide the preponderant source of energy for a sufficient and sustainable switch away from carbon. Though the storage of spent-fuel wastes is now developed technology, waste disposal is often cited as a constraint on nuclear power. It is

Constraining climate change with nuclear electricity and hydrogen (N + H{sub 2})

Energy Technology Data Exchange (ETDEWEB)

Miller, A I; Duffey, R B

2003-08-01

Electricity produced from non-carbon-based sources is the only available technology to curb the rise of CO{sub 2} levels in the Earth's atmosphere. While it is comparatively easy to replace carbon-fuelled electricity production with nuclear and other non-carbon sources, electricity will also have to penetrate deeply into transportation to achieve sufficient leverage to displace existing carbon-based energy use. The use of hydrogen, produced by water electrolysis, resolves the intractability of on-board storage of electricity, and provides a distributed source. This paper first reviews the scenarios for future energy use and supply created by the Intergovernmental Panel on Climate Change (IPCC), which are also representative of the main IAEA/NEA scenarios. It then discusses ways in which non-carbon-based energy can be applied to the transportation sector in the form of hydrogen. Finally, the potential effects of this application have been calculated for the key IPCC marker scenarios using the MAGICC-SCENGEN software package. A mechanism inherent in the model can provide quite accurate prediction of the effect of CO{sub 2} concentration on global temperatures 20 years later. This provides a useful and new way to estimate the effects of delayed action to reduce CO{sub 2} emissions. The IPCC's scenarios already include considerable expansion of energy from nuclear and other sustainable energy sources (e.g. wind, solar, biomass), but the extent is generally too small to substantially restrain the build-up of greenhouse gases in the Earth's atmosphere and to diminish the consequent projected rate of rise of average global temperatures. Much greater substitution is needed, and this paper argues that only nuclear power can provide the preponderant source of energy for a sufficient and sustainable switch away from carbon. Though the storage of spent-fuel wastes is now developed technology, waste disposal is often cited as a constraint on nuclear power. It is a strange

What Would It Take for an Atmospheric Neutrino Detector to Constrain the Hydrogen Content of the Earth's Core ?

Science.gov (United States)

Bourret, S.; Coelho, J. A. B.; Kaminski, E. C.; Van Elewyck, V.

2017-12-01

The difference between PREM density and seismic profiles in the Earth's core and the values for pure iron and iron-nickel alloys inferred from high pressure/high temperature experiments and ab initio calculations requires the presence of a few wt% of light elements. The nature and amount of these light elements (O, Si, S, H, C...) remains controversial. Recent studies have renewed the interest in H. It is the most abundant element in the nebula and can be easily dissolved in iron in the early stages of Earth's evolution. 1 to 2 wt% of H could explain the difference between PREM and pure iron. However, current geophysical methods alone cannot settle the debate between H and the other candidate elements. Neutrino oscillation tomography using atmospheric neutrinos opens an avenue to collect independent data on Earth's core composition. This method exploits the quantum phenomenon of neutrino flavour oscillations, which depends on the electron density along the path of the neutrino through the Earth. The combination of a neutrino-based measurement of the electron density with the PREM mass density profile constrains the average proton-to-nucleon ratio of the medium (Z/A). Since this parameter varies among chemical elements, e.g. 0.466 for Fe and 1 for H, this technique has the potential to provide unprecedented insights into the chemical composition of the core, and in particular its hydrogen content. Performing such a measurement requires large-size detectors with good efficiency in the relevant energy range and precise determination of the neutrino energy, arrival direction, and flavour. Considering a generic but realistic model of detector response, we quantify the influence of various detector performance indicators on the sensitivity to the average Z/A in the core. We further evaluate the impact of systematic uncertainties, such as those related to the physical model for neutrino oscillations and the incoming flux of atmospheric neutrinos. We consider specific

Effects of the carbides precipitation on the hydrogen diffusion in a low carbon steel quenched and tempered

International Nuclear Information System (INIS)

Luppo, M.I.; Ovejero Garcia, J.

1996-01-01

Hydrogen diffusivity through steels at room temperature has been known to deviate considerably from the expected Arrhenius relation. This deviation is due to the attractive interactions between dissolved hydrogen and trapping sites (imperfections in the steel lattice). In a previous work it was shown that the apparent diffusion coefficients attain a minimum value in a fresh martensite and diffusivity increases in the same material tempered at 453 k during six hours. In order to explain this difference, the variation of hydrogen trapping sites with the tempering time, at the mentioned temperature, was studied by means of hydrogen permeation tests. Carbides precipitation was followed by means of the extraction replica technique using transmission electron microscopy. The hydrogen diffusivity obtained by the hydrogen permeation tests attained a minimum value in the quenched specimens and increased with increasing tempering time up to reach a constant value between three and six hours. This change in the hydrogen diffusivity was attributed to the trapping sites decrease promoted by carbides precipitation and their precipitation kinetics was described by an Avrami equation. (author). 4 refs., 4 figs

Research at the service of energy transition - Hydrogen and fuel cells

International Nuclear Information System (INIS)

Bodineau, Luc; Antoine, Loic; Tonnet, Nicolas; Theobald, Olivier; Tappero, Denis

2018-03-01

This brochure brings together 22 hydrogen-energy and fuel cell projects selected and supported by the French agency of environment and energy management (Ademe) since 2012 through its call for research projects TITEC (industrial tests and transfers in real conditions) and Sustainable Energy: 1 - BHYKE: electric-hydrogen bike experiment; 2 - CHYMENE: innovative hydrogen compressor for mobile applications; 3 - COMBIPOL 3: bipolar plates assembly technology and gasketing process for PEMFC; 4 - CRONOS: high temperature SOFC for domestic micro-cogeneration; 5 - EPILOG: natural gas fuel cell on the way to commercialization; 6 - EXALAME: polyfunctional catalytic complexes for membranes-electrodes assembly without Nafion for PEMFC; 7 - HYCABIOME: H 2 and CO 2 conversion by biological methanation; 8 - HYLOAD: hydrogen-fueled airport vehicle experiment with on-site supply chain; 9 - HYSPSC: Pressurized hydrogen without Compressor; 10 - HYWAY: hydrogen mobility cluster demonstrator (electric-powered Kangoo cars fleet with range extender) at Lyon and Grenoble; 11 - MHYEL: Pre-industrialization of composite hybrid Membranes for PEM electrolyzer; 12 - NAVHYBUS: Design and experimentation of an electric-hydrogen river shuttle for passengers transportation at Nantes; 13 - PACMONT: fuel cells integration and adaptation for high mountain and polar applications; 14 - PREMHYOME: fabrication process of hybrid membranes for PEMFC; 15 - PRODIG: lifetime prediction and warranty for fuel cell systems; 16 - REHYDRO: fuel cell integration in the circular economy principle; 17 - SPHYNX and Co: optimizing renewable energy integration and self-consumption in buildings; 18 - THEMIS: design and experimentation of an autonomous on-site power supply system; 19 - VABHYOGAZ: biogas valorization through renewable hydrogen generation, design and experimentation of a 5 Nm 3 /h demonstrator at a waste disposal site; 20 - VALORPAC: Integration and experimentation of a high-temperature SOFC system that use

Applications of Nuclear Energy to Oil Sands and Hydrogen Production

International Nuclear Information System (INIS)

Duffey, R.B.; Miller, A.; Kuran, S.

2011-01-01

Many novel and needed applications of nuclear energy arise in today's energy-hungry, economically challenged world, and in solving tomorrow's search for a globally carbon-constrained and sustainable energy supply. Not only can nuclear power produce low cost electricity, it can provide co-generation of process heat, desalinated water, and hydrogen with negligible greenhouse gas emissions. In each of these new applications, nuclear energy is competing against, or displacing conventional and established use of natural gas or coal in thermal power plants and boilers. Therefore, there must be a compelling case, in terms of supply certainty, stability, safety, security, and acceptability. In addition, a synergistic relation must exist or be created with the existing power and energy markets, the use of windpower, and the needs for low-cost supply with negligible greenhouse gas emissions and carbon 'footprint'. The development of Canada's oil sands resource depends on a substantial energy input for extraction and upgrading. So far, this input has been supplied by natural gas, a resource that (a) is a premium fuel; (b) has constrained availability; and (c) produces significant CO 2 emissions. For the oil sands extraction process, natural gas is the current energy source used to generate the steam for in-situ heating, the power to drive the separation equipment, and the hydrogen for varying degrees of upgrading before piping. Nothwithstanding the current imbalance between supply and demand for gas within North America, the very demand of the oil sands for prodigious amounts of natural gas has itself the potential to force higher prices and create supply constraints for natural gas. Rooted in the energy equivalence of oil and gas, there is a long-established link between American gas prices whereby one bbl of oil is worth 7 GJ of natural gas. Temporary supply/demand imbalances apart, only cheap oil can maintain cheap gas. Only the improbability of cheap oil will maintain low

Anelastic mechanical loss spectrometry of hydrogen in austenitic stainless steels

International Nuclear Information System (INIS)

Yagodzinskyy, Y.; Andronova, E.; Ivanchenko, M.; Haenninen, H.

2009-01-01

Atomic distribution of hydrogen, its elemental diffusion jumps and its interaction with dislocations in a number of austenitic stainless steels are studied with anelastic mechanical loss (AML) spectrometry in combination with the hydrogen thermal desorption method. Austenitic stainless steels of different chemical composition, namely, AISI 310, AISI 201, and AISI 301LN, as well as LDX 2101 duplex stainless steel are studied to clarify the role of different alloying elements on the hydrogen behavior. Activation analyses of the hydrogen Snoek-like peaks are performed with their decomposition to sets of Gaussian components. Fine structure of the composite hydrogen peaks is analyzed under the assumption that each component corresponds to diffusion transfer of hydrogen between octahedral positions with certain atomic compositions of the nearest neighbouring lattice sites. An additional component originating from hydrogen-dislocation interaction is considered. Binding energies for hydrogen-dislocation interaction are also estimated for the studied austenitic stainless steels.

Solar hydrogen for urban trucks

Energy Technology Data Exchange (ETDEWEB)

Provenzano, J.: Scott, P.B.; Zweig, R. [Clean Air Now, Northridge, CA (United States)

1997-12-31

The Clean Air Now (CAN) Solar Hydrogen Project, located at Xerox Corp., El Segundo, California, includes solar photovoltaic powered hydrogen generation, compression, storage and end use. Three modified Ford Ranger trucks use the hydrogen fuel. The stand-alone electrolyzer and hydrogen dispensing system are solely powered by a photovoltaic array. A variable frequency DC-AC converter steps up the voltage to drive the 15 horsepower compressor motor. On site storage is available for up to 14,000 standard cubic feet (SCF) of solar hydrogen, and up to 80,000 SCF of commercial hydrogen. The project is 3 miles from Los Angeles International airport. The engine conversions are bored to 2.9 liter displacement and are supercharged. Performance is similar to that of the Ranger gasoline powered truck. Fuel is stored in carbon composite tanks (just behind the driver`s cab) at pressures up to 3600 psi. Truck range is 144 miles, given 3600 psi of hydrogen. The engine operates in lean burn mode, with nil CO and HC emissions. NO{sub x} emissions vary with load and rpm in the range from 10 to 100 ppm, yielding total emissions at a small fraction of the ULEV standard. Two trucks have been converted for the Xerox fleet, and one for the City of West Hollywood. A public outreach program, done in conjunction with the local public schools and the Department of Energy, introduces the local public to the advantages of hydrogen fuel technologies. The Clean Air Now program demonstrates that hydrogen powered fleet development is an appropriate, safe, and effective strategy for improvement of urban air quality, energy security and avoidance of global warming impact. Continued technology development and cost reduction promises to make such implementation market competitive.

Compressor-less Hydrogen Transmission Pipelines Deliver Large-scale Stranded Renewable Energy at Competitive Cost

International Nuclear Information System (INIS)

W Leighty; J Holloway; R Merer; B Somerday; C San Marchi; G Keith; D White

2006-01-01

We assume a transmission-constrained world, where large new wind plants and other renewable energies must pay all transmission costs for delivering their energy to distant markets. We modeled a 1,000 MW (1 GW) (name plate) wind plant in the large wind resource of the North America Great Plains, delivering exclusively hydrogen fuel, via a new gaseous hydrogen (GH2) pipeline, to an urban market at least 300 km distant. All renewable electric energy output would be converted, at the source, to hydrogen, via 100 bar output electrolyzers, directly feeding the GH2 transmission pipeline without costly compressor stations at inlet or at midline. The new GH2 pipeline is an alternative to new electric transmission lines. We investigate whether the pipeline would provide valuable energy storage. We present a simple model by which we estimate the cost of wind-source hydrogen fuel delivered to the distant city gate in year 2010, at GW scale. Ammonia, synthetic hydrocarbons, and other substances may also be attractive renewable-source energy carriers, storage media, and fuels; they are not considered in this paper. (authors)

Interaction of Hydrogen with MOF-5.

Science.gov (United States)

Bordiga, Silvia; Vitillo, Jenny G; Ricchiardi, Gabriele; Regli, Laura; Cocina, Donato; Zecchina, Adriano; Arstad, Bjørnar; Bjørgen, Morten; Hafizovic, Jasmina; Lillerud, Karl Petter

2005-10-06

Hydrogen storage is among the most demanding challenges in the hydrogen-based energy cycle. One proposed strategy for hydrogen storage is based on physisorption on high surface area solids such as metal-organic frameworks (MOFs). Within this class of materials, MOF-5 has been the first structure studied for hydrogen storage. The IR spectroscopy of adsorbed H2 performed at 15 K and ab initio calculations show that the adsorptive properties of this material are mainly due to dispersive interactions with the internal wall structure and to weak electrostatic forces associated with O13Zn4 clusters. Calculated and measured binding enthalpies are between 2.26 and 3.5 kJ/mol, in agreement with the H2 rotational barriers reported in the literature. A minority of binding sites with higher adsorption enthalpy (7.4 kJ/mol) is also observed. These species are probably associated with OH groups on the external surfaces present as termini of the microcrystals.

Florida Hydrogen Initiative

Energy Technology Data Exchange (ETDEWEB)

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

Feature and Pose Constrained Visual Aided Inertial Navigation for Computationally Constrained Aerial Vehicles

Science.gov (United States)

Williams, Brian; Hudson, Nicolas; Tweddle, Brent; Brockers, Roland; Matthies, Larry

2011-01-01

A Feature and Pose Constrained Extended Kalman Filter (FPC-EKF) is developed for highly dynamic computationally constrained micro aerial vehicles. Vehicle localization is achieved using only a low performance inertial measurement unit and a single camera. The FPC-EKF framework augments the vehicle's state with both previous vehicle poses and critical environmental features, including vertical edges. This filter framework efficiently incorporates measurements from hundreds of opportunistic visual features to constrain the motion estimate, while allowing navigating and sustained tracking with respect to a few persistent features. In addition, vertical features in the environment are opportunistically used to provide global attitude references. Accurate pose estimation is demonstrated on a sequence including fast traversing, where visual features enter and exit the field-of-view quickly, as well as hover and ingress maneuvers where drift free navigation is achieved with respect to the environment.

Investigation on the lean combustion performance of a hydrogen-enriched n-butanol engine

International Nuclear Information System (INIS)

Zhang, Bo; Ji, Changwei; Wang, Shuofeng

2017-01-01

Highlights: • H_2 addition avails improving thermal efficiency of n-butanol engines. • Lean burn limit of n-butanol engine is extended by H_2 addition. • H_2 addition shortens the n-butanol engine combustion duration. • HC and CO from the n-butanol engine are decreased by H_2 addition. - Abstract: n-Butanol is a feasible fuel candidate for spark-ignition engines. The current paper carried out an experiment to explore effects of hydrogen addition on further improving the performance of a n-butanol engine under the part load and lean conditions. Within the test, the engine intake pressure and speed were respectively kept at 61.5 kPa and 1400 rpm. The volumetric fractions of hydrogen in the total intake gas (hydrogen + air) were constrained at 0 and 3%, respectively. Under a certain hydrogen blending level, the global excess air ratio of in-cylinder charge which was changed from the stoichiometric to near the lean burn limit was adjusted by varying the n-butanol injection duration. The experimental results confirmed that the brake thermal efficiency was heightened and the lean burn limit was extended after the hydrogen addition. Besides, compared with the pure n-butanol combustion, the hydrogen enrichment enables the engine to gain dropped ignition delay and rapid combustion duration. Moreover, CO and HC from the pure n-butanol engine were reduced by the hydrogen addition. NOx were generally reduced when the excess air ratio was raised. This suggested that NOx from the hydrogen-enriched butanol engine could also be controlled by lean combustion.

Hydrogen Storage in Metal-Organic Frameworks

Energy Technology Data Exchange (ETDEWEB)

Long, Jeffrey R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

2016-04-28

rigorous understanding of experimental findings was further achieved via first-principles electronic structure calculations, which also supported synthetic efforts through predictions of additional novel frameworks with promising properties for vehicular H₂ storage. The results of the computational efforts also helped to elucidate the fundamental principles governing the interaction of H₂ with the frameworks, and in particular with exposed metal sites in the pores of these materials. Significant accomplishments from this project include the discovery of a metal-organic framework with a high H₂ binding enthalpy and volumetric capacity at 25 °C and 100 bar, which surpasses the metrics of any other known metal-organic framework. Additionally this material was designed to be extremely cost effective compared to most comparable adsorbents, which is imperative for eventual real-world applications. Progress toward synthesizing new frameworks containing multiple open coordination sites is also discussed, and appears to be the most promising future direction for hydrogen storage in these porous materials.

Choosing health, constrained choices.

Science.gov (United States)

Chee Khoon Chan

2009-12-01

In parallel with the neo-liberal retrenchment of the welfarist state, an increasing emphasis on the responsibility of individuals in managing their own affairs and their well-being has been evident. In the health arena for instance, this was a major theme permeating the UK government's White Paper Choosing Health: Making Healthy Choices Easier (2004), which appealed to an ethos of autonomy and self-actualization through activity and consumption which merited esteem. As a counterpoint to this growing trend of informed responsibilization, constrained choices (constrained agency) provides a useful framework for a judicious balance and sense of proportion between an individual behavioural focus and a focus on societal, systemic, and structural determinants of health and well-being. Constrained choices is also a conceptual bridge between responsibilization and population health which could be further developed within an integrative biosocial perspective one might refer to as the social ecology of health and disease.

An unusual mode of failure of a tripolar constrained acetabular liner: a case report.

LENUS (Irish Health Repository)

Banks, Louisa N

2012-02-01

Dislocation after primary total hip arthroplasty (THA) is the most commonly encountered complication and is unpleasant for both the patient and the surgeon. Constrained acetabular components can be used to treat or prevent instability after primary total hip arthroplasty. We present the case of a 42-year-old female with a BMI of 41. At 18 months post-primary THA the patient underwent further revision hip surgery after numerous (more than 20) dislocations. She had a tripolar Trident acetabular cup (Stryker-Howmedica-Osteonics, Rutherford, New Jersey) inserted. Shortly afterwards the unusual mode of failure of the constrained acetabular liner was noted from radiographs in that the inner liner had dissociated from the outer. The reinforcing ring remained intact and in place. We believe that the patient\\'s weight, combined with poor abductor musculature caused excessive demand on the device leading to failure at this interface when the patient flexed forward. Constrained acetabular components are useful implants to treat instability but have been shown to have up to 42% long-term failure rates with problems such as dissociated inserts, dissociated constraining rings and dissociated femoral rings being sited. Sometimes they may be the only option left in difficult cases such as illustrated here, but still unfortunately have the capacity to fail in unusual ways.

An unusual mode of failure of a tripolar constrained acetabular liner: a case report.

Science.gov (United States)

Banks, Louisa N; McElwain, John P

2010-04-01

Dislocation after primary total hip arthroplasty (THA) is the most commonly encountered complication and is unpleasant for both the patient and the surgeon. Constrained acetabular components can be used to treat or prevent instability after primary total hip arthroplasty. We present the case of a 42-year-old female with a BMI of 41. At 18 months post-primary THA the patient underwent further revision hip surgery after numerous (more than 20) dislocations. She had a tripolar Trident acetabular cup (Stryker-Howmedica-Osteonics, Rutherford, New Jersey) inserted. Shortly afterwards the unusual mode of failure of the constrained acetabular liner was noted from radiographs in that the inner liner had dissociated from the outer. The reinforcing ring remained intact and in place. We believe that the patient's weight, combined with poor abductor musculature caused excessive demand on the device leading to failure at this interface when the patient flexed forward. Constrained acetabular components are useful implants to treat instability but have been shown to have up to 42% long-term failure rates with problems such as dissociated inserts, dissociated constraining rings and dissociated femoral rings being sited. Sometimes they may be the only option left in difficult cases such as illustrated here, but still unfortunately have the capacity to fail in unusual ways.

Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

Institute of Scientific and Technical Information of China (English)

Sheng Tao; Hui-Ting Liu; Liu-Ming Yan; Bao-Hua Yue; Ai-Jun Li

2017-01-01

The Gibbs free energy change for the hydrogenation of graphene nanoflakes Cn (n =24,28,30 and 32) and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm (n =24,28,30 and 32;and m =1,2 and 3) are evaluated using density functional theory calculations.It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the ortharyne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dangling electrons.Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons.The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change.And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds.The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.

Analysis of combined hydrogen, heat, and power as a bridge to a hydrogen transition.

Energy Technology Data Exchange (ETDEWEB)

Mahalik, M.; Stephan, C. (Decision and Information Sciences)

2011-01-18

Combined hydrogen, heat, and power (CHHP) technology is envisioned as a means to providing heat and electricity, generated on-site, to large end users, such as hospitals, hotels, and distribution centers, while simultaneously producing hydrogen as a by-product. The hydrogen can be stored for later conversion to electricity, used on-site (e.g., in forklifts), or dispensed to hydrogen-powered vehicles. Argonne has developed a complex-adaptive-system model, H2CAS, to simulate how vehicles and infrastructure can evolve in a transition to hydrogen. This study applies the H2CAS model to examine how CHHP technology can be used to aid the transition to hydrogen. It does not attempt to predict the future or provide one forecast of system development. Rather, the purpose of the model is to understand how the system works. The model uses a 50- by 100-mile rectangular grid of 1-square-mile cells centered on the Los Angeles metropolitan area. The major expressways are incorporated into the model, and local streets are considered to be ubiquitous, except where there are natural barriers. The model has two types of agents. Driver agents are characterized by a number of parameters: home and job locations, income, various types of 'personalities' reflective of marketing distinctions (e.g., innovators, early adopters), willingness to spend extra money on 'green' vehicles, etc. At the beginning of the simulations, almost all driver agents own conventional vehicles. They drive around the metropolitan area, commuting to and from work and traveling to various other destinations. As they do so, they observe the presence or absence of facilities selling hydrogen. If they find such facilities conveniently located along their routes, they are motivated to purchase a hydrogen-powered vehicle when it becomes time to replace their present vehicle. Conversely, if they find that they would be inconvenienced by having to purchase hydrogen earlier than necessary or if they

Neutron Spectroscopy Can Constrain the Composition and Provenance of Phobos and Deimos

Science.gov (United States)

Elphic, R. C.; Lee, P.; Zolensky, M. E.; Mittlefehldt, D. W.; Lim, L. F.; Colaprete, A.

2016-01-01

The origin of the martian moons Phobos and Deimos is obscure and enigmatic. Hypotheses include the capture of small bodies originally from the outer main belt or beyond, residual material left over from Mars' formation, and accreted ejecta from a large impact on Mars, among others. Measurements of reflectance spectra indicate a similarity to low-albedo, red D-type asteroids, but could indicate a highly space-weathered veneer. Here we suggest a way of constraining the near-surface composition of the two moons, for comparison with known meteoritic compositions. Neutron spectroscopy, particularly the thermal and epithermal neutron flux, distinguishes clearly between various classes of meteorites and varying hydrogen (water) abundances. Perhaps most surprising of all, a rendezvous with Phobos or Deimos is not necessary to achieve this. Multiple flybys suffice.

Constraining neutrinoless double beta decay

International Nuclear Information System (INIS)

Dorame, L.; Meloni, D.; Morisi, S.; Peinado, E.; Valle, J.W.F.

2012-01-01

A class of discrete flavor-symmetry-based models predicts constrained neutrino mass matrix schemes that lead to specific neutrino mass sum-rules (MSR). We show how these theories may constrain the absolute scale of neutrino mass, leading in most of the cases to a lower bound on the neutrinoless double beta decay effective amplitude.

Industrial view of Hydrogen Energy

International Nuclear Information System (INIS)

Francois Jackow

2006-01-01

Industrial Gases Companies have been mastering Hydrogen production, distribution, safe handling and applications for several decades for a wide range of gas applications. This unique industrial background positioned these companies to play a key role in the emerging Hydrogen Energy market, which can rely, at early stage of development, on already existing infrastructure, logistics and technical know-how. Nevertheless, it is important to acknowledge that Hydrogen Energy raised specific challenges which are not totally addressed by industrial gas activities. The main difference is obviously in the final customer profile, which differs significantly from the qualified professional our industry is used to serve. A non professional end-user, operating with Hydrogen at home or on board of his family car, has to be served with intrinsically safe and user-friendly solutions that exceed by far the industrial specifications already in place. Another significant challenge is that we will need breakthroughs both in terms of products and infrastructure, with development time frame that may require several decades. The aim of this presentation is to review how a company like Air Liquide, worldwide leader already operating more than 200 large hydrogen production sites, is approaching this new Hydrogen Energy market, all along the complete supply chain from production to end-users. Our contributions to the analysis, understanding and deployment of this new Energy market, will be illustrated by the presentation of Air Liquide internal development's as well as our participation in several national and European projects. (author)

The annealing behavior of hydrogen implanted into Al-Si alloy

Energy Technology Data Exchange (ETDEWEB)

Ogura, Masahiko; Yamaji, Norisuke; Imai, Makoto; Itoh, Akio; Imanishi, Nobutsugu [Kyoto Univ. (Japan). Faculty of Engineering

1997-03-01

We have studied effects of not only defects but also an added elements on trap-sites of hydrogen in metals. For the purpose, we observed depth profiles and thermal behaviors of hydrogen implanted into Al-1.5at.%Si alloy samples in an implantation-temperature range of liquid nitrogen temperature (LNT) to 373K at different doses. The results were compared with those for pure aluminum samples. It was found that hydrogen is trapped as molecules in grain boundaries of Al/Si. (author)

Hydrogen evolution on Au(111) covered with submonolayers of Pd

DEFF Research Database (Denmark)

Björketun, Mårten; Karlberg, Gustav; Rossmeisl, Jan

2011-01-01

A theoretical investigation of electrochemical hydrogen evolution on Au(111) covered with submonolayers of Pd is presented. The size and shape of monoatomically high Pd islands formed on the Au(111) surface are determined using Monte Carlo simulations, for Pd coverages varying from 0.02 to 0.95 ML....... The energetics of adsorption and desorption of hydrogen on/from different types of sites on the Pd-Au(111) surface are assessed by means of density functional theory calculations combined with thermodynamic modeling. Based on the density functional and Monte Carlo data, the hydrogen evolution activity...... is evaluated with a micro-kinetic model. The analysis reproduces measured Pd-coverage-dependent activities for Pd submonolayers exceeding similar to 0.15 ML and enables the relative contributions from different types of electrocatalytically active sites to be determined. Finally, the implications of surface...

Actors of the hydrogen sector in France; Les acteurs de l'hydrogene en France

Energy Technology Data Exchange (ETDEWEB)

NONE

2010-07-01

This document proposes brief presentations (web site address, activities) of actors operating in the hydrogen sector in France. These actors are public actors who can be incentive or financing actors (ADEME, ANR) or research institutions (CNRS, CEA, university and engineering schools, IFP, INERIS, INRETS), private actors like industrial groups (Air Liquide, AREVA, GDF Suez, Total, PSA Peugeot Citroen, Renault, Saint-Gobain, SNECMA, ST Microelectronics, 3M, Veolia Environnement) or small companies (Alca Torda Applications, Axane, CETH2, Helion, MaHytec, N-GHY, PaxiTech, Sertronic, ULLIT). It also presents the HyPAC platform created by the AFH2 and ADEME), the AFH2 (the French Association for Hydrogen), and regional initiatives

The hydrogen; L'hydrogene

Energy Technology Data Exchange (ETDEWEB)

NONE

2004-07-01

The hydrogen as an energy system represents nowadays a main challenge (in a scientific, economical and environmental point of view). The physical and chemical characteristics of hydrogen are at first given. Then, the challenges of an hydrogen economy are explained. The different possibilities of hydrogen production are described as well as the distribution systems and the different possibilities of hydrogen storage. Several fuel cells are at last presented: PEMFC, DMFC and SOFC. (O.M.)

Recent progress of hydrogen isotope behavior studies for neutron or heavy ion damaged W

International Nuclear Information System (INIS)

Oya, Yasuhisa; Hatano, Yuji; Shimada, Masashi; Buchenauer, Dean; Kolasinski, Robert; Merrill, Brad; Kondo, Sosuke; Hinoki, Tatsuya; Alimov, Vladimir Kh.

2016-01-01

Highlights: • This paper reviews recent results pertaining to hydrogen isotope behavior in neutron and heavy ion damaged W. • Accumulation of damage in W creates stable trapping sites for hydrogen isotopes, thereby changing the observed desorption behavior. • The distribution of defects throughout the sample also changes the shape of TDS spectrum. • Experimental results show that production of Re by nuclear reaction of W with neutrons reduces the density of trapping sites, though no remarkable retention enhancement is observed. - Abstract: This paper reviews recent results pertaining to hydrogen isotope behavior in neutron and heavy ion damaged W. Accumulation of damage in W creates stable trapping sites for hydrogen isotopes, thereby changing the observed desorption behavior. In particular, the desorption temperature shifts higher as the defect concentration increases. In addition, the distribution of defects throughout the sample also changes the shape of TDS spectrum. Even if low energy traps were distributed in the bulk region, the D diffusion toward the surface requires additional time for trapping/detrapping during surface-to-bulk transport, contributing to a shift of desorption peaks toward higher temperatures. It can be said that both of distribution of damage (e.g. hydrogen isotope trapping sites) and their stabilities would have a large impact on desorption. In addition, transmutation effects should be also considered for an actual fusion environment. Experimental results show that production of Re by nuclear reaction of W with neutrons reduces the density of trapping sites, though no remarkable retention enhancement is observed.

Recent progress of hydrogen isotope behavior studies for neutron or heavy ion damaged W

Energy Technology Data Exchange (ETDEWEB)

Oya, Yasuhisa, E-mail: syoya@ipc.shizuoka.ac.jp [Shizuoka University, 836 Ohya, Suruga-ku Shizuoka 422-8529 (Japan); Hatano, Yuji [University of Toyama, 3190 Gofuku, Toyama 939-8555 (Japan); Shimada, Masashi [Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Buchenauer, Dean; Kolasinski, Robert [Sandia National Laboratories, Livermore, CA 94551 (United States); Merrill, Brad [Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Kondo, Sosuke; Hinoki, Tatsuya [Kyoto University, Gokasho, Uji 611-0011 (Japan); Alimov, Vladimir Kh. [University of Toyama, 3190 Gofuku, Toyama 939-8555 (Japan)

2016-12-15

Highlights: • This paper reviews recent results pertaining to hydrogen isotope behavior in neutron and heavy ion damaged W. • Accumulation of damage in W creates stable trapping sites for hydrogen isotopes, thereby changing the observed desorption behavior. • The distribution of defects throughout the sample also changes the shape of TDS spectrum. • Experimental results show that production of Re by nuclear reaction of W with neutrons reduces the density of trapping sites, though no remarkable retention enhancement is observed. - Abstract: This paper reviews recent results pertaining to hydrogen isotope behavior in neutron and heavy ion damaged W. Accumulation of damage in W creates stable trapping sites for hydrogen isotopes, thereby changing the observed desorption behavior. In particular, the desorption temperature shifts higher as the defect concentration increases. In addition, the distribution of defects throughout the sample also changes the shape of TDS spectrum. Even if low energy traps were distributed in the bulk region, the D diffusion toward the surface requires additional time for trapping/detrapping during surface-to-bulk transport, contributing to a shift of desorption peaks toward higher temperatures. It can be said that both of distribution of damage (e.g. hydrogen isotope trapping sites) and their stabilities would have a large impact on desorption. In addition, transmutation effects should be also considered for an actual fusion environment. Experimental results show that production of Re by nuclear reaction of W with neutrons reduces the density of trapping sites, though no remarkable retention enhancement is observed.

Constraining the Type Ia Supernova Progenitor: The Search for Hydrogen in Nebular Spectra

Science.gov (United States)

Leonard, Douglas C.

2007-12-01

Despite intense scrutiny, the progenitor system(s) that gives rise to Type Ia supernovae remains unknown. The favored theory invokes a carbon-oxygen white dwarf accreting hydrogen-rich material from a close companion until a thermonuclear runaway ensues that incinerates the white dwarf. However, simulations resulting from this single-degenerate, binary channel demand the presence of low-velocity Hα emission in spectra taken during the late nebular phase, since a portion of the companion's envelope becomes entrained in the ejecta. This hydrogen has never been detected, but has only rarely been sought. Here we present results from a campaign to obtain deep, nebular-phase spectroscopy of nearby Type Ia supernovae, and include multiepoch observations of two events: SN 2005am (slightly subluminous) and SN 2005cf (normally bright). No Hα emission is detected in the spectra of either object. An upper limit of 0.01 Msolar of solar abundance material in the ejecta is established from the models of Mattila et al., which, when coupled with the mass-stripping simulations of Marietta et al. and Meng et al., effectively rules out progenitor systems for these supernovae with secondaries close enough to the white dwarf to be experiencing Roche lobe overflow at the time of explosion. Alternative explanations for the absence of Hα emission, along with suggestions for future investigations necessary to confidently exclude them as possibilities, are critically evaluated. Some of the data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation. Additional observations were obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a

DETERMINATION OF HYDROGEN DESORBED THROUGH THERMAL CALORIMETRY IN A HIGH STRENGTH STEEL

Directory of Open Access Journals (Sweden)

Carolina A. Asmus

2014-03-01

Full Text Available The following study aims to quantify the release activation energy (Ea of hydrogen (H from lattice sites, reversible or irreversible, where the H can be trapped. Moreover, enthalpy changes associated with the main hydrogen (H trapping sites can be analyzed by means of differential scanning calorimetry (DSC. In this technique, the peak temperature measurement is determined at two different heating rates, 3ºC/min y 5ºC/min, from ambient temperature to 500°C. In order to simulate severe conditions of hydrogen income into resulfurized high strength steel, electrolytic permeation tests were performed on test tubes suitable for fatigue tests. Sometimes during charging, H promoters were aggregated to electrolytic solution. Subsequently, the test tubes were subjected to flow cycle fatigue tests. Finally, irreversible trap which anchor more strongly H atoms are MnS inclusions. Its role on hydrogen embrittlement during fatigue tests is conclusive.

The role of hydrogen in high wind energy penetration electricity systems: the Irish case

International Nuclear Information System (INIS)

Gonzalez, A.; McKeogh, E.; Gallachoir, B.O.

2004-01-01

The deployment of wind energy is constrained by wind uncontrollability, which poses operational problems on the electricity supply system at high penetration levels, lessening the value of wind-generated electricity to a significant extent. This paper studies the viability of hydrogen production via electrolysis using wind power that cannot be easily accommodated on the system. The potential benefits of hydrogen and its role in enabling a large penetration of wind energy are assessed, within the context of the enormous wind energy resource in Ireland. The exploitation of this wind resource may in the future give rise to significant amounts of surplus wind electricity, which could be used to produce hydrogen, the zero-emissions fuel that many experts believe will eventually replace fossil fuels in the transport sector. In this paper the operation of a wind powered hydrogen production system is simulated and optimised. The results reveal that, even allowing for significant cost-reductions in electrolyser and associated balance-of-plant equipment, low average surplus wind electricity cost and a high hydrogen market price are also necessary to achieve the economic viability of the technology. These conditions would facilitate the installation of electrolysis units of sufficient capacity to allow an appreciable increase in installed wind power in Ireland. The simulation model was also used to determine the CO 2 abatement potential associated with the wind energy/hydrogen production. (author)

Novel, Ceramic Membrane System For Hydrogen Separation

Energy Technology Data Exchange (ETDEWEB)

Elangovan, S.

2012-12-31

Separation of hydrogen from coal gas represents one of the most promising ways to produce alternative sources of fuel. Ceramatec, teamed with CoorsTek and Sandia National Laboratories has developed materials technology for a pressure driven, high temperature proton-electron mixed conducting membrane system to remove hydrogen from the syngas. This system separates high purity hydrogen and isolates high pressure CO{sub 2} as the retentate, which is amenable to low cost capture and transport to storage sites. The team demonstrated a highly efficient, pressure-driven hydrogen separation membrane to generate high purity hydrogen from syngas using a novel ceramic-ceramic composite membrane. Recognizing the benefits and limitations of present membrane systems, the all-ceramic system has been developed to address the key technical challenges related to materials performance under actual operating conditions, while retaining the advantages of thermal and process compatibility offered by the ceramic membranes. The feasibility of the concept has already been demonstrated at Ceramatec. This project developed advanced materials composition for potential integration with water gas shift rectors to maximize the hydrogenproduction.

Constraining local 3-D models of the saturated-zone, Yucca Mountain, Nevada

International Nuclear Information System (INIS)

Barr, G.E.; Shannon, S.A.

1994-01-01

A qualitative three-dimensional analysis of the saturated zone flow system was performed for a 8 km x 8 km region including the potential Yucca Mountain repository site. Certain recognized geologic features of unknown hydraulic properties were introduced to assess the general response of the flow field to these features. Two of these features, the Solitario Canyon fault and the proposed fault in Drill Hole Wash, appear to constrain flow and allow calibration

Hydrogen bonding between the QB site ubisemiquinone and Ser-L223 in the bacterial reaction centre – a combined spectroscopic and computational perspective^

OpenAIRE

Martin, Erik; Baldansuren, Amgalanbaatar; Lin, Tzu-Jen; Samoilova, Rimma I.; Wraight, Colin A.; Dikanov, Sergei A.; O’Malley, Patrick J.

2012-01-01

In the QB site of the Rba. sphaeroides photosynthetic reaction centre the donation of a hydrogen bond from the hydroxyl group of Ser-L223 to the ubisemiquinone formed after the first flash is debatable. In this study we use a combination of spectroscopy and quantum mechanics/molecular mechanics (QM/MM) calculations to comprehensively explore this topic. We show that ENDOR, ESEEM and HYSCORE spectroscopic differences between the mutant L223SA and the wild type sample (WT) are negligible, indic...

Color Changing Hydrogen Sensors

Science.gov (United States)

Roberson, Luke B.; Williams, Martha; Captain, Janine E.; Mohajeri, Nahid; Raissi, Ali

2015-01-01

benefits over the traditional hydrogen sensors: The technology has excellent temperature stability (4K to 373 K), it can be used in cryogenic fluid applications, it is easy to apply and remove; it requires no power to operate; it has a quick response time; the leak points can be detected visually or electronically; it is nonhazardous, thus environmentally friendly; it can be reversible or irreversible; it does not require on-site monitoring; has a long shelf life; the detector is very durable; and the technology is inexpensive to manufacture.

Hydrogen solution in tetrahedral or octahedral interstitial sites in Al

International Nuclear Information System (INIS)

Zeng, C.A.; Hu, J.P.; Ouyang, C.Y.

2011-01-01

Highlights: → The physical nature of the site preference for H solution in BCC Al is revealed. → The site preference is result of competition between Al-H bonding interaction and local lattice distortion. → The Al-H bonding interaction lowers the solution energy while the local lattice distortion increases the solution energy. - Abstract: It is reported that H atoms prefer to stay at interstitial (defect) sites with larger space in most metals. However, H atom prefers to occupy tetrahedral interstitial sites (T-site) that provide smaller space than octahedral sites (O-site) in Al. This paper studied the H-Al interactions from first principles calculations. Through analysis of the H-induced electronic states and the local atomic relaxations, we show that H-Al bonding interaction is stronger for T-site H, which is in favor of the solution energy. On the other hand, larger local atomic distortion is observed around the T-site H, which increases the total energy.

Hydrogen adsorption on and solubility in graphites

International Nuclear Information System (INIS)

Kanashenko, S.L.; Wampler, W.R.

1996-01-01

The experimental data on adsorption and solubility of hydrogen isotopes in graphite over a wide range of temperatures and pressures are reviewed. Langmuir adsorption isotherms are proposed for the hydrogen-graphite interaction. The entropy and enthalpy of adsorption are estimated, allowing for effects of relaxation of dangling sp 2 bonds. Three kinds of traps are proposed: edge carbon atoms of interstitial loops with an adsorption enthalpy relative to H 2 gas of -4.4 eV/H 2 (unrelaxed, Trap 1), edge carbon atoms at grain surfaces with an adsorption enthalpy of -2.3 eV/H 2 (relaxed, Trap 2), and basal plane adsorption sites with an enthalpy of +2.43 eV/H 2 (Trap 3). The adsorption capacity of different types of graphite depends on the concentration of traps which depends on the crystalline microstructure of the material. The number of potential sites for the 'true solubility' (Trap 3) is assumed to be about one site per carbon atom in all types of graphite, but the endothermic character of this solubility leads to a negligible H inventory compared to the concentration of hydrogen in type 1 and type 2 traps for temperatures and gas pressures used in the experiments. Irradiation with neutrons or carbon atoms increases the concentration of type 1 and type 2 traps from about 20 and 200 appm respectively for unirradiated (POCO AXF-5Q) graphite to about 1500 and 5000 appm, respectively, at damage levels above 1 dpa. (orig.)

Microbial Decomposers Not Constrained by Climate History Along a Mediterranean Climate Gradient

Science.gov (United States)

Baker, N. R.; Khalili, B.; Martiny, J. B. H.; Allison, S. D.

2017-12-01

The return of organic carbon to the atmosphere through terrestrial decomposition is mediated through the breakdown of complex organic polymers by extracellular enzymes produced by microbial decomposer communities. Determining if and how these decomposer communities are constrained in their ability to degrade plant litter is necessary for predicting how carbon cycling will be affected by future climate change. To address this question, we deployed fine-pore nylon mesh "microbial cage" litterbags containing grassland litter with and without local inoculum across five sites in southern California, spanning a gradient of 10.3-22.8° C in mean annual temperature and 100-400+ mm mean annual precipitation. Litterbags were deployed in October 2014 and collected four times over the course of 14 months. Recovered litter was assayed for mass loss, litter chemistry, microbial biomass, extracellular enzymes (Vmax and Km­), and enzyme temperature sensitivities. We hypothesized that grassland litter would decompose most rapidly in the grassland site, and that access to local microbial communities would enhance litter decomposition rates and microbial activity in the other sites along the gradient. We determined that temperature and precipitation likely interact to limit microbial decomposition in the extreme sites along our gradient. Despite their unique climate history, grassland microbes were not restricted in their ability to decompose litter under different climate conditions. Although we observed a strong correlation between bacterial biomass and mass loss across the gradient, litter that was inoculated with local microbial communities lost less mass despite having greater bacterial biomass and potentially accumulating more microbial residues. Our results suggest that microbial community composition may not constrain C-cycling rates under climate change in our system. However, there may be community constraints on decomposition if climate change alters litter chemistry, a

The hydrogen market in refining and petrochemicals in France

International Nuclear Information System (INIS)

Lutz, P.; Borel, P.

1991-11-01

The french hydrogen market on industrial sites can be divided into three main parts. Captive hydrogen is produced by thermofor catalytic reforming, catalytic cracking and hydrotreating of vacuum distillates, and is consumed in hydrotreating of petrol, hydrodesulfurization of gasoil and domestic fuel oil, hydrocracking and hydrofining of lubricants. By-product hydrogen is burnt in boilers and flare stacks. Merchant hydrogen is sold to users on the open market. Currently, thirteen refineries belonging to six companies produce 73 million tonnes of petroleum products each year in France and release annually a surplus of some 100,000 tonnes of hydrogen. The future of refining industry in France depends on the quality of the crude oil, the specific characteristics of the end products, and the developments in user markets. The refining process is likely to become more complex by 2005 with an increase in hydrogen requirements. Refineries could then undergo an annual deficit between 140,000 and 230,000 tonnes of hydrogen. The choice of the appropriate process to cover this shortfall depends mostly on oil companies strategy. (author). 1 fig., 3 tabs., 3 diagrams

Nested Sampling with Constrained Hamiltonian Monte Carlo

OpenAIRE

Betancourt, M. J.

2010-01-01

Nested sampling is a powerful approach to Bayesian inference ultimately limited by the computationally demanding task of sampling from a heavily constrained probability distribution. An effective algorithm in its own right, Hamiltonian Monte Carlo is readily adapted to efficiently sample from any smooth, constrained distribution. Utilizing this constrained Hamiltonian Monte Carlo, I introduce a general implementation of the nested sampling algorithm.

Clustering Using Boosted Constrained k-Means Algorithm

Directory of Open Access Journals (Sweden)

Masayuki Okabe

2018-03-01

Full Text Available This article proposes a constrained clustering algorithm with competitive performance and less computation time to the state-of-the-art methods, which consists of a constrained k-means algorithm enhanced by the boosting principle. Constrained k-means clustering using constraints as background knowledge, although easy to implement and quick, has insufficient performance compared with metric learning-based methods. Since it simply adds a function into the data assignment process of the k-means algorithm to check for constraint violations, it often exploits only a small number of constraints. Metric learning-based methods, which exploit constraints to create a new metric for data similarity, have shown promising results although the methods proposed so far are often slow depending on the amount of data or number of feature dimensions. We present a method that exploits the advantages of the constrained k-means and metric learning approaches. It incorporates a mechanism for accepting constraint priorities and a metric learning framework based on the boosting principle into a constrained k-means algorithm. In the framework, a metric is learned in the form of a kernel matrix that integrates weak cluster hypotheses produced by the constrained k-means algorithm, which works as a weak learner under the boosting principle. Experimental results for 12 data sets from 3 data sources demonstrated that our method has performance competitive to those of state-of-the-art constrained clustering methods for most data sets and that it takes much less computation time. Experimental evaluation demonstrated the effectiveness of controlling the constraint priorities by using the boosting principle and that our constrained k-means algorithm functions correctly as a weak learner of boosting.

First-principles study of the stability and diffusion properties of hydrogen in zirconium carbide

Energy Technology Data Exchange (ETDEWEB)

Yang, Xiao-Yong [Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); Lu, Yong [Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); Beijing Computational Science Research Center, Beijing 100084 (China); Zhang, Ping, E-mail: zhang_ping@iapcm.ac.cn [Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

2016-10-15

The stability and diffusion properties of interstitial hydrogen atom in bulk ZrC have been investigated by first-principles calculations. In energy, hydrogen atoms prefer to occupy the carbon substitutional site (C-SS) with a negative formation energy, consistent with the experimental observations. In the C-SS, the hydrogen atom obtains 0.702 electrons from its 1 NN Zr atoms, tending to achieve the most stable 1s{sup 2} electronic state. Two hydrogen atoms in the same tetrahedral interstitial site are able to form a pairing cluster along the 〈110〉 direction with the H−H pair equilibrium distance of 1.30 Å, nearly twice the length of H{sub 2} bond, suggesting a relatively weak interaction between the H−H pair. The diffusion energy barriers of hydrogen in pure and vacancy pre-existing ZrC matrix are calculated. It is found that the presence of native vacancies will capture the hydrogen atoms due to the large energy barrier to jump out the vacancy. Furthermore, the temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium in ZrC are predicted using the transition state theory.

Stereoselective hydrogenation of olefins using rhodium-substituted carbonic anhydrase--a new reductase.

Science.gov (United States)

Jing, Qing; Okrasa, Krzysztof; Kazlauskas, Romas J

2009-01-01

One useful synthetic reaction missing from nature's toolbox is the direct hydrogenation of substrates using hydrogen. Instead nature uses cofactors like NADH to reduce organic substrates, which adds complexity and cost to these reductions. To create an enzyme that can directly reduce organic substrates with hydrogen, researchers have combined metal hydrogenation catalysts with proteins. One approach is an indirect link where a ligand is linked to a protein and the metal binds to the ligand. Another approach is direct linking of the metal to protein, but nonspecific binding of the metal limits this approach. Herein, we report a direct hydrogenation of olefins catalyzed by rhodium(I) bound to carbonic anhydrase (CA-[Rh]). We minimized nonspecific binding of rhodium by replacing histidine residues on the protein surface using site-directed mutagenesis or by chemically modifying the histidine residues. Hydrogenation catalyzed by CA-[Rh] is slightly slower than for uncomplexed rhodium(I), but the protein environment induces stereoselectivity favoring cis- over trans-stilbene by about 20:1. This enzyme is the first cofactor-independent reductase that reduces organic molecules using hydrogen. This catalyst is a good starting point to create variants with tailored reactivity and selectivity. This strategy to insert transition metals in the active site of metalloenzymes opens opportunities to a wider range of enzyme-catalyzed reactions.

DEVELOPMENT OF DOPED NANOPOROUS CARBONS FOR HYDROGEN STORAGE

Energy Technology Data Exchange (ETDEWEB)

Lueking, Angela D.; Li, Qixiu; Badding, John V.; Fonseca, Dania; Gutierrez, Humerto; Sakti, Apurba; Adu, Kofi; Schimmel, Michael

2010-03-31

Hydrogen storage materials based on the hydrogen spillover mechanism onto metal-doped nanoporous carbons are studied, in an effort to develop materials that store appreciable hydrogen at ambient temperatures and moderate pressures. We demonstrate that oxidation of the carbon surface can significantly increase the hydrogen uptake of these materials, primarily at low pressure. Trace water present in the system plays a role in the development of active sites, and may further be used as a strategy to increase uptake. Increased surface density of oxygen groups led to a significant enhancement of hydrogen spillover at pressures less than 100 milibar. At 300K, the hydrogen uptake was up to 1.1 wt. % at 100 mbar and increased to 1.4 wt. % at 20 bar. However, only 0.4 wt% of this was desorbable via a pressure reduction at room temperature, and the high lowpressure hydrogen uptake was found only when trace water was present during pretreatment. Although far from DOE hydrogen storage targets, storage at ambient temperature has significant practical advantages oner cryogenic physical adsorbents. The role of trace water in surface modification has significant implications for reproducibility in the field. High-pressure in situ characterization of ideal carbon surfaces in hydrogen suggests re-hybridization is not likely under conditions of practical interest. Advanced characterization is used to probe carbon-hydrogen-metal interactions in a number of systems and new carbon materials have been developed.

Greenhouse gas reduction benefits and costs of a large-scale transition to hydrogen in the USA

International Nuclear Information System (INIS)

Dougherty, William; Kartha, Sivan; Lazarus, Michael; Fencl, Amanda; Rajan, Chella; Bailie, Alison; Runkle, Benjamin

2009-01-01

Hydrogen is an energy carrier able to be produced from domestic, zero-carbon sources and consumed by zero-pollution devices. A transition to a hydrogen-based economy could therefore potentially respond to climate, air quality, and energy security concerns. In a hydrogen economy, both mobile and stationary energy needs could be met through the reaction of hydrogen (H 2 ) with oxygen (O 2 ). This study applies a full fuel cycle approach to quantify the energy, greenhouse gas emissions (GHGs), and cost implications associated with a large transition to hydrogen in the United States. It explores a national and four metropolitan area transitions in two contrasting policy contexts: a 'business-as-usual' (BAU) context with continued reliance on fossil fuels, and a 'GHG-constrained' context with policies aimed at reducing greenhouse gas emissions. A transition in either policy context faces serious challenges, foremost among them from the highly inertial investments over the past century or so in technology and infrastructure based on petroleum, natural gas, and coal. A hydrogen transition in the USA could contribute to an effective response to climate change by helping to achieve deep reductions in GHG emissions by mid-century across all sectors of the economy; however, these reductions depend on the use of hydrogen to exploit clean, zero-carbon energy supply options. (author)

Greenhouse gas reduction benefits and costs of a large-scale transition to hydrogen in the USA

Energy Technology Data Exchange (ETDEWEB)

Dougherty, William; Kartha, Sivan; Lazarus, Michael; Fencl, Amanda [Stockholm Environment Institute - US Center, 11 Curtis Avenue, Somerville, MA 02143 (United States); Rajan, Chella [Indian Institute of Technology Madras, I.I.T. Post Office, Chennai 600 036 (India); Bailie, Alison [The Pembina Institute, 200, 608 - 7th Street, S.W. Calgary, AB (Canada); Runkle, Benjamin [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

2009-01-15

Hydrogen is an energy carrier able to be produced from domestic, zero-carbon sources and consumed by zero-pollution devices. A transition to a hydrogen-based economy could therefore potentially respond to climate, air quality, and energy security concerns. In a hydrogen economy, both mobile and stationary energy needs could be met through the reaction of hydrogen (H{sub 2}) with oxygen (O{sub 2}). This study applies a full fuel cycle approach to quantify the energy, greenhouse gas emissions (GHGs), and cost implications associated with a large transition to hydrogen in the United States. It explores a national and four metropolitan area transitions in two contrasting policy contexts: a 'business-as-usual' (BAU) context with continued reliance on fossil fuels, and a 'GHG-constrained' context with policies aimed at reducing greenhouse gas emissions. A transition in either policy context faces serious challenges, foremost among them from the highly inertial investments over the past century or so in technology and infrastructure based on petroleum, natural gas, and coal. A hydrogen transition in the USA could contribute to an effective response to climate change by helping to achieve deep reductions in GHG emissions by mid-century across all sectors of the economy; however, these reductions depend on the use of hydrogen to exploit clean, zero-carbon energy supply options. (author)

Explaining evolution via constrained persistent perfect phylogeny

Science.gov (United States)

2014-01-01

Background The perfect phylogeny is an often used model in phylogenetics since it provides an efficient basic procedure for representing the evolution of genomic binary characters in several frameworks, such as for example in haplotype inference. The model, which is conceptually the simplest, is based on the infinite sites assumption, that is no character can mutate more than once in the whole tree. A main open problem regarding the model is finding generalizations that retain the computational tractability of the original model but are more flexible in modeling biological data when the infinite site assumption is violated because of e.g. back mutations. A special case of back mutations that has been considered in the study of the evolution of protein domains (where a domain is acquired and then lost) is persistency, that is the fact that a character is allowed to return back to the ancestral state. In this model characters can be gained and lost at most once. In this paper we consider the computational problem of explaining binary data by the Persistent Perfect Phylogeny model (referred as PPP) and for this purpose we investigate the problem of reconstructing an evolution where some constraints are imposed on the paths of the tree. Results We define a natural generalization of the PPP problem obtained by requiring that for some pairs (character, species), neither the species nor any of its ancestors can have the character. In other words, some characters cannot be persistent for some species. This new problem is called Constrained PPP (CPPP). Based on a graph formulation of the CPPP problem, we are able to provide a polynomial time solution for the CPPP problem for matrices whose conflict graph has no edges. Using this result, we develop a parameterized algorithm for solving the CPPP problem where the parameter is the number of characters. Conclusions A preliminary experimental analysis shows that the constrained persistent perfect phylogeny model allows to

Yttrium bismuth titanate pyrochlore mixed oxides for photocatalytic hydrogen production

Energy Technology Data Exchange (ETDEWEB)

Merka, Oliver

2012-10-18

In this work, the sol-gel synthesis of new non-stoichiometric pyrochlore titanates and their application in photocatalytic hydrogen production is reported. Visible light response is achieved by introducing bismuth on the A site or by doping the B site by transition metal cations featuring partially filled d orbitals. This work clearly focusses on atomic scale structural changes induced by the systematical introduction of non-stoichiometry in pyrochlore mixed oxides and the resulting influence on the activity in photocatalytic hydrogen production. The materials were characterized in detail regarding their optical properties and their atomic structure. The pyrochlore structure tolerates tremendous stoichiometry variations. The non-stoichiometry in A{sub 2}O{sub 3} rich compositions is compensated by distortions in the cationic sub-lattice for the smaller Y{sup 3+} cation and by evolution of a secondary phase for the larger Bi{sup 3+} cation on the A site. For TiO{sub 2} rich compositions, the non-stoichiometry leads to a special vacancy formation in the A and optionally O' sites. It is shown that pyrochlore mixed oxides in the yttrium bismuth titanate system represent very active and promising materials for photocatalytic hydrogen production, if precisely and carefully tuned. Whereas Y{sub 2}Ti{sub 2}O{sub 7} yields stable hydrogen production rates over time, the bismuth richer compounds of YBiTi{sub 2}O{sub 7} and Bi{sub 2}Ti{sub 2}O{sub 7} are found to be not stable under irradiation. This drawback is overcome by applying a special co-catalyst system consisting of a precious metal core and a Cr{sub 2}O{sub 3} shell on the photocatalysts.

A cohesive zone model to simulate the hydrogen embrittlement effect on a high-strength steel

Directory of Open Access Journals (Sweden)

G. Gobbi

2016-01-01

Full Text Available The present work aims to model the fracture mechanical behavior of a high-strength low carbon steel, AISI 4130 operating in hydrogen contaminated environment. The study deals with the development of 2D finite element cohesive zone model (CZM reproducing a toughness test. Along the symmetry plane over the crack path of a C(T specimen a zero thickness layer of cohesive elements are implemented in order to simulate the crack propagation. The main feature of this kind of model is the definition of a traction-separation law (TSL that reproduces the constitutive response of the material inside to the cohesive elements. Starting from a TSL calibrated on hydrogen non-contaminated material, the embrittlement effect is simulated by reducing the cohesive energy according to the total hydrogen content including the lattice sites (NILS and the trapped amount. In this perspective, the proposed model consists of three steps of simulations. First step evaluates the hydrostatic pressure. It drives the initial hydrogen concentration assigned in the second step, a mass diffusion analysis, defining in this way the contribution of hydrogen moving across the interstitial lattice sites. The final stress analysis, allows getting the total hydrogen content, including the trapped amount, and evaluating the new crack initiation and propagation due to the hydrogen presence. The model is implemented in both plane strain and plane stress configurations; results are compared in the discussion. From the analyses, it resulted that hydrogen is located only into lattice sites and not in traps, and that the considered steel experiences a high hydrogen susceptibility. By the proposed procedure, the developed numerical model seems a reliable and quick tool able to estimate the mechanical behavior of steels in presence of hydrogen.

Site Support Program Plan Infrastructure Program

International Nuclear Information System (INIS)

1995-01-01

The Fiscal Year 1996 Infrastructure Program Site Support Program Plan addresses the mission objectives, workscope, work breakdown structures (WBS), management approach, and resource requirements for the Infrastructure Program. Attached to the plan are appendices that provide more detailed information associated with scope definition. The Hanford Site's infrastructure has served the Site for nearly 50 years during defense materials production. Now with the challenges of the new environmental cleanup mission, Hanford's infrastructure must meet current and future mission needs in a constrained budget environment, while complying with more stringent environmental, safety, and health regulations. The infrastructure requires upgrading, streamlining, and enhancement in order to successfully support the site mission of cleaning up the Site, research and development, and economic transition

An experimental study of aluminium electrowinning using a nickel-based hydrogen diffusion anode

International Nuclear Information System (INIS)

Namboothiri, Sankar; Taylor, Mark P.; Chen, John J.J.; Hyland, Margaret M.; Cooksey, Mark A.

2011-01-01

Research highlights: → Measurable depolarisation of the anode potential and formation of water vapour. → Metallic aluminium was found on the spent cathode. → HF emissions can be minimised by conducting the electrolysis at 750 o C. → The nickel based anode surface corroded during electrolysis. → Its application is constrained by the material limitation of the porous anode. - Abstract: Laboratory scale electrolysis experiments were conducted to investigate the electrowinning of aluminium using hydrogen diffusion anodes. A potassium-based electrolyte (KF-AlF 3 -Al 2 O 3 ), porous nickel alloy anode and molybdenum disk cathode were used in experiments at 750 o C. Hydrogen gas was supplied to the anode/electrolyte interface through the porous anode. Experiments were conducted in potentiostatic, galvanostatic and galvanodynamic modes. There was a measurable depolarisation of the anode potential and also anode reaction of hydrogen and oxygen ions in the bath to form water vapour was confirmed by the water vapour condensate found at the electrolysis exit gas pipe. Metallic aluminium was found on the spent cathode. The experiments conducted in the galvanodynamic mode suggested that the rate limiter for hydrogen oxidation was the availability of surface hydrogen at the anode/electrolyte interface. The anode surface corroded during electrolysis and impurities were found both in the molten bath and on the cathode.

Hydrogen storage behaviors of platinum-supported multi-walled carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Park, Soo-Jin; Lee, Seul-Yi [Department of Chemistry, Inha University, 253 Nam-gu, Incheon 402-751 (Korea, Republic of)

2010-12-15

In this work, the hydrogen storage behaviors of multi-walled carbon nanotubes (MWNTs) loaded by crystalline platinum (Pt) particles were studied. The microstructure of the Pt/MWNTs was characterized by X-ray diffraction and transmission electron microscopy. The pore structure and total pore volumes of the Pt/MWNTs were analyzed by N{sub 2}/77 K adsorption isotherms. The hydrogen storage capacity of the Pt/MWNTs was evaluated at 298 K and 100 bar. From the experimental results, it was found that Pt particles were homogeneously distributed on the MWNT surfaces. The amount of hydrogen storage capacity increased in proportion to the Pt content, with Pt-5/MWNTs exhibiting the largest hydrogen storage capacity. The superior amount of hydrogen storage was linked to an increase in the number of active sites and the optimum-controlled micropore volume for hydrogen adsorption due to the well-dispersed Pt particles. Therefore, it can be concluded that Pt particles play an important role in hydrogen storage characteristics due to the hydrogen spillover effect. (author)

Site Support Program Plan Infrastructure Program

Energy Technology Data Exchange (ETDEWEB)

NONE

1995-09-26

The Fiscal Year 1996 Infrastructure Program Site Support Program Plan addresses the mission objectives, workscope, work breakdown structures (WBS), management approach, and resource requirements for the Infrastructure Program. Attached to the plan are appendices that provide more detailed information associated with scope definition. The Hanford Site`s infrastructure has served the Site for nearly 50 years during defense materials production. Now with the challenges of the new environmental cleanup mission, Hanford`s infrastructure must meet current and future mission needs in a constrained budget environment, while complying with more stringent environmental, safety, and health regulations. The infrastructure requires upgrading, streamlining, and enhancement in order to successfully support the site mission of cleaning up the Site, research and development, and economic transition.

Contributions to reversed-phase column selectivity: III. Column hydrogen-bond basicity.

Science.gov (United States)

Carr, P W; Dolan, J W; Dorsey, J G; Snyder, L R; Kirkland, J J

2015-05-22

Column selectivity in reversed-phase chromatography (RPC) can be described in terms of the hydrophobic-subtraction model, which recognizes five solute-column interactions that together determine solute retention and column selectivity: hydrophobic, steric, hydrogen bonding of an acceptor solute (i.e., a hydrogen-bond base) by a stationary-phase donor group (i.e., a silanol), hydrogen bonding of a donor solute (e.g., a carboxylic acid) by a stationary-phase acceptor group, and ionic. Of these five interactions, hydrogen bonding between donor solutes (acids) and stationary-phase acceptor groups is the least well understood; the present study aims at resolving this uncertainty, so far as possible. Previous work suggests that there are three distinct stationary-phase sites for hydrogen-bond interaction with carboxylic acids, which we will refer to as column basicity I, II, and III. All RPC columns exhibit a selective retention of carboxylic acids (column basicity I) in varying degree. This now appears to involve an interaction of the solute with a pair of vicinal silanols in the stationary phase. For some type-A columns, an additional basic site (column basicity II) is similar to that for column basicity I in primarily affecting the retention of carboxylic acids. The latter site appears to be associated with metal contamination of the silica. Finally, for embedded-polar-group (EPG) columns, the polar group can serve as a proton acceptor (column basicity III) for acids, phenols, and other donor solutes. Copyright © 2015 Elsevier B.V. All rights reserved.

Estimation of optimal capacity of the module through the demand analysis of refinery hydrogen

Energy Technology Data Exchange (ETDEWEB)

Yoon, Young-Seek; Kim, Ho-Jin; Kim, Il-Su [SK energy Institution of Technology, Daejeon (Korea, Republic of)] (and others)

2006-02-15

Hydrogen is focused as energy carrier, not an energy source on the rising of problems such as exhaustion of fossil fuel and environment pollution. Thermochemical hydrogen production by nuclear energy has potential to efficiently produce large quantities of hydrogen without producing greenhouse gases. The oil refiners and petro-chemical plant are very large, centralized producers and users of industrial hydrogen, and they a high-potential early market for hydrogen produced by nuclear energy. Therefore, hydrogen market of petro-chemical industry as demand site for nuclear hydrogen was investigated and worked for demand forecast of hydrogen in 2020. Also we suggested possible supply plans of nuclear hydrogen considered regional characteristics. The hydrogen production cost was analyzed and estimated for nuclear hydrogen as well as conventional hydrogen production such as natural gas reforming and coal gasification in various range.

Estimation of optimal capacity of the module through the demand analysis of refinery hydrogen

International Nuclear Information System (INIS)

Yoon, Young-Seek; Kim, Ho-Jin; Kim, Il-Su

2006-02-01

Hydrogen is focused as energy carrier, not an energy source on the rising of problems such as exhaustion of fossil fuel and environment pollution. Thermochemical hydrogen production by nuclear energy has potential to efficiently produce large quantities of hydrogen without producing greenhouse gases. The oil refiners and petro-chemical plant are very large, centralized producers and users of industrial hydrogen, and they a high-potential early market for hydrogen produced by nuclear energy. Therefore, hydrogen market of petro-chemical industry as demand site for nuclear hydrogen was investigated and worked for demand forecast of hydrogen in 2020. Also we suggested possible supply plans of nuclear hydrogen considered regional characteristics. The hydrogen production cost was analyzed and estimated for nuclear hydrogen as well as conventional hydrogen production such as natural gas reforming and coal gasification in various range

Hydrogen dissociation and incorporation on Mg{sub 17}Al{sub 12}(100) surface: A density functional theory study

Energy Technology Data Exchange (ETDEWEB)

Ning, Hua [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Zhou, Zhiyan; Zhang, Ziyan [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Zhou, Wenzheng; Li, Guangxu [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Guo, Jin, E-mail: guojin@gxu.edu.cn [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China)

2017-02-28

Highlights: • Hydrogen adsorption, dissociation, and penetration on (in) Mg{sub 17}Al{sub 12} (100) surface are studied. • Hydrogen molecules are dissociated on the surface with barrier of 0.63 eV. • The maximum barrier energy for atomic hydrogen penetration into the subsurface is ∼0.7 eV. • The hybridization between the s orbital of H and the s orbitals of Mg is major. - Abstract: Hydrogen adsorption, dissociation, and penetration on (in) Mg{sub 17}Al{sub 12} (100) surface are studied extensively by DFT total-energy calculations. The adsorption geometries, dissociation barriers, various diffusion pathways, penetrative processes, and electronic structures were investigated. Results show that the atomic and molecular hydrogen forms prefer to be adsorbed on the Mg3-Mg3 bridge sites (C sites). Hydrogen molecules are dissociated on the surface with the minimum barrier energy of 0.63 eV. There are two stages in the process of hydrogen incorporation, which are hydrogen diffusion on the surface and the penetration from the surface into the subsurface. Two possible pathways of atomic hydrogen penetration from surface into subsurface are found. The calculations of electronic structures show that the hybridization between the s orbital of H and the s orbitals of Mg is major. The Mg-Mg bond on the outmost surface is shortened from 4.48 Å to 3.30 Å after the hydrogen adsorption on C sites, showing the strong interaction between Mg and H atoms.

Concentration dependent hydrogen diffusion in tungsten

Energy Technology Data Exchange (ETDEWEB)

Ahlgren, T., E-mail: tommy.ahlgren@helsinki.fi; Bukonte, L.

2016-10-15

The diffusion of hydrogen in tungsten is studied as a function of temperature, hydrogen concentration and pressure using Molecular Dynamics technique. A new analysis method to determine diffusion coefficients that accounts for the random oscillation of atoms around the equilibrium position is presented. The results indicate that the hydrogen migration barrier of 0.25 eV should be used instead of the presently recommended value of 0.39 eV. This conclusion is supported by both experiments and density functional theory calculations. Moreover, the migration volume at the saddle point for H in W is found to be positive: ΔV{sub m} ≈ 0.488 Å{sup 3}, leading to a decrease in the diffusivity at high pressures. At high H concentrations, a dramatic reduction in the diffusion coefficient is observed, due to site blocking and the repulsive H-H interaction. The results of this study indicates that high flux hydrogen irradiation leads to much higher H concentrations in tungsten than expected. - Highlights: • The recommended value of 0.39 eV for the H in W migration barrier should be changed to 0.25 eV. • The random oscillation of atoms around the equilibrium position can be dealt with in diffusion simulations. • Hydrogen diffusion in tungsten is highly concentration dependent.

Single site porphyrine-like structures advantages over metals for selective electrochemical CO2 reduction

DEFF Research Database (Denmark)

Bagger, Alexander; Ju, Wen; Varela, Ana Sofia

2017-01-01

Currently, no catalysts are completely selective for the electrochemical CO2 Reduction Reaction (CO2RR). Based on trends in density functional theory calculations of reaction intermediates we find that the single metal site in a porphyrine-like structure has a simple advantage of limiting...... the competing Hydrogen Evolution Reaction (HER). The single metal site in a porphyrine-like structure requires an ontop site binding of hydrogen, compared to the hollow site binding of hydrogen on a metal catalyst surface. The difference in binding site structure gives a fundamental energy-shift in the scaling...... relation of ∼0.3eV between the COOH* vs. H* intermediate (CO2RR vs. HER). As a result, porphyrine-like catalysts have the advantage over metal catalyst of suppressing HER and enhancing CO2RR selectivity....

A-site order–disorder in the NdBaMn2O5+δ SOFC electrode material monitored in situ by neutron diffraction under hydrogen flow

KAUST Repository

Tonus, Florent

2017-05-11

The A-site disordered perovskite manganite, Nd0.5Ba0.5MnO3, has been obtained by heating the A-site-ordered and vacancy ordered layered double perovskite, NdBaMn2O5, in air at 1300 °C for 5 h. Combined transmission electron microscopy (TEM) images and neutron powder diffraction (NPD) analysis at 25 °C revealed that Nd0.5Ba0.5MnO3 has a pseudotetragonal unit cell with orthorhombic symmetry (space group Imma, √2ap × 2ap × √2ap) at 20 °C with the cell dimensions a = 5.503(1) Å, b = 7.7962(4) Å, c = 5.502(1) Å, in contrast to Pm[3 with combining macron]m or Cmcm that have been previously stated from X-ray diffraction studies. The in situ neutron diffraction study carried out on Nd0.5Ba0.5MnO3 in hydrogen flow up to T ∼ 900 °C, allows monitoring the A-site cation disorder–order structural phase transition of this representative member of potential SOFC anode materials between air sintering conditions and hydrogen working conditions. Oxygen loss from Nd0.5Ba0.5MnO3 proceeds with retention of A-site disorder until the oxygen content reaches the Nd0.5Ba0.5MnO2.5 composition at 600 °C. The phase transition to layered NdBaMn2O5 and localization of the oxygen vacancies in the Nd layer proceeds at 800 °C with retention of the oxygen content. Impedance spectroscopy measurements for the oxidized A-site ordered electrode material, NdBaMn2O6, screen printed on a Ce0.9Gd0.1O2−δ (CGO) electrolyte showed promising electrochemical performance in air at 700 °C with a polarization resistance of 1.09 Ω cm2 without any optimization.

Hydrogen storage materials and method of making by dry homogenation

Science.gov (United States)

Jensen, Craig M.; Zidan, Ragaiy A.

2002-01-01

Dry homogenized metal hydrides, in particular aluminum hydride compounds, as a material for reversible hydrogen storage is provided. The reversible hydrogen storage material comprises a dry homogenized material having transition metal catalytic sites on a metal aluminum hydride compound, or mixtures of metal aluminum hydride compounds. A method of making such reversible hydrogen storage materials by dry doping is also provided and comprises the steps of dry homogenizing metal hydrides by mechanical mixing, such as be crushing or ball milling a powder, of a metal aluminum hydride with a transition metal catalyst. In another aspect of the invention, a method of powering a vehicle apparatus with the reversible hydrogen storage material is provided.

Hydrogen storage in engineered carbon nanospaces.

Science.gov (United States)

Burress, Jacob; Kraus, Michael; Beckner, Matt; Cepel, Raina; Suppes, Galen; Wexler, Carlos; Pfeifer, Peter

2009-05-20

It is shown how appropriately engineered nanoporous carbons provide materials for reversible hydrogen storage, based on physisorption, with exceptional storage capacities (approximately 80 g H2/kg carbon, approximately 50 g H2/liter carbon, at 50 bar and 77 K). Nanopores generate high storage capacities (a) by having high surface area to volume ratios, and (b) by hosting deep potential wells through overlapping substrate potentials from opposite pore walls, giving rise to a binding energy nearly twice the binding energy in wide pores. Experimental case studies are presented with surface areas as high as 3100 m(2) g(-1), in which 40% of all surface sites reside in pores of width approximately 0.7 nm and binding energy approximately 9 kJ mol(-1), and 60% of sites in pores of width>1.0 nm and binding energy approximately 5 kJ mol(-1). The findings, including the prevalence of just two distinct binding energies, are in excellent agreement with results from molecular dynamics simulations. It is also shown, from statistical mechanical models, that one can experimentally distinguish between the situation in which molecules do (mobile adsorption) and do not (localized adsorption) move parallel to the surface, how such lateral dynamics affects the hydrogen storage capacity, and how the two situations are controlled by the vibrational frequencies of adsorbed hydrogen molecules parallel and perpendicular to the surface: in the samples presented, adsorption is mobile at 293 K, and localized at 77 K. These findings make a strong case for it being possible to significantly increase hydrogen storage capacities in nanoporous carbons by suitable engineering of the nanopore space.

Nanoscale microstructure effects on hydrogen behavior in rapidly solidified aluminum alloys

Energy Technology Data Exchange (ETDEWEB)

Tashlykova-Bushkevich, Iya I. [Belarusian State University of Informatics and Radioelectronics, Minsk (Belarus)

2015-12-31

The present work summarizes recent progress in the investigation of nanoscale microstructure effects on hydrogen behavior in rapidly solidified aluminum alloys foils produced at exceptionally high cooling rates. We focus here on the potential of modification of hydrogen desorption kinetics in respect to weak and strong trapping sites that could serve as hydrogen sinks in Al materials. It is shown that it is important to elucidate the surface microstructure of the Al alloy foils at the submicrometer scale because rapidly solidified microstructural features affect hydrogen trapping at nanostructured defects. We discuss the profound influence of solute atoms on hydrogen−lattice defect interactions in the alloys. with emphasis on role of vacancies in hydrogen evolution; both rapidly solidified pure Al and conventionally processed aluminum samples are considered.

Study of 2D MXene Cr{sub 2}C material for hydrogen storage using density functional theory

Energy Technology Data Exchange (ETDEWEB)

Yadav, A. [Department of Physics and National Centre for Nanosciences & Nanotechnology, University of Mumbai, Vidyanagari, Santacruz (E), Mumbai 400 098 (India); Dashora, Alpa, E-mail: dashoralpa@gmail.com [UM-DAE Centre for Excellence in Basic Sciences, Vidyanagari, Santacruz (E), Mumbai 400 098 (India); Patel, N. [Department of Physics and National Centre for Nanosciences & Nanotechnology, University of Mumbai, Vidyanagari, Santacruz (E), Mumbai 400 098 (India); Dipartimento di Fisica, Università degli Studi di Trento, I-38123 Povo, Trento (Italy); Miotello, A. [Dipartimento di Fisica, Università degli Studi di Trento, I-38123 Povo, Trento (Italy); Press, M.; Kothari, D.C. [Department of Physics and National Centre for Nanosciences & Nanotechnology, University of Mumbai, Vidyanagari, Santacruz (E), Mumbai 400 098 (India)

2016-12-15

Highlights: • First-principles studies showed that Cr{sub 2}C MXene can store 7.6 wt.% of H{sub 2}. • 6.4 wt.% H{sub 2} can be reversibly stored at ambient temperature. • Charge transfer between H and Cr is responsible for the reversible H{sub 2} adsorption. • H-atom on hollow site between three Cr atoms is the most stable site. - Abstract: Hydrogen storage capacity of 2D MXene Cr{sub 2}C has been studied using density functional theory. Possibility to adsorb H{sub 2} molecule on Cr{sub 2}C surface at various sites has been studied. Among the studied adsorption sites on Cr{sub 2}C surface, few sites were found suitable for chemisorption and physisorption of H{sub 2} molecules. Few of the studied sites are also found to be suitable for Kubas-type interaction, which is useful for reversible hydrogen storage at ambient conditions. Electronic structure calculations and charge transfer analysis have been done to understand the interactions of adsorbed hydrogen with the Cr{sub 2}C layer. It has been found that the total hydrogen storage capacity of Cr{sub 2}C is 7.6 wt.% in which 1.2 wt.% of H is due to the chemisorption, 3.2 wt.% is bonded with Kubas-interaction and remaining 3.2 wt.% is bonded through weak electrostatic interactions (with binding energy of 0.26 eV/H{sub 2} and charge transfer of 0.09 e{sup −} to H atom from Cr atom). Thus the reversible hydrogen storage capacity at ambient conditions (controlled by hydrogen bonded with energies ranging from 0.1 to 0.4 eV/H{sub 2}, in the present case through Kubas and weak electrostatic interactions) is 6.4 wt.% which is greater than the 2017 DoE recommended target value of 5.5 wt.%.

Hydrogen energy

International Nuclear Information System (INIS)

2005-03-01

This book consists of seven chapters, which deals with hydrogen energy with discover and using of hydrogen, Korean plan for hydrogen economy and background, manufacturing technique on hydrogen like classification and hydrogen manufacture by water splitting, hydrogen storage technique with need and method, hydrogen using technique like fuel cell, hydrogen engine, international trend on involving hydrogen economy, technical current for infrastructure such as hydrogen station and price, regulation, standard, prospect and education for hydrogen safety and system. It has an appendix on related organization with hydrogen and fuel cell.

Lightweight cryptography for constrained devices

DEFF Research Database (Denmark)

Alippi, Cesare; Bogdanov, Andrey; Regazzoni, Francesco

2014-01-01

Lightweight cryptography is a rapidly evolving research field that responds to the request for security in resource constrained devices. This need arises from crucial pervasive IT applications, such as those based on RFID tags where cost and energy constraints drastically limit the solution...... complexity, with the consequence that traditional cryptography solutions become too costly to be implemented. In this paper, we survey design strategies and techniques suitable for implementing security primitives in constrained devices....

Hydrogen gas getters: Susceptibility to poisoning

International Nuclear Information System (INIS)

Mroz, E.J.; Dye, R.C.; Duke, J.R.; Weinrach, J.

1998-01-01

About 40% (∼9,000) of the ∼23,000 transuranic (TRU) waste drums at Los Alamos National Laboratory (LANL) are presently unshippable because conservative calculations suggest that the hydrogen concentration may exceed the lower explosive limit for hydrogen. This situation extends across nearly all DOE sites holding and generating TRU waste. The incorporation of a hydrogen getter such as DEB into the waste drums (or the TRUPACT II shipping containers) could substantially mitigate the explosion risk. The result would be to increase the number of drums that qualify for transportation to the Waste Isolation Pilot Plant (WIPP) without having to resort to expensive re-packaging or waste treatment technologies. However, before this approach can be implemented, key technical questions must be answered. Foremost among these is the question of whether the presence of other chemical vapors and gases in the drum might poison the catalytic reaction between hydrogen and DEB. This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The objective of this project was to obtain fundamental information on the chemical mechanism of the catalytic reaction of hydrogen with one commonly used hydrogen getter, DEB. Experiments with these materials showed that the method of exposure affects the nature of the reaction products. The results of this work contributed to the development of a mechanistic model of the reaction

Rupture mechanics of metallic alloys for hydrogen transport

International Nuclear Information System (INIS)

Moro, I.; Briottet, L.; Lemoine, P.; Andrieu, E.; Blanc, C.

2007-01-01

With the aim to establish a cheap hydrogen distribution system, the transport by pipelines is a solution particularly interesting. Among the high limit of elasticity steels, the X80 has been chosen for hydrogen transport. Its chemical composition and microstructure are given. Important microstructural changes have been revealed in the sheet thickness: the microstructure is thinner and richer in perlite in surface than in bulk. In parallel to this microstructural evolution, a microhardness gradient has been observed: the material microhardness is stronger in surface than in bulk of the sheet. The use of this material for hydrogen transport requires to study its resistance to hydrogen embrittlement. The main aim of this work is to develop an easy rupture mechanics test allowing to qualify the studied material in a gaseous hydrogen environment, to determine the sensitivity of the studied material to the hydrogen embrittlement and to better understand the mechanisms of the hydrogen embrittlement for ferritic materials. Two experimental tests have been used for: the first one is a traction machine coupled to an autoclave; the second one allows to carry out disk rupture tests. The toughness of the material in a gaseous hydrogen environment has thus been determined. The resistance of the material to hydrogen embrittlement has been characterized and by simulation, it has been possible to identify the areas with a strong concentration in hydrogen. The second aim of this work is to study the influence of the steel microstructure on the hydrogen position in the material and on the resistance of the material to the hydrogen embrittlement. The preferential trapping sites on the material not mechanically loaded have at first been identified, as well as the hydrogen position on the different phases and at the ferrite/cementite interface. The interaction between the mechanical loads, the position and the trapping of the hydrogen have been studied then. At last, has been

Progress in hydrogen fueled busses

International Nuclear Information System (INIS)

Scott, P.B.; Mazaika, D.M.; Tyler, T.

2004-01-01

'Full text:' The Thor/ISE fuel cell bus has been in demonstration and revenue service during 2002-2003 at sites including SunLine Transit, Chula Vista Transit, Los Angeles County Metropolitan Transit Authority, and AC Transit in Oakland. By taking advantage of ISE's advanced hybrid-electric drive technology, this 30-foot bus operates with a much smaller fuel cell than those used in other buses of this class. Further, stress on the fuel cell is diminished. Based on the exceptional performance of this prototype bus, the transit agencies listed above have concluded that hybrid electric hydrogen fueled buses are attractive. Two types of hydrogen fueled hybrid electric buses will be described: - fuel cell powered, and - HICE (Hydrogen Internal Combustion Engine) This progress report will include: 1. Experience with the Thor/ISE fuel cell bus, including results from revenue service at two transit locations, 2. Design and fabrication status of the advanced fuel cell buses being built for AC Transit and SunLine Transit, 3. Design and fabrication status of the prototype HHICE (Hybrid electric Hydrogen fueled Internal Combustion Engine) bus that uses a Ford hydrogen burning engine, mated to a generator, rather than a fuel cell. Other than the engine, the drive train in the HHICE bus is nearly identical to that of a fuel cell hybrid-electric bus. Canadian participation in the HHICE bus is extensive, it is a New Flyer platform and will be winter tested in Winnipeg. (author)

Design of a hydrogen fueling station for Vancouver, BC

International Nuclear Information System (INIS)

Dikeos, J.; Haas, J.; Maddaloni, J.; Owen, T.; Smolak, T.; Songprakorp, R.; Sodouri, P.; St Germain, L.; Tura, A.; Rowe, A.

2004-01-01

A public hydrogen refueling station has been designed to service a minimum daily capacity of 50 light-duty hydrogen fuel cell vehicles, each requiring 3 kg of compressed gaseous hydrogen at 5000 psi. A peak hourly fueling rate of 20 kg, or slightly less than 7 cars, can be accommodated. The station is designed around bulk liquid hydrogen storage, and energy efficient liquid compression. On-site storage with centralized production allows for great flexibility in the design and the simple fueling process results in fewer potential failure modes. High customer demand can easily be accommodated due to a four minute filling time, made possible by a low temperature hydrogen filling system. The overall well to wheel pathway of this fueling process generates up to 95% less CO 2 and requires up to 42% less energy than gasoline. The proposed design requires a low capital investment, and uses components easily available from a proven supplier base. An economic analysis shows that the delivered hydrogen cost is between $0.11/mile and $0.18/mile, based on a ten year discounted cash flow analysis. (author)

Hydrogen desorption from mechanically milled carbon micro coils hydrogenated at high temperature

International Nuclear Information System (INIS)

Yoshio Furuya; Shuichi Izumi; Seiji Motojima; Yukio Hishikawa

2005-01-01

as the maximum one of the uptake of hydrogen in the milled CMC samples. The desorption peak at about 600 C seemed to have a tendency to saturate in a value independent on the hydrogen pressure. These facts will suggest that the milling has contributed to generate new absorbing sites of hydrogen. About 3.0 and 4.9 eV were estimated as the activation energy of desorption for each peak at about 600 C and 900 C, respectively. The former value will be in connection with existence of a meta-stable state of C-H absorbing and the latter coincides with the bonding energy of C-H (4.2 eV). (authors)

Hydrogen storage in Chabazite zeolite frameworks.

Science.gov (United States)

Regli, Laura; Zecchina, Adriano; Vitillo, Jenny G; Cocina, Donato; Spoto, Giuseppe; Lamberti, Carlo; Lillerud, Karl P; Olsbye, Unni; Bordiga, Silvia

2005-09-07

We have recently highlighted that H-SSZ-13, a highly siliceous zeolite (Si/Al = 11.6) with a chabazitic framework, is the most efficient zeolitic material for hydrogen storage [A. Zecchina, S. Bordiga, J. G. Vitillo, G. Ricchiardi, C. Lamberti, G. Spoto, M. Bjørgen and K. P. Lillerud, J. Am. Chem. Soc., 2005, 127, 6361]. The aim of this new study is thus to clarify both the role played by the acidic strength and by the density of the polarizing centers hosted in the same framework topology in the increase of the adsorptive capabilities of the chabazitic materials towards H2. To achieve this goal, the volumetric experiments of H2 uptake (performed at 77 K) and the transmission IR experiment of H2 adsorption at 15 K have been performed on H-SSZ-13, H-SAPO-34 (the isostructural silico-aluminophosphate material with the same Brønsted site density) and H-CHA (the standard chabazite zeolite: Si/Al = 2.1) materials. We have found that a H2 uptake improvement has been obtained by increasing the acidic strength of the Brønsted sites (moving from H-SAPO-34 to H-SSZ-13). Conversely, the important increase of the Brønsted sites density (moving from H-SSZ-13 to H-CHA) has played a negative role. This unexpected behavior has been explained as follows. The additional Brønsted sites are in mutual interaction via H-bonds inside the small cages of the chabazitic framework and for most of them the energetic cost needed to displace the adjacent OH ligand is higher than the adsorption enthalpy of the OH...H2 adduct. From our work it can be concluded that proton exchanged chabazitic frameworks represent, among zeolites, the most efficient materials for hydrogen storage. We have shown that a proper balance between available space (volume accessible to hydrogen), high contact surface, and specific interaction with strong and isolated polarizing centers are the necessary characteristics requested to design better materials for molecular H2 storage.

Recombination efficiency of molecular hydrogen on interstellar grains - II: A numerical study

International Nuclear Information System (INIS)

Chakrabarti, S.K.; Ankan, Das; Kinsuk, Acharyya; Sonali, Chakrabarti

2006-05-01

Knowledge of the recombination time on the grain surfaces has been a major obstacle in deciding the production rate of molecular hydrogen and other molecules in the interstellar medium. We present a numerical study to compute this time for molecular hydrogen for various cloud and grain parameters. We also find the time dependence, particularly when a grain is freshly injected into the system. Apart from the fact that the recombination times seem to be functions of the grain parameters such as the activation barrier energy, temperature etc., our result also shows the dependence on the number of sites in the grain S and the effective accretion rate per site a s of atomic hydrogen. To put simply the average time that a pair of atomic hydrogens will take to produce one molecular hydrogen depends on how heavily the grain is already populated by atomic and molecular hydrogens and how fast the hopping and desorption times are. We show that if we write the average recombination time as T r ∼ S α /A H , where, A H is the hopping rate, then α could be much greater than 1 for all astrophysically relevant accretion rates. Thus the average formation rate of H 2 is also dependent on the grain parameters, temperature and the accretion rate. We believe that our results will affect the overall rate of the formation of complex molecules such as methanol which requires successive hydrogenation on the grain surfaces in the interstellar medium. (author)

Controlled Hydrogen Fleet and Infrastructure Demonstration Project

Energy Technology Data Exchange (ETDEWEB)

Dr. Scott Staley

2010-03-31

the fuel provider, while viability of the vehicle requires an expected level of cost, comfort, safety and operation, especially driving range, that consumers require. This presents a classic 'chicken and egg' problem, which Ford believes can be solved with thoughtful implementation plans. The eighteen Ford Focus FCV vehicles that were operated for this demonstration project provided the desired real world experience. Some things worked better than expected. Most notable was the robustness and life of the fuel cell. This is thought to be the result of the full hybrid configuration of the drive system where the battery helps to overcome the performance reduction associated with time related fuel cell degradation. In addition, customer satisfaction surveys indicated that people like the cars and the concept and operated them with little hesitation. Although the demonstrated range of the cars was near 200 miles, operators felt constrained because of the lack of a number of conveniently located fueling stations. Overcoming this major concern requires overcoming a key roadblock, fuel storage, in a manner that permits sufficient quantity of fuel without sacrificing passenger or cargo capability. Fueling infrastructure, on the other hand, has been problematic. Only three of a planned seven stations were opened. The difficulty in obtaining public approval and local government support for hydrogen fuel, based largely on the fear of hydrogen that grew from past disasters and atomic weaponry, has inhibited progress and presents a major roadblock to implementation. In addition the cost of hydrogen production, in any of the methodologies used in this program, does not show a rapid reduction to commercially viable rates. On the positive side of this issue was the demonstrated safety of the fueling station, equipment and process. In the Ford program, there were no reported safety incidents.

Final Technical Report: Hydrogen Energy in Engineering Education (H2E3)

Energy Technology Data Exchange (ETDEWEB)

Lehman, Peter A.; Cashman, Eileen; Lipman, Timothy; Engel, Richard A.

2011-09-15

Schatz Energy Research Center's Hydrogen Energy in Engineering Education curriculum development project delivered hydrogen energy and fuel cell learning experiences to over 1,000 undergraduate engineering students at five California universities, provided follow-on internships for students at a fuel cell company; and developed commercializable hydrogen teaching tools including a fuel cell test station and a fuel cell/electrolyzer experiment kit. Monitoring and evaluation tracked student learning and faculty and student opinions of the curriculum, showing that use of the curriculum did advance student comprehension of hydrogen fundamentals. The project web site (hydrogencurriculum.org) provides more information.

Role of hydrogen bonds in the reaction mechanism of chalcone isomerase.

Science.gov (United States)

Jez, Joseph M; Bowman, Marianne E; Noel, Joseph P

2002-04-23

In flavonoid, isoflavonoid, and anthocyanin biosynthesis, chalcone isomerase (CHI) catalyzes the intramolecular cyclization of chalcones into (S)-flavanones with a second-order rate constant that approaches the diffusion-controlled limit. The three-dimensional structures of alfalfa CHI complexed with different flavanones indicate that two sets of hydrogen bonds may possess critical roles in catalysis. The first set of interactions includes two conserved amino acids (Thr48 and Tyr106) that mediate a hydrogen bond network with two active site water molecules. The second set of hydrogen bonds occurs between the flavanone 7-hydroxyl group and two active site residues (Asn113 and Thr190). Comparison of the steady-state kinetic parameters of wild-type and mutant CHIs demonstrates that efficient cyclization of various chalcones into their respective flavanones requires both sets of contacts. For example, the T48A, T48S, Y106F, N113A, and T190A mutants exhibit 1550-, 3-, 30-, 7-, and 6-fold reductions in k(cat) and 2-3-fold changes in K(m) with 4,2',4'-trihydroxychalcone as a substrate. Kinetic comparisons of the pH-dependence of the reactions catalyzed by wild-type and mutant enzymes indicate that the active site hydrogen bonds contributed by these four residues do not significantly alter the pK(a) of the intramolecular cyclization reaction. Determinations of solvent kinetic isotope and solvent viscosity effects for wild-type and mutant enzymes reveal a change from a diffusion-controlled reaction to one limited by chemistry in the T48A and Y106F mutants. The X-ray crystal structures of the T48A and Y106F mutants support the assertion that the observed kinetic effects result from the loss of key hydrogen bonds at the CHI active site. Our results are consistent with a reaction mechanism for CHI in which Thr48 polarizes the ketone of the substrate and Tyr106 stabilizes a key catalytic water molecule. Hydrogen bonds contributed by Asn113 and Thr190 provide additional

Interpretation of Flow Logs from Nevada Test Site Boreholes to Estimate Hydraulic Conductivity Using Numerical Simulations Constrained by Single-Well Aquifer Tests

Science.gov (United States)

Garcia, C. Amanda; Halford, Keith J.; Laczniak, Randell J.

2010-01-01

Hydraulic conductivities of volcanic and carbonate lithologic units at the Nevada Test Site were estimated from flow logs and aquifer-test data. Borehole flow and drawdown were integrated and interpreted using a radial, axisymmetric flow model, AnalyzeHOLE. This integrated approach is used because complex well completions and heterogeneous aquifers and confining units produce vertical flow in the annular space and aquifers adjacent to the wellbore. AnalyzeHOLE simulates vertical flow, in addition to horizontal flow, which accounts for converging flow toward screen ends and diverging flow toward transmissive intervals. Simulated aquifers and confining units uniformly are subdivided by depth into intervals in which the hydraulic conductivity is estimated with the Parameter ESTimation (PEST) software. Between 50 and 150 hydraulic-conductivity parameters were estimated by minimizing weighted differences between simulated and measured flow and drawdown. Transmissivity estimates from single-well or multiple-well aquifer tests were used to constrain estimates of hydraulic conductivity. The distribution of hydraulic conductivity within each lithology had a minimum variance because estimates were constrained with Tikhonov regularization. AnalyzeHOLE simulated hydraulic-conductivity estimates for lithologic units across screened and cased intervals are as much as 100 times less than those estimated using proportional flow-log analyses applied across screened intervals only. Smaller estimates of hydraulic conductivity for individual lithologic units are simulated because sections of the unit behind cased intervals of the wellbore are not assumed to be impermeable, and therefore, can contribute flow to the wellbore. Simulated hydraulic-conductivity estimates vary by more than three orders of magnitude across a lithologic unit, indicating a high degree of heterogeneity in volcanic and carbonate-rock units. The higher water transmitting potential of carbonate-rock units relative

Interpretation of Flow Logs from Nevada Test Site Boreholes to Estimate Hydraulic conductivity Using Numerical Simulations Constrained by Single-Well Aquifer Tests

Energy Technology Data Exchange (ETDEWEB)

Garcia, C. Amanda; Halford, Keith J.; Laczniak, Randell J.

2010-02-12

Hydraulic conductivities of volcanic and carbonate lithologic units at the Nevada Test Site were estimated from flow logs and aquifer-test data. Borehole flow and drawdown were integrated and interpreted using a radial, axisymmetric flow model, AnalyzeHOLE. This integrated approach is used because complex well completions and heterogeneous aquifers and confining units produce vertical flow in the annular space and aquifers adjacent to the wellbore. AnalyzeHOLE simulates vertical flow, in addition to horizontal flow, which accounts for converging flow toward screen ends and diverging flow toward transmissive intervals. Simulated aquifers and confining units uniformly are subdivided by depth into intervals in which the hydraulic conductivity is estimated with the Parameter ESTimation (PEST) software. Between 50 and 150 hydraulic-conductivity parameters were estimated by minimizing weighted differences between simulated and measured flow and drawdown. Transmissivity estimates from single-well or multiple-well aquifer tests were used to constrain estimates of hydraulic conductivity. The distribution of hydraulic conductivity within each lithology had a minimum variance because estimates were constrained with Tikhonov regularization. AnalyzeHOLE simulated hydraulic-conductivity estimates for lithologic units across screened and cased intervals are as much as 100 times less than those estimated using proportional flow-log analyses applied across screened intervals only. Smaller estimates of hydraulic conductivity for individual lithologic units are simulated because sections of the unit behind cased intervals of the wellbore are not assumed to be impermeable, and therefore, can contribute flow to the wellbore. Simulated hydraulic-conductivity estimates vary by more than three orders of magnitude across a lithologic unit, indicating a high degree of heterogeneity in volcanic and carbonate-rock units. The higher water transmitting potential of carbonate-rock units relative

Insights into Wilson's Warbler migration from analyses of hydrogen stable-isotope ratios

Science.gov (United States)

Jeffrey F. Kelly; Viorel Atudorei; Zachary D. Sharp; Deborah M. Finch

2002-01-01

Our ability to link the breeding locations of individual passerines to migration stopover sites and wintering locations is limited. Stable isotopes of hydrogen contained in bird feathers have recently shown potential in this regard. We measured hydrogen stable-isotope ratios (deltaD) of feathers from breeding, migrating, and wintering Wilson's Warblers. Analyses...

Microbial decomposers not constrained by climate history along a Mediterranean climate gradient in southern California.

Science.gov (United States)

Baker, Nameer R; Khalili, Banafshe; Martiny, Jennifer B H; Allison, Steven D

2018-06-01

Microbial decomposers mediate the return of CO 2 to the atmosphere by producing extracellular enzymes to degrade complex plant polymers, making plant carbon available for metabolism. Determining if and how these decomposer communities are constrained in their ability to degrade plant litter is necessary for predicting how carbon cycling will be affected by future climate change. We analyzed mass loss, litter chemistry, microbial biomass, extracellular enzyme activities, and enzyme temperature sensitivities in grassland litter transplanted along a Mediterranean climate gradient in southern California. Microbial community composition was manipulated by caging litter within bags made of nylon membrane that prevent microbial immigration. To test whether grassland microbes were constrained by climate history, half of the bags were inoculated with local microbial communities native to each gradient site. We determined that temperature and precipitation likely interact to limit microbial decomposition in the extreme sites along our gradient. Despite their unique climate history, grassland microbial communities were not restricted in their ability to decompose litter under different climate conditions across the gradient, although microbial communities across our gradient may be restricted in their ability to degrade different types of litter. We did find some evidence that local microbial communities were optimized based on climate, but local microbial taxa that proliferated after inoculation into litterbags did not enhance litter decomposition. Our results suggest that microbial community composition does not constrain C-cycling rates under climate change in our system, but optimization to particular resource environments may act as more general constraints on microbial communities. © 2018 by the Ecological Society of America.

Hydrogen production by ethanol steam reforming over co-hydrotalcites having basic sites

Energy Technology Data Exchange (ETDEWEB)

Contreras, J.L.; Salmones, J.; Garcia, L.A.; Ponce, A.; Zeifert, B.; Fuentes, G.A. [Univ. Autonoma Metropolitana-Azcapotzalco, Mexico City (Mexico); Contreras, J.L.; Salmones, J.; Garcia, L.A.; Ponce, A.; Zeifert, B.; Fuentes, G.A. [Inst. Politecnico Nacional, Mexico City (Mexico); Contreras, J.L.; Salmones, J.; Garcia, L.A.; Ponce, A.; Zeifert, B.; Fuentes, G.A. [Univ. Autonoma Metropolitana-Iztapalapa, Mexico City (Mexico)

2008-04-15

The catalytic steam reforming process can be used to produce hydrogen from ethanol for use in fuel cells. In comparison to methanol or gasoline, ethanol offers many advantages, notably, it is a renewable resource and neutral with respect to emissions of carbon dioxide (CO{sub 2}); it is less toxic; it can be readily stored without handling risk; and it can be obtained in large quantities from biomass. The reaction of ethanol with steam is strongly endothermic and can form undesirable products during the reaction. This article presented a study that combined, for the first time, the catalytic properties of cobalt (Co) with a new family of supports that are the hydrotalcites of high surface area and with basic sites. Co/Hydrotalcite catalysts were prepared, characterized and evaluated during the steam reforming of ethanol from 500 to 650 degrees Celsius. The article discussed the experiment, including the preparation of catalysts; characterization of solids; and catalytic evaluation. Scanning electron microscopy and x-ray diffraction studies were also described. Results were described in terms of area and pore volume distribution; thermogravimetric analysis and differential thermal analysis; temperature-programmed desorption (TPD) of CO{sub 2}; scanning electron microscopy; x-ray diffraction; the crystalline nature of cobalt; and ethanol steam-reforming reaction. It was concluded that the Co concentration was enriched on the hydrotalcite surface. In addition, a direct relationship between the Co concentration and the total basicity was found. A direct relationship between basicity and the conversion was also found. 27 refs., 3 tabs., 12 figs.

The ab initio study of the catalytic hydrogenation of the oxirene

Directory of Open Access Journals (Sweden)

J.B. Mensah

2008-04-01

Full Text Available The oxirene is an unsaturated heterocyclic molecule with one oxygen atom and two carbon atoms. Its hydrogenation has been performed on two catalytic site based on molybdenum disulfide (MoS2 and tungsten disulfide (WS2 of MoS3H3+ and WS3H3+ type, respectively. The calculations were carried out using the SCF and MP2 methods and B3LYP functional calculations. The results obtained showed that the hydrogenation of the oxirene is possible on these two kinds of catalytic sites on the one hand, and the reaction product is the acetaldehyde molecule, on the other hand. The reaction process study that led to the results showed that the catalytic hydrogenation of the oxirene is a dissociative process. On the basis of the variation of some parameters during the process, a mechanism of the reaction has been proposed.

First-principles study of hydrogen diffusion in transition metal Rhodium

International Nuclear Information System (INIS)

Bao, Wulijibilige; Cui, Xin; Wang, Zhi-Ping

2015-01-01

In this study, the diffuse pattern and path of hydrogen in transition metal rhodium are investigated by the first-principles calculations. Density functional theory is used to calculate the system energies of hydrogen atom occupying different positions in rhodium crystal lattice. The results indicate that the most stable position of hydrogen atom in rhodium crystal lattice locates at the octahedral interstice, and the tetrahedral interstice is the second stable site. The activation barrier energy for the diffusion of atomic hydrogen in transition metal rhodium is quantified by determining the most favorable path, i.e., the minimum-energy pathway for diffusion, that is the indirect octahedral-tetrahedral-octahedral (O-T-O) pathway, and the activation energy is 0.8345eV

In Situ Measurement of Local Hydrogen Production Rate by Bubble-Evolved Recording

Directory of Open Access Journals (Sweden)

Xiaowei Hu

2013-01-01

Full Text Available Hydrogen visibly bubbles during photocatalytic water splitting under illumination with above-bandgap radiation, which provides a direct measurement of local gas-evolving reaction rate. In this paper, optical microscopy of superfield depth was used for recording the hydrogen bubble growth on Cd0.5Zn0.5S photocatalyst in reaction liquid and illuminated with purple light. By analyzing change of hydrogen bubble size as a function of time, we understood that hydrogen bubble growth experienced two periods, which were inertia effect dominated period and diffusion effect dominated period, respectively. The tendency of hydrogen bubble growth was similar to that of the gas bubble in boiling, while the difference in bubble diameter and growth time magnitude was great. Meanwhile, we obtained the local hydrogen production rate on photocatalyst active site by measuring hydrogen bubble growth variation characteristics. This method makes it possible to confirm local actual hydrogen evolution rate quantitatively during photocatalytic water splitting.

Hydrogen permeation through sol-gel-coated iron during galvanostatic charging

International Nuclear Information System (INIS)

Zakorchemna, I.; Carmona, N.; Zakroczymski, T.

2008-01-01

One-layer sol-gel silica-zirconia and two-layer silica-zirconia and zirconia coatings were deposited on one side of iron membranes by spin-coating, densified in air and annealed up to 800 deg. C in vacuum. Hydrogen permeation through the membranes, coated and uncoated, polarised cathodically under galvanostatic control in 0.1 M NaOH solution was studied using the electrochemical permeation technique. During the initial period, the effect of the sol-gel coatings was insignificant. However, the coatings quite efficiently prevented the iron surface become more active to hydrogen entry during a long-lasting cathodic polarisation. In addition, the electrochemical-corrosion behaviour of the coated iron and the effect of the sol-gel coatings on the effective diffusivity of hydrogen in the coated membranes were studied. On the basis of the polarisation curves and the hydrogen permeation data it was proved that the sol-gel coatings blocked the iron surface for the hydrogen evolution reaction and, consequently, for the hydrogen entry into iron. The effective coating coverage was determined by comparison of the hydrogen fluxes permeating the coated and uncoated membranes. Finally the real concentration of hydrogen beneath the uncoated iron sites and the amount of hydrogen stored in a membrane were evaluated

Measurement of dissolved hydrogen and hydrogen gas transfer in a hydrogen-producing reactor

Energy Technology Data Exchange (ETDEWEB)

Shizas, I.; Bagley, D.M. [Toronto Univ., ON (Canada). Dept. of Civil Engineering

2004-07-01

This paper presents a simple method to measure dissolved hydrogen concentrations in the laboratory using standard equipment and a series of hydrogen gas transfer tests. The method was validated by measuring hydrogen gas transfer parameters for an anaerobic reactor system that was purged with 10 per cent carbon dioxide and 90 per cent nitrogen using a coarse bubble diffuser stone. Liquid samples from the reactor were injected into vials and hydrogen was allowed to partition between the liquid and gaseous phases. The concentration of dissolved hydrogen was determined by comparing the headspace injections onto a gas chromatograph and a standard curve. The detection limit was 1.0 x 10{sup -5} mol/L of dissolved hydrogen. The gas transfer rate for hydrogen in basal medium and anaerobic digester sludge was used to validate the method. Results were compared with gas transfer models. In addition to monitoring dissolved hydrogen in reactor systems, this method can help improve hydrogen production potential. 1 ref., 4 figs.

FINAL REPORT: Room Temperature Hydrogen Storage in Nano-Confined Liquids

Energy Technology Data Exchange (ETDEWEB)

VAJO, JOHN

2014-06-12

experiments. Overall, the combined experimental measurements and simulations indicate that hydrogen storage based on enhanced solubility in nano-confined liquids is unlikely to meet the storage densities required for practical use. Only low gravimetric capacities of < 0.5 wt% were achieved. More importantly, solvent filled scaffolds had lower volumetric capacities than corresponding empty scaffolds. Nevertheless, several of the composites measured did show significant (>~ 5x) enhanced hydrogen solubility relative to bulk solvent solubility, when the hydrogen capacity was attributed only to dissolution in the confined solvent. However, when the hydrogen capacity was compared to an empty scaffold that is known to store hydrogen by surface adsorption on the scaffold walls, including the solvent always reduced the hydrogen capacity. For the best composites, this reduction relative to an empty scaffold was ~30%; for the worst it was ~90%. The highest capacities were obtained with the largest solvent molecules and with scaffolds containing 3- dimensionally confined pore geometries. The simulations suggested that the capacity of the composites originated from hydrogen adsorption on the scaffold pore walls at sites not occupied by solvent molecules. Although liquid solvent filled the pores, not all of the adsorption sites on the pore walls were occupied due to restricted motion of the solvent molecules within the confined pore space.

Jets in Hydrogen-poor Superluminous Supernovae: Constraints from a Comprehensive Analysis of Radio Observations

Science.gov (United States)

Coppejans, D. L.; Margutti, R.; Guidorzi, C.; Chomiuk, L.; Alexander, K. D.; Berger, E.; Bietenholz, M. F.; Blanchard, P. K.; Challis, P.; Chornock, R.; Drout, M.; Fong, W.; MacFadyen, A.; Migliori, G.; Milisavljevic, D.; Nicholl, M.; Parrent, J. T.; Terreran, G.; Zauderer, B. A.

2018-03-01

The energy source powering the extreme optical luminosity of hydrogen-stripped superluminous supernovae (SLSNe-I) is not known, but recent studies have highlighted the case for a central engine. Radio and/or X-ray observations are best placed to track the fastest ejecta and probe the presence of outflows from a central engine. We compile all the published radio observations of SLSNe-I to date and present three new observations of two new SLSNe-I. None were detected. Through modeling the radio emission, we constrain the subparsec environments and possible outflows in SLSNe-I. In this sample, we rule out on-axis collimated relativistic jets of the kind detected in gamma-ray bursts (GRBs). We constrain off-axis jets with opening angles of 5° (30°) to energies of {E}{{k}}values {ε }e=0.1 and {ε }B=0.01. The deepest limits rule out emission of the kind seen in faint uncollimated GRBs (with the exception of GRB 060218) and from relativistic SNe. Finally, for the closest SLSN-I, SN 2017egm, we constrain the energy of an uncollimated nonrelativistic outflow like those observed in normal SNe to {E}{{k}}≲ {10}48 erg.

Minimal constrained supergravity

Energy Technology Data Exchange (ETDEWEB)

Cribiori, N. [Dipartimento di Fisica e Astronomia “Galileo Galilei”, Università di Padova, Via Marzolo 8, 35131 Padova (Italy); INFN, Sezione di Padova, Via Marzolo 8, 35131 Padova (Italy); Dall' Agata, G., E-mail: dallagat@pd.infn.it [Dipartimento di Fisica e Astronomia “Galileo Galilei”, Università di Padova, Via Marzolo 8, 35131 Padova (Italy); INFN, Sezione di Padova, Via Marzolo 8, 35131 Padova (Italy); Farakos, F. [Dipartimento di Fisica e Astronomia “Galileo Galilei”, Università di Padova, Via Marzolo 8, 35131 Padova (Italy); INFN, Sezione di Padova, Via Marzolo 8, 35131 Padova (Italy); Porrati, M. [Center for Cosmology and Particle Physics, Department of Physics, New York University, 4 Washington Place, New York, NY 10003 (United States)

2017-01-10

We describe minimal supergravity models where supersymmetry is non-linearly realized via constrained superfields. We show that the resulting actions differ from the so called “de Sitter” supergravities because we consider constraints eliminating directly the auxiliary fields of the gravity multiplet.

Minimal constrained supergravity

International Nuclear Information System (INIS)

Cribiori, N.; Dall'Agata, G.; Farakos, F.; Porrati, M.

2017-01-01

We describe minimal supergravity models where supersymmetry is non-linearly realized via constrained superfields. We show that the resulting actions differ from the so called “de Sitter” supergravities because we consider constraints eliminating directly the auxiliary fields of the gravity multiplet.

Microstructure and hydrogen bonding in water-acetonitrile mixtures.

Science.gov (United States)

Mountain, Raymond D

2010-12-16

The connection of hydrogen bonding between water and acetonitrile in determining the microheterogeneity of the liquid mixture is examined using NPT molecular dynamics simulations. Mixtures for six, rigid, three-site models for acetonitrile and one water model (SPC/E) were simulated to determine the amount of water-acetonitrile hydrogen bonding. Only one of the six acetonitrile models (TraPPE-UA) was able to reproduce both the liquid density and the experimental estimates of hydrogen bonding derived from Raman scattering of the CN stretch band or from NMR quadrupole relaxation measurements. A simple modification of the acetonitrile model parameters for the models that provided poor estimates produced hydrogen-bonding results consistent with experiments for two of the models. Of these, only one of the modified models also accurately determined the density of the mixtures. The self-diffusion coefficient of liquid acetonitrile provided a final winnowing of the modified model and the successful, unmodified model. The unmodified model is provisionally recommended for simulations of water-acetonitrile mixtures.

Chance-constrained multi-objective optimization of groundwater remediation design at DNAPLs-contaminated sites using a multi-algorithm genetically adaptive method

Science.gov (United States)

Ouyang, Qi; Lu, Wenxi; Hou, Zeyu; Zhang, Yu; Li, Shuai; Luo, Jiannan

2017-05-01

In this paper, a multi-algorithm genetically adaptive multi-objective (AMALGAM) method is proposed as a multi-objective optimization solver. It was implemented in the multi-objective optimization of a groundwater remediation design at sites contaminated by dense non-aqueous phase liquids. In this study, there were two objectives: minimization of the total remediation cost, and minimization of the remediation time. A non-dominated sorting genetic algorithm II (NSGA-II) was adopted to compare with the proposed method. For efficiency, the time-consuming surfactant-enhanced aquifer remediation simulation model was replaced by a surrogate model constructed by a multi-gene genetic programming (MGGP) technique. Similarly, two other surrogate modeling methods-support vector regression (SVR) and Kriging (KRG)-were employed to make comparisons with MGGP. In addition, the surrogate-modeling uncertainty was incorporated in the optimization model by chance-constrained programming (CCP). The results showed that, for the problem considered in this study, (1) the solutions obtained by AMALGAM incurred less remediation cost and required less time than those of NSGA-II, indicating that AMALGAM outperformed NSGA-II. It was additionally shown that (2) the MGGP surrogate model was more accurate than SVR and KRG; and (3) the remediation cost and time increased with the confidence level, which can enable decision makers to make a suitable choice by considering the given budget, remediation time, and reliability.

Constrained optimization via simulation models for new product innovation

Science.gov (United States)

Pujowidianto, Nugroho A.

2017-11-01

We consider the problem of constrained optimization where the decision makers aim to optimize the primary performance measure while constraining the secondary performance measures. This paper provides a brief overview of stochastically constrained optimization via discrete event simulation. Most review papers tend to be methodology-based. This review attempts to be problem-based as decision makers may have already decided on the problem formulation. We consider constrained optimization models as there are usually constraints on secondary performance measures as trade-off in new product development. It starts by laying out different possible methods and the reasons using constrained optimization via simulation models. It is then followed by the review of different simulation optimization approach to address constrained optimization depending on the number of decision variables, the type of constraints, and the risk preferences of the decision makers in handling uncertainties.

Rupture mechanics of metallic alloys for hydrogen transport; Mecanique de la rupture des alliages metalliques pour le transport de l'hydrogene

Energy Technology Data Exchange (ETDEWEB)

Moro, I.; Briottet, L.; Lemoine, P. [CEA Grenoble (DRT/LITEN/DTH/LEV), 38 (France); Andrieu, E.; Blanc, C. [Centre Interuniversitaire de Recherche et d' Ingenierie des Materiaux (ENSIACET/CIRIMAT), 31 - Toulouse (France)

2007-07-01

With the aim to establish a cheap hydrogen distribution system, the transport by pipelines is a solution particularly interesting. Among the high limit of elasticity steels, the X80 has been chosen for hydrogen transport. Its chemical composition and microstructure are given. Important microstructural changes have been revealed in the sheet thickness: the microstructure is thinner and richer in perlite in surface than in bulk. In parallel to this microstructural evolution, a microhardness gradient has been observed: the material microhardness is stronger in surface than in bulk of the sheet. The use of this material for hydrogen transport requires to study its resistance to hydrogen embrittlement. The main aim of this work is to develop an easy rupture mechanics test allowing to qualify the studied material in a gaseous hydrogen environment, to determine the sensitivity of the studied material to the hydrogen embrittlement and to better understand the mechanisms of the hydrogen embrittlement for ferritic materials. Two experimental tests have been used for: the first one is a traction machine coupled to an autoclave; the second one allows to carry out disk rupture tests. The toughness of the material in a gaseous hydrogen environment has thus been determined. The resistance of the material to hydrogen embrittlement has been characterized and by simulation, it has been possible to identify the areas with a strong concentration in hydrogen. The second aim of this work is to study the influence of the steel microstructure on the hydrogen position in the material and on the resistance of the material to the hydrogen embrittlement. The preferential trapping sites on the material not mechanically loaded have at first been identified, as well as the hydrogen position on the different phases and at the ferrite/cementite interface. The interaction between the mechanical loads, the position and the trapping of the hydrogen have been studied then. At last, has been

Design of hydrogen fueling station for Vancouver BC

International Nuclear Information System (INIS)

Tura, A.; Dikeos, J.; St Germain, L.; Smolak, T.; Owen, T.; Hass, J.; Songprakorp, R.; Sodouri, P.; Maddaloni, J.

2004-01-01

'Full text:' A public hydrogen refueling station has been designed to service a minimum daily capacity of 50 light-duty hydrogen fuel cell vehicles, each requiring 3 kg of compressed gaseous hydrogen at 5000 psi. The station can accommodate a peak hourly fueling rate of 20 kg, or slightly less than 7 cars. The station is designed around liquid hydrogen, and energy efficient liquid compression. On-site storage with centralized production allows for great flexibility in the design and the simple fueling process results in fewer potential failure modes. High customer demand can easily be accommodated due to a four minute filling time, made possible by a low temperature hydrogen filling system. The overall well to wheel pathway of this fueling process generates up to 95% less CO2 and requires up to 42% less energy than gasoline. The proposed design requires a low capital investment, and uses components easily available from a proven supplier base. An economic analysis shows that the delivered hydrogen cost is between $0.11/mile and $0.18/mile, based on a ten year discounted cash flow analysis. This design was the grand prize winner in the NHA/DOE sponsored 2004 University Design Contest. (author)

Influence of adsorbed carbon dioxide on hydrogen electrosorption in palladium-platinum-rhodium alloys

International Nuclear Information System (INIS)

Lukaszewski, M.; Grden, M.; Czerwinski, A.

2004-01-01

Carbon dioxide electroreduction was applied to examine the processes of hydrogen electrosorption (adsorption, absorption and desorption) by thin electrodeposits of Pd-Pt-Rh alloys under conditions of cyclic voltammetric (CV) experiments. Due to different adsorption characteristics towards the adsorption product of the electroreduction of CO 2 (reduced CO 2 ) exhibited by the alloy components hydrogen adsorption and hydrogen absorption signals can be distinguished on CV curves. Reduced CO 2 causes partial blocking of hydrogen adsorbed on surface Pt and Rh atoms, without any significant effect on hydrogen absorption into alloy. It reflects the fact that adsorbed hydrogen bonded to Pd atoms does not participate in CO 2 reduction, while hydrogen adsorbed on Pt and Rh surface sites is inactive in the absorption reaction. In contrast, CO is adsorbed on all alloy components and causes a marked inhibition of hydrogen sorption (both adsorption and absorption)/desorption reactions

Well-defined single-site monohydride silica-supported zirconium from azazirconacyclopropane

KAUST Repository

Hamzaoui, Bilel

2015-01-13

The silica-supported azazirconacyclopropane ≡SiOZr(HNMe2)(η2-NMeCH2)(NMe2) (1) leads exclusively under hydrogenolysis conditions (H2, 150°C) to the single-site monopodal monohydride silica-supported zirconium species ≡SiOZr(HNMe2)(NMe2)2H (2). Reactivity studies by contacting compound 2 with ethylene, hydrogen/ethylene, propene, or hydrogen/propene, at a temperature of 200°C revealed alkene hydrogenation.

Well-defined single-site monohydride silica-supported zirconium from azazirconacyclopropane

KAUST Repository

Hamzaoui, Bilel; El Eter, Mohamad; Abou-Hamad, Edy; Chen, Yin; Pelletier, Jeremie; Basset, Jean-Marie

2015-01-01

The silica-supported azazirconacyclopropane ≡SiOZr(HNMe2)(η2-NMeCH2)(NMe2) (1) leads exclusively under hydrogenolysis conditions (H2, 150°C) to the single-site monopodal monohydride silica-supported zirconium species ≡SiOZr(HNMe2)(NMe2)2H (2). Reactivity studies by contacting compound 2 with ethylene, hydrogen/ethylene, propene, or hydrogen/propene, at a temperature of 200°C revealed alkene hydrogenation.

Affine Lie algebraic origin of constrained KP hierarchies

International Nuclear Information System (INIS)

Aratyn, H.; Gomes, J.F.; Zimerman, A.H.

1994-07-01

It is presented an affine sl(n+1) algebraic construction of the basic constrained KP hierarchy. This hierarchy is analyzed using two approaches, namely linear matrix eigenvalue problem on hermitian symmetric space and constrained KP Lax formulation and we show that these approaches are equivalent. The model is recognized to be generalized non-linear Schroedinger (GNLS) hierarchy and it is used as a building block for a new class of constrained KP hierarchies. These constrained KP hierarchies are connected via similarity-Backlund transformations and interpolate between GNLS and multi-boson KP-Toda hierarchies. The construction uncovers origin of the Toda lattice structure behind the latter hierarchy. (author). 23 refs

Minimal constrained supergravity

Directory of Open Access Journals (Sweden)

N. Cribiori

2017-01-01

Full Text Available We describe minimal supergravity models where supersymmetry is non-linearly realized via constrained superfields. We show that the resulting actions differ from the so called “de Sitter” supergravities because we consider constraints eliminating directly the auxiliary fields of the gravity multiplet.

Life Cycle Greenhouse Gas Emissions of By-product Hydrogen from Chlor-Alkali Plants

Energy Technology Data Exchange (ETDEWEB)

Lee, Dong-Yeon [Argonne National Lab. (ANL), Argonne, IL (United States). Systems Assessment Group, Energy Systems Division; Elgowainy, Amgad A. [Argonne National Lab. (ANL), Argonne, IL (United States). Systems Assessment Group, Energy Systems Division; Dai, Qiang [Argonne National Lab. (ANL), Argonne, IL (United States). Systems Assessment Group, Energy Systems Division

2017-12-01

Current hydrogen production capacity in the U.S. is about 15.8 million tonne (or metric ton) per year (Brown 2016). Some of the hydrogen (2 million tonne) is combusted for its heating energy value, which makes total annual net production 13.8 million tonne (Table 1). If captive by-product hydrogen (3.3 million tonne) from catalytic reforming at oil refineries is excluded (Brown 2016; EIA 2008), approximately 11 million tonne is available from the conventional captive and merchant hydrogen market (DOE 2013). Captive hydrogen (owned by the refiner) is produced and consumed on site (e.g., process input at refineries), whereas merchant hydrogen is produced and sold as a commodity to external consumers. Whether it is merchant or captive, most hydrogen produced in the U.S. is on-purpose (not by-product)— around 10 million tonne/year.

Fusion facility siting considerations

International Nuclear Information System (INIS)

Bussell, G.T.

1985-01-01

Inherent in the fusion program's transition from hydrogen devices to commercial power machines is a general increase in the size and scope of succeeding projects. This growth will lead to increased emphasis on safety, environmental impact, and the external effects of fusion in general, and of each new device in particular. A critically important consideration in this regard is site selection. The purpose of this paper is to examine major siting issues that may affect the economics, safety, and environmental impact of fusion

Dependence of hydrogen-induced lattice defects and hydrogen embrittlement of cold-drawn pearlitic steels on hydrogen trap state, temperature, strain rate and hydrogen content

International Nuclear Information System (INIS)

Doshida, Tomoki; Takai, Kenichi

2014-01-01

The effects of the hydrogen state, temperature, strain rate and hydrogen content on hydrogen embrittlement susceptibility and hydrogen-induced lattice defects were evaluated for cold-drawn pearlitic steel that absorbed hydrogen in two trapping states. Firstly, tensile tests were carried out under various conditions to evaluate hydrogen embrittlement susceptibility. The results showed that peak 2 hydrogen, desorbed at temperatures above 200 °C as determined by thermal desorption analysis (TDA), had no significant effect on hydrogen embrittlement susceptibility. In contrast, hydrogen embrittlement susceptibility increased in the presence of peak 1 hydrogen, desorbed from room temperature to 200 °C as determined by TDA, at temperatures higher than −30 °C, at lower strain rates and with higher hydrogen content. Next, the same effects on hydrogen-induced lattice defects were also evaluated by TDA using hydrogen as a probe. Peak 2 hydrogen showed no significant effect on either hydrogen-induced lattice defects or hydrogen embrittlement susceptibility. It was found that hydrogen-induced lattice defects formed under the conditions where hydrogen embrittlement susceptibility increased. This relationship indicates that hydrogen embrittlement susceptibility was higher under the conditions where the formation of hydrogen-induced lattice defects tended to be enhanced. Since hydrogen-induced lattice defects formed by the interaction between hydrogen and strain were annihilated by annealing at a temperature of 200 °C, they were presumably vacancies or vacancy clusters. One of the common atomic-level changes that occur in cold-drawn pearlitic steel showing higher hydrogen embrittlement susceptibility is the formation of vacancies and vacancy clusters

Potential Fusion Market for Hydrogen Production Under Environmental Constraints

International Nuclear Information System (INIS)

Konishi, Satoshi

2005-01-01

Potential future hydrogen market and possible applications of fusion were analyzed. Hydrogen is expected as a major energy and fuel mediun for the future, and various processes for hydrogen production can be considered as candidates for the use of fusion energy. In order to significantly contribute to reduction of CO 2 emission, fusion must be deployed in developing countries, and must substitute fossil based energy with synthetic fuel such as hydrogen. Hydrogen production processes will have to evaluated and compared from the aspects of energy efficiency and CO 2 emission. Fusion can provide high temperature heat that is suitable for vapor electrolysis, thermo-chemical water decomposition and steam reforming with biomass waste. That is a possible advantage of fusion over renewables and Light water power reactor. Despite of its technical difficulty, fusion is also expected to have less limitation for siting location in the developing countries. Under environmental constraints, fusion has a chance to be a major primary energy source, and production of hydrogen enhances its contribution, while in 'business as usual', fusion will not be selected in the market. Thus if fusion is to be largely used in the future, meeting socio-economic requirements would be important

Cascading Constrained 2-D Arrays using Periodic Merging Arrays

DEFF Research Database (Denmark)

Forchhammer, Søren; Laursen, Torben Vaarby

2003-01-01

We consider a method for designing 2-D constrained codes by cascading finite width arrays using predefined finite width periodic merging arrays. This provides a constructive lower bound on the capacity of the 2-D constrained code. Examples include symmetric RLL and density constrained codes...

Hydrogen explosion testing with a simulated transuranic drum

International Nuclear Information System (INIS)

Dykes, K.L.; Meyer, M.L.

1990-01-01

Transuranic (TRU) waste generated at the Savannah River Site (SRS) is currently stored onsite for future retrieval and permanent disposal at the Waste Isolation Pilot Plant (WIPP). Some of the TRU waste is stored in vented 210-liter (55-gallon) drums and consists of gloves, wipes, plastic valves, tools, etc. Gas generation caused by radiolysis and biodegradation of these organic waste materials may produce a flammable hydrogen-air mixture (>4% v/v) in the multi-layer plastic waste bags. Using a worst case scenario, a drum explosion test program was carried out to determine the hydrogen concentration necessary to cause removal of the drum lid. Test results indicate an explosive mixture up to 15% v/v of hydrogen can be contained in an SRS TRU drum without total integrity failure via lid removal

The site conditions of the Guo Shou Jing Telescope

International Nuclear Information System (INIS)

Yao Song; Liu Chao; Zhang Haotong; Deng Licai; Zhang Yueyang; Li Jing; Liu Nian; Zhou Xu; Gao Shuang; Xu Yan; Newberg, Heidi Jo; Carlin, Jeffrey L.; Chen Li; Hou Jinliang; Christlieb Norbert; Han Zhanwen; Lee, Hsu-Tai; Liu Xiaowei; Pan Kaike; Wang Hongchi

2012-01-01

The weather at the Xinglong Observing Station, where the Guo Shou Jing Telescope (GSJT) is located, is strongly affected by the monsoon climate in northeast China. The LAMOST survey strategy is constrained by these weather patterns. We present statistics on observing hours from 2004 to 2007, and the sky brightness, seeing, and sky transparency from 1995 to 2011 at the site. We investigate effects of the site conditions on the survey plan. Operable hours each month show a strong correlation with season: on average there are eight operable hours per night available in December, but only one—two hours in July and August. The seeing and the sky transparency also vary with season. Although the seeing is worse in windy winters, and the atmospheric extinction is worse in the spring and summer, the site is adequate for the proposed scientific program of the LAMOST survey. With a Monte Carlo simulation using historical data on the site condition, we find that the available observation hours constrain the survey footprint from 22 h to 16 h in right ascension; the sky brightness allows LAMOST to obtain a limiting magnitude of V = 19.5 mag with S/N=10.

Management of Ground and Groundwater Contamination on a Compact Site Constrained by Ongoing Activities

International Nuclear Information System (INIS)

Eilbeck, K.E.; Reeve, P.

2009-01-01

Sellafield Site is a compact and complex site which since the 1940's has been home to a range of facilities associated with the production and reprocessing of fissile material. The site contains the UK equivalent of the Chicago Pile-1 reactor, Hanford B Reactor, Rocky Flats Buildings 771 and 774, West Valley Main Process Plant Building, Savannah River Vitrification Plant, Savannah River MOX Plant, Savannah River F Canyon, Hanford 222 Analytical Laboratory, Savannah River K-, L-, and P-Basins, and the Fort St. Vrain Reactor all in an area of approximately 1000 acres. Spent fuel reprocessing is still undertaken on site; however waste management and decommissioning activities are of increasing importance. These include the emptying and removal of fragile ponds and silos containing significant radioactive inventories, the decommissioning of reactors (including the world's first commercial reactor for power generation and the Windscale Piles, the site of a reactor fire in the late 1950's) and the construction of a new generation of vitrification and encapsulation plants. Leaks, spills and on-site disposals during the site's industrial lifetime have resulted in a legacy of fission products and other radionuclides in the ground and groundwater. Volumes of contaminated ground have been estimated as being as much as 18 million m 3 and an estimated below ground inventory of approximately 1.8 E16 Bq. These have all occurred within close proximity to a range of receptors including farm land and the sea. The cramped nature of the facilities on site, overlapping source terms and ongoing decommissioning, waste management and operating activities all raise significant challenges in the management and remediation of contaminated land and groundwater. The strategy to address these challenges includes: 1. Data collection, management and interpretation. The congested nature of the site and the age of some of the monitoring facilities has resulted in particular difficulties. For

Hydrogen sensor

Science.gov (United States)

Duan, Yixiang; Jia, Quanxi; Cao, Wenqing

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.

Phase equilibria in the niobium-vanadium-hydrogen system

Energy Technology Data Exchange (ETDEWEB)

Bethin, J. (Grumman Aerospace Corp., Bethpage, NY (USA)); Welch, D.O. (Brookhaven National Lab., Upton, NY (USA)); Pick, M.A. (Commission of the European Communities, Abingdon (UK). JET Joint Undertaking)

1990-01-01

The effect of vanadium additions to niobium on the metal-hydrogen phase equilibria has been studied. Measurements of the equilibrium H{sub 2}(D{sub 2}) pressure-composition-temperature isotherms for Nb{sub 1-x}V{sub x} alloys with 0{le}x<0.2 were used to determine the depression of the {alpha} - {alpha}' critical temperature with increasing vanadium concentration. A simple lattice-fluid model guided reduction of the data. Changes in the triple point temperature as well as the shift of the {zeta} {yields} {epsilon} phase transition were determined by differential scanning calorimetry measurements. A rapid overall depression was found, of the order of 7 K (at.% substituted V){sup -1}, for the metal-hydrogen (deuterium) phase boundary structure when compared with the Nb-H system in the hydrogen concentration range of interest. The results explain the enhanced terminal solubility of hydrogen in this system found previously by other authors. The changes in the phase equilibria are discussed in terms of the effect of hydrogen trapping and compared with the results of a cluster-variation calculation for random-field systems of previous authors, taking into account a distribution of H-site energies due to alloying. (author).

Hydrogen Production for Refuelling Applications

Energy Technology Data Exchange (ETDEWEB)

Hulteberg, Christian; Aagesen, Diane (Intelligent Energy, Long Beach, CA (United States))

2009-08-15

The aim of this work is to support the development of a high-profile demonstration of hydrogen generation technologies in a Swedish context. The overall objective of the demonstration is to deploy a reforming based hydrogen refilling station along the Swedish west coast; intermediate to the Malmoe refuelling station and planned stations in Goeteborg. In this way, the Norwegian hydrogen highway will be extended through the south of Sweden and down into Denmark. The aim of the project's first phase, where this constitutes the final report, was to demonstrate the ability to operate the IE reforming system on the E.On/SGC site-specific fuel. During the project, a preliminary system design has been developed, based on IE's proprietary reformer. The system has been operated at pressure, to ensure a stable operation of the downstream PSA; which has been operated without problems and with the expected hydrogen purity and recovery. The safe operation of the proposed and tested system was first evaluated in a preliminary risk assessment, as well as a full HazOp analysis. A thorough economic modelling has been performed on the viability of owning and operating this kind of hydrogen generation equipment. The evaluation has been performed from an on-site operation of such a unit in a refuelling context. The general conclusion from this modelling is that there are several parameters that influence the potential of an investment in a Hestia hydrogen generator. The sales price of the hydrogen is one of the major drivers of profitability. Another important factor is the throughput of the unit, more important than efficiency and utilization. Varying all of the parameters simultaneously introduce larger variations in the NPV, but 60% of the simulations are in the USD 90 000 to USD 180 000 interval. The chosen intervals for the parameters were: Hydrogen Sales Price (USD 5 - USD 7 per kg); Investment Cost (USD 70 000 - USD 130 000 per unit); Throughput (20 - 30 kg

Modeling the microstructural evolution during constrained sintering

DEFF Research Database (Denmark)

Bjørk, Rasmus; Frandsen, Henrik Lund; Tikare, V.

A numerical model able to simulate solid state constrained sintering of a powder compact is presented. The model couples an existing kinetic Monte Carlo (kMC) model for free sintering with a finite element (FE) method for calculating stresses on a microstructural level. The microstructural response...... to the stress field as well as the FE calculation of the stress field from the microstructural evolution is discussed. The sintering behavior of two powder compacts constrained by a rigid substrate is simulated and compared to free sintering of the same samples. Constrained sintering result in a larger number...

Actors of the hydrogen sector in France

International Nuclear Information System (INIS)

2010-01-01

This document proposes brief presentations (web site address, activities) of actors operating in the hydrogen sector in France. These actors are public actors who can be incentive or financing actors (ADEME, ANR) or research institutions (CNRS, CEA, university and engineering schools, IFP, INERIS, INRETS), private actors like industrial groups (Air Liquide, AREVA, GDF Suez, Total, PSA Peugeot Citroen, Renault, Saint-Gobain, SNECMA, ST Microelectronics, 3M, Veolia Environnement) or small companies (Alca Torda Applications, Axane, CETH2, Helion, MaHytec, N-GHY, PaxiTech, Sertronic, ULLIT). It also presents the HyPAC platform created by the AFH2 and ADEME), the AFH2 (the French Association for Hydrogen), and regional initiatives

Hydrogen production during processing of radioactive sludge containing noble metals

International Nuclear Information System (INIS)

Ha, B.C.; Ferrara, D.M.; Bibler, N.E.

1992-01-01

Hydrogen was produced when radioactive sludge from Savannah River Site radioactive waste containing noble metals was reacted with formic acid. This will occur in a process tank in the Defense Waste Facility at SRS when waste is vitrified. Radioactive sludges from four tanks were tested in a lab-scale apparatus. Maximum hydrogen generation rates varied from 5 x10 -7 g H 2 /hr/g of sludge from the least reactive sludge (from Waste Tank 51) to 2 x10 -4 g H 2 /hr/g of sludge from the most reactive sludge (from Waste Tank 11). The time required for the hydrogen generation to reach a maximum varied from 4.1 to 25 hours. In addition to hydrogen, carbon dioxide and nitrous oxide were produced and the pH of the reaction slurry increased. In all cases, the carbon dioxide and nitrous oxide were generated before the hydrogen. The results are in agreement with large-scale studies using simulated sludges

Aromatic hydrocarbon degradation in hydrogen peroxide- and nitrate-amended microcosms

International Nuclear Information System (INIS)

Christian, B.J.; Pugh, L.B.; Clarke, B.H.

1995-01-01

Fifty microcosms were constructed using aquifer materials from a former coal gasification site and divided into four groups: poisoned control, nutrient-free control, hydrogen peroxide-amended, and nitrate-amended microcosms. Each microcosm contained site soil and groundwater in a 1.2-L glass media bottle. When depleted, hydrogen peroxide and sodium nitrate were injected into the microcosms. Microcosms were periodically sacrificed for analysis of polycyclic aromatic hydrocarbons (PAHs); monocyclic aromatic hydrocarbons (benzene, toluene, ethylbenzene, and xylenes [BTEX]); total petroleum hydrocarbons (TPH); and heterotrophic plate counts (HPCs). BTEX and two- and three-ringed PAHs were degraded in microcosms receiving electron-acceptor additions compared to poisoned controls. Four-, five-, and six-ringed PAHs were not significantly degraded during this study. Except in poisoned controls, significant amounts of dissolved oxygen (DO) or nitrate were utilized, and microbial populations increased by 3 to 5 orders of magnitude compared to site soils used to assemble the microcosms (i.e., baseline samples)

Hail hydrogen

International Nuclear Information System (INIS)

Hairston, D.

1996-01-01

After years of being scorned and maligned, hydrogen is finding favor in environmental and process applications. There is enormous demand for the industrial gas from petroleum refiners, who need in creasing amounts of hydrogen to remove sulfur and other contaminants from crude oil. In pulp and paper mills, hydrogen is turning up as hydrogen peroxide, displacing bleaching agents based on chlorine. Now, new technologies for making hydrogen have the industry abuzz. With better capabilities of being generated onsite at higher purity levels, recycled and reused, hydrogen is being prepped for a range of applications, from waste reduction to purification of Nylon 6 and hydrogenation of specialty chemicals. The paper discusses the strong market demand for hydrogen, easier routes being developed for hydrogen production, and the use of hydrogen in the future

WVU Hydrogen Fuel Dispensing Station

Energy Technology Data Exchange (ETDEWEB)

Davis, William [West Virginia University Research Corporation, Morgantown, WV (United States)

2015-09-01

The scope of this project was changed during the course of the project. Phase I of the project was to construct a site similar to the site at Central West Virginia Regional Airport in Charleston, WV to show that duplication of the site was a feasible method of conducting hydrogen stations. Phase II of the project was necessitated due to a lack of funding that was planned for the development of the station in Morgantown. The US Department of Energy determined that the station in Charleston would be dismantled and moved to Morgantown and reassembled at the Morgantown site. This necessitated storage of the components of the station for almost a year at the NAFTC Headquarters which caused a number of issues with the equipment that will be discussed in later portions of this report. This report will consist of PHASE I and PHASE II with discussions on each of the tasks scheduled for each phase of the project.

Imaging the Extended Hot Hydrogen Exosphere at Mars to Determine the Water Escape Rate

Science.gov (United States)

Bhattacharyya, Dolon

2017-08-01

ACS SBC imaging of the extended hydrogen exosphere of Mars is proposed to identify the hot hydrogen population present in the exosphere of Mars. Determining the characteristics of this population and the underlying processes responsible for its production are critical towards constraining the escape flux of H from Mars, which in turn is directly related to the water escape history of Mars. Since the hot atoms appear mainly at high altitudes, these observations will be scheduled when Mars is far from Earth allowing us to image the hot hydrogen atoms at high altitudes where they dominate the population. The altitude coverage by HST will extend beyond 30,000 km or 8.8 Martian radii in this case, which makes it perfect for this study as orbiting spacecraft remain at low altitudes (MAVEN apoapse is 6000 km) and cannot separate hot atoms from the thermal population at those altitudes. The observations will also be carried out when Mars is near aphelion, the atmospheric temperature is low, and the thermal population has a small scale height, allowing the clear characterization of the hot hydrogen layer. Another advantage of conducting this study in this cycle is that the solar activity is near its minimum, allowing us to discriminate between changes in the hot hydrogen population from processes taking place within the atmosphere of Mars and changes due to external drivers like the solar wind, producing this non-thermal population. This proposal is part of the HST UV initiative.

On the origin of constrained superfields

Energy Technology Data Exchange (ETDEWEB)

Dall’Agata, G. [Dipartimento di Fisica “Galileo Galilei”, Università di Padova,Via Marzolo 8, 35131 Padova (Italy); INFN, Sezione di Padova,Via Marzolo 8, 35131 Padova (Italy); Dudas, E. [Centre de Physique Théorique, École Polytechnique, CNRS, Université Paris-Saclay,F-91128 Palaiseau (France); Farakos, F. [Dipartimento di Fisica “Galileo Galilei”, Università di Padova,Via Marzolo 8, 35131 Padova (Italy); INFN, Sezione di Padova,Via Marzolo 8, 35131 Padova (Italy)

2016-05-06

In this work we analyze constrained superfields in supersymmetry and supergravity. We propose a constraint that, in combination with the constrained goldstino multiplet, consistently removes any selected component from a generic superfield. We also describe its origin, providing the operators whose equations of motion lead to the decoupling of such components. We illustrate our proposal by means of various examples and show how known constraints can be reproduced by our method.

Nuclear spin relaxation due to hydrogen diffusion in b.c.c. metals

International Nuclear Information System (INIS)

Faux, D.A.; Hall, C.K.

1989-01-01

We present Monte Carlo simulation results for the proton-proton contribution to the T 1 -1 relaxation rate for hydrogen spins diffusing on the tetrahedral sites of a b.c.c. metal. It is assumed that each hydrogen blocks all sites to the zeroth (no multiple-occupancy), second or third neighbour and that longer-range interactions may be neglected. Comparisons are made to the BPP and Torrey models. It is found that both the BPP and Torrey models give reasonable values for the peak height but that their predictions for the peak position and the high- and low-temperature limit are in error, particularly for large blocking distances. (orig.)

Hydrogen sulfide production from cysteine and homocysteine by periodontal and oral bacteria.

Science.gov (United States)

Yoshida, Akihiro; Yoshimura, Mamiko; Ohara, Naoya; Yoshimura, Shigeru; Nagashima, Shiori; Takehara, Tadamichi; Nakayama, Koji

2009-11-01

Hydrogen sulfide is one of the predominant volatile sulfur compounds (VSCs) produced by oral bacteria. This study developed and evaluated a system for detecting hydrogen sulfide production by oral bacteria. L-methionine-alpha-deamino-gamma-mercaptomethane-lyase (METase) and beta carbon-sulfur (beta C-S) lyase were used to degrade homocysteine and cysteine, respectively, to produce hydrogen sulfide. Enzymatic reactions resulting in hydrogen sulfide production were assayed by reaction with bismuth trichloride, which forms a black precipitate when mixed with hydrogen sulfide. The enzymatic activities of various oral bacteria that result in hydrogen sulfide production and the capacity of bacteria from periodontal sites to form hydrogen sulfide in reaction mixtures containing L-cysteine or DL-homocysteine were assayed. With L-cysteine as the substrate, Streptococcus anginosus FW73 produced the most hydrogen sulfide, whereas Porphyromonas gingivalis American Type Culture Collection (ATCC) 33277 and W83 and Fusobacterium nucleatum ATCC 10953 produced approximately 35% of the amount produced by the P. gingivalis strains. Finally, the hydrogen sulfide found in subgingival plaque was analyzed. Using bismuth trichloride, the hydrogen sulfide produced by oral bacteria was visually detectable as a black precipitate. Hydrogen sulfide production by oral bacteria was easily analyzed using bismuth trichloride. However, further innovation is required for practical use.

Reflected stochastic differential equation models for constrained animal movement

Science.gov (United States)

Hanks, Ephraim M.; Johnson, Devin S.; Hooten, Mevin B.

2017-01-01

Movement for many animal species is constrained in space by barriers such as rivers, shorelines, or impassable cliffs. We develop an approach for modeling animal movement constrained in space by considering a class of constrained stochastic processes, reflected stochastic differential equations. Our approach generalizes existing methods for modeling unconstrained animal movement. We present methods for simulation and inference based on augmenting the constrained movement path with a latent unconstrained path and illustrate this augmentation with a simulation example and an analysis of telemetry data from a Steller sea lion (Eumatopias jubatus) in southeast Alaska.

Sites involved in intra- and interdomain allostery associated with the activation of factor VIIa pinpointed by hydrogen-deuterium exchange and electron transfer dissociation mass spectrometry.

Science.gov (United States)

Song, Hongjian; Olsen, Ole H; Persson, Egon; Rand, Kasper D

2014-12-19

Factor VIIa (FVIIa) is a trypsin-like protease that plays an important role in initiating blood coagulation. Very limited structural information is available for the free, inactive form of FVIIa that circulates in the blood prior to vascular injury and the molecular details of its activity enhancement remain elusive. Here we have applied hydrogen/deuterium exchange mass spectrometry coupled to electron transfer dissociation to pinpoint individual residues in the heavy chain of FVIIa whose conformation and/or local interaction pattern changes when the enzyme transitions to the active form, as induced either by its cofactor tissue factor or a covalent active site inhibitor. Identified regulatory residues are situated at key sites across one continuous surface of the protease domain spanning the TF-binding helix across the activation pocket to the calcium binding site and are embedded in elements of secondary structure and at the base of flexible loops. Thus these residues are optimally positioned to mediate crosstalk between functional sites in FVIIa, particularly the cofactor binding site and the active site. Our results unambiguously show that the conformational allosteric activation signal extends to the EGF1 domain in the light chain of FVIIa, underscoring a remarkable intra- and interdomain allosteric regulation of this trypsin-like protease. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Shilov, I.Y.; Rode, B.M. [Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria); Durov, V.A. [Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

1999-02-01

A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in detail, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a full structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

Hydrogen solubility, diffusivity and trapping in a tempered Fe–C–Cr martensitic steel under various mechanical stress states

International Nuclear Information System (INIS)

Frappart, S.; Feaugas, X.; Creus, J.; Thebault, F.; Delattre, L.; Marchebois, H.

2012-01-01

Highlights: ► Engineering elasticity is divided into three mechanical behaviours. ► Apparent diffusion coefficient is affected in the generalized plasticity domain. ► Plasticity increases irreversibly trapped H related to dislocation creation. ► A local elastic distortion seems to affect hydrogen lattice concentration. ► Elastic field around precipitates seems to be reversible trapping sites. - Abstract: Electrochemical permeation test under stress conditions was carried out to determine the consequences of lattice distortion and defects on hydrogen solubility, diffusivity and trapping in a quenched and tempered martensitic steel. We focused our attention within the “engineering” elastic domain which can be divided into three domains: elasticity, micro-plasticity and generalized plasticity. The local elastic distortion associated with hydrogen atoms in lattice sites and residual vacancies seems to affect hydrogen lattice concentration. The hydrogen trapped in elastic fields shows a complex behaviour as a function of stress related to a possible internal relaxation of stresses around precipitates with the occurrence of plasticity. The plastic deformation caused a substantial increase of irreversible trapping sites in relation with the dislocation multiplication. Apparent diffusion coefficient decreased in this deformation domain in agreement with classical trapping models.

Role of a natural gas utility in the hydrogen economy

International Nuclear Information System (INIS)

Bayko, J.

2004-01-01

'Full text:' Enbridge Gas Distribution is the largest natural gas distribution company in Canada at about 1.7 million residential, commercial and industrial customers. Enbridge will speak to the role of a natural gas utility in the hydrogen economy, and outline the benefits of hydrogen production from natural gas reformation for both stationary and mobile applications. Hydrocarbon reformation will act at least as a bridge until a more fully developed hydrogen economy infrastructure is developed. Reformation allows immediate leveraging of the reliability of vast existing natural gas distribution systems, and a reduced need for on-site hydrogen storage. Natural gas powered fuel cells provide improved emissions over traditional internal combustion engines, and in the stationary market provide smarter use of resources through the higher efficiencies of cogeneration (the capture and use of otherwise waste heat). (author)

Hydrogen concentration control utilizing a hydrogen permeable membrane

International Nuclear Information System (INIS)

Keating, S.J. Jr.

1976-01-01

The concentration of hydrogen in a fluid mixture is controlled to a desired concentration by flowing the fluid through one chamber of a diffusion cell separated into two chambers by a hydrogen permeable membrane. A gradient of hydrogen partial pressure is maintained across the membrane to cause diffusion of hydrogen through the membrane to maintain the concentration of hydrogen in the fluid mixture at the predetermined level. The invention has particular utility for the purpose of injecting into and/or separating hydrogen from the reactor coolant of a nuclear reactor system

Towards weakly constrained double field theory

Directory of Open Access Journals (Sweden)

Kanghoon Lee

2016-08-01

Full Text Available We show that it is possible to construct a well-defined effective field theory incorporating string winding modes without using strong constraint in double field theory. We show that X-ray (Radon transform on a torus is well-suited for describing weakly constrained double fields, and any weakly constrained fields are represented as a sum of strongly constrained fields. Using inverse X-ray transform we define a novel binary operation which is compatible with the level matching constraint. Based on this formalism, we construct a consistent gauge transform and gauge invariant action without using strong constraint. We then discuss the relation of our result to the closed string field theory. Our construction suggests that there exists an effective field theory description for massless sector of closed string field theory on a torus in an associative truncation.

Site competition on metal surfaces: an electron spectroscopic study of sequential adsorption on W(110)

International Nuclear Information System (INIS)

Steinkilberg, M.; Menzel, D.

1977-01-01

Using UPS and XPS, the sequential adsorption of hydrogen + carbon monoxide, and of hydrogen + oxygen, on W(110) has been studied at room temperature. Adsorption of CO on a H-covered surface is rapid and leads to total displacement of hydrogen. The resulting CO layer however, is different from that formed on the clean surface under identical conditions, in that it consists of a higher percentage of virgin CO, while considerably more β-CO forms on the clean surface. Oxygen does not adsorb on a H-covered surface, nor displace hydrogen. It is concluded that hydrogen most probably occupies the same sites utilized by dissociative adsorption of CO and oxygen, while virgin CO can also occupy different sites; its adsorption can thus lead to interactional weakening of the H-surface bond. (Auth.)

Study of hydrogenation of Sm2Fe17-yGay by means of X-ray diffraction

International Nuclear Information System (INIS)

Teresiak, A.; Uhlemann, M.; Kubis, M.; Gebel, B.; Mattern, N.; Mueller, K.-H.

2000-01-01

The hydrogenation process of Sm 2 Fe 17-y Ga y (y=0-2) was studied. X-ray investigations show a decreasing hydrogen solubility in the intermetallic alloy with increasing Ga-content from 4.0±0.3 atoms per formula unit for Sm 2 Fe 17 to 2.85±0.05 for Sm 2 Fe 15 Ga 2 . The larger Ga atoms reduce the size of the interstitial sites and thereby the maximum hydrogen concentration is decreased. The behaviour of the lattice parameters a and c with increasing Ga content points to a changed hydrogen distribution on the interstitial sites, becoming more statistical. In situ observations by means of high temperature X-ray diffraction show that the hydrogen absorption process is diffusion controlled. The hydrogen absorption starts at an annealing temperature of 120-140 C in all cases. The solubility of hydrogen decreases with increasing temperature. The hydrogen is completely desorbed above 350 C in all cases. The absorption/desorption process is reversible between room temperature and 400 C. Annealing at temperatures above 400 C leads to the decomposition of the Sm 2 Fe 17 phase, indicated by emerging of α-Fe. The formation of SmH x is established at 600 C. The decomposition temperature increases with increasing Ga-content. Up to 750 C, only Sm 2 Fe 17 is completely decomposed. (orig.)

Operator approach to solutions of the constrained BKP hierarchy

International Nuclear Information System (INIS)

Shen, Hsin-Fu; Lee, Niann-Chern; Tu, Ming-Hsien

2011-01-01

The operator formalism to the vector k-constrained BKP hierarchy is presented. We solve the Hirota bilinear equations of the vector k-constrained BKP hierarchy via the method of neutral free fermion. In particular, by choosing suitable group element of O(∞), we construct rational and soliton solutions of the vector k-constrained BKP hierarchy.

Quantum mechanical calculation of diffusion of hydrogen isotopes in vanadium

International Nuclear Information System (INIS)

Yoshinari, Osamu

2013-01-01

Highlights: • Diffusion of H isotopes in V was investigated with a quantum mechanical calculation. • Calculated diffusion coefficients quantitatively agreed with the experimental data. • H in V jumps via quantum mechanical tunneling between the two tetrahedral sites. • H tunneling between ground states is dominant at low temperatures. • H tunneling between exited states becomes important at higher temperatures. -- Abstract: Diffusion of hydrogen isotopes in vanadium was investigated by a quantum mechanical calculation. Wave functions and the corresponding eigen energies (E) for hydrogen isotopes were obtained as a function of hydrogen position along the diffusion path (ξ) by solving the three dimensional Schrödinger equation. Hydrogen potential was calculated by using a first principles method with a nudged elastic band technique. By analyzing the E–ξ curves, the tunneling matrix elements were obtained for the coincidence states between two neighboring tetrahedral sites. It was clarified that the tunneling between ground states was dominant at low temperatures, whereas the contribution of that between the first exited states becomes larger at higher temperatures. The transition temperature of the dominant tunneling decreases with the isotope mass. The calculated temperature dependence of the diffusion for the V–H system quantitatively agreed with the experimental data in the literature, although those for the V–D and –T systems were somewhat underestimated

Hydrogen transport in 4130 steel

International Nuclear Information System (INIS)

Kass, W.J.

1976-01-01

The solubility data indicate that under glow discharge conditions hydrogen entering the lattice is already dissociated in the gas phase. Since subsequent diffusion is expected to be no longer limited by a surface process, the remaining anomalous low temperature diffusion behavior may be related to a bulk process such as trapping. The normal permeation behavior is consistent with a trapping mechanism since the steady state permeation rate is not affected by trapping. Consequently, in normal permeation measurements it appears that both perturbations to simple diffusion occur, the hydrogen dissociation is influenced by a slow surface step and the bulk diffusion is perturbed by trapping sites. Promising future work should be the analysis of the transient diffusion behavior under glow discharge conditions via the model of McNabb and Foster to determine if meaningful trapping parameters may be elicited

Summary and Findings from the NREL/DOE Hydrogen Sensor Workshop (June 8, 2011)

Energy Technology Data Exchange (ETDEWEB)

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

2012-07-01

On June 8, 2011, DOE/NREL hosted a hydrogen sensor workshop attended by nearly forty participants from private organizations, government facilities, and academic institutions . The workshop participants represented a cross section of stakeholders in the hydrogen community, including sensor developers, end users, site safety officials, and code and standards developers. The goals of the workshop were to identify critical applications for the emerging hydrogen infrastructure that require or would benefit from hydrogen sensors, to assign performance specifications for sensor deployed in each application, and to identify shortcomings or deficiencies (i.e., technical gaps) in the ability of current sensor technology to meet the assigned performance requirements.

Detecting coevolving amino acid sites using Bayesian mutational mapping

DEFF Research Database (Denmark)

Dimmic, Matthew W.; Hubisz, Melissa J.; Bustamente, Carlos D.

2005-01-01

Motivation: The evolution of protein sequences is constrained by complex interactions between amino acid residues. Because harmful substitutions may be compensated for by other substitutions at neighboring sites, residues can coevolve. We describe a Bayesian phylogenetic approach to the detection...

Standard hydrogen monitoring system-B operation and maintenance manual

International Nuclear Information System (INIS)

Bender, R.M.

1995-01-01

The purpose of this document is to provide information for the operation and maintenance of the Standards Hydrogen Monitoring System-B (SHMS-B) used in the 200E and 200W area tank farms on the Hanford site. This provides information specific to the mechanical operation of the system and is not intended to take the place of a Plant Operating Procedure. The primary function of the SHMS-B is to monitor specifically for hydrogen in the waste tank vapor space which may also contain unknown quantities of other gaseous constituents

Hydrogen is an energy source for hydrothermal vent symbioses.

Science.gov (United States)

Petersen, Jillian M; Zielinski, Frank U; Pape, Thomas; Seifert, Richard; Moraru, Cristina; Amann, Rudolf; Hourdez, Stephane; Girguis, Peter R; Wankel, Scott D; Barbe, Valerie; Pelletier, Eric; Fink, Dennis; Borowski, Christian; Bach, Wolfgang; Dubilier, Nicole

2011-08-10

The discovery of deep-sea hydrothermal vents in 1977 revolutionized our understanding of the energy sources that fuel primary productivity on Earth. Hydrothermal vent ecosystems are dominated by animals that live in symbiosis with chemosynthetic bacteria. So far, only two energy sources have been shown to power chemosynthetic symbioses: reduced sulphur compounds and methane. Using metagenome sequencing, single-gene fluorescence in situ hybridization, immunohistochemistry, shipboard incubations and in situ mass spectrometry, we show here that the symbionts of the hydrothermal vent mussel Bathymodiolus from the Mid-Atlantic Ridge use hydrogen to power primary production. In addition, we show that the symbionts of Bathymodiolus mussels from Pacific vents have hupL, the key gene for hydrogen oxidation. Furthermore, the symbionts of other vent animals such as the tubeworm Riftia pachyptila and the shrimp Rimicaris exoculata also have hupL. We propose that the ability to use hydrogen as an energy source is widespread in hydrothermal vent symbioses, particularly at sites where hydrogen is abundant.

Standard-D hydrogen monitoring system, system design description

International Nuclear Information System (INIS)

Schneider, T.C.

1996-01-01

During most of the year, it is assumed that the vapor space in the 177 radioactive waste tanks on the Hanford Project site contain a uniform mixture of gases. Several of these waste tanks (currently twenty-five, 6 Double Shell Tanks and 19 Single Shell Tanks) were identified as having the potential for the buildup of gasses to a flammable level. An active ventilation system in the Double Shell Tanks and a passive ventilation system in the Single Shell Tanks provides a method of expelling gasses from the tanks. A gas release from a tank causes a temporary rise in the tank pressure, and a potential for increased concentration of hydrogen gas in the vapor space. The gas is released via the ventilation systems until a uniform gas mixture in the vapor space is once again achieved. The Standard Hydrogen Monitoring System (SHMS) is designed to monitor and quantify the percent hydrogen concentration during these potential gas releases. This document describes the design of the Standard-D Hydrogen Monitoring System, (SHMS-D) and its components as it differs from the original SHMS

Chance-constrained multi-objective optimization of groundwater remediation design at DNAPLs-contaminated sites using a multi-algorithm genetically adaptive method.

Science.gov (United States)

Ouyang, Qi; Lu, Wenxi; Hou, Zeyu; Zhang, Yu; Li, Shuai; Luo, Jiannan

2017-05-01

In this paper, a multi-algorithm genetically adaptive multi-objective (AMALGAM) method is proposed as a multi-objective optimization solver. It was implemented in the multi-objective optimization of a groundwater remediation design at sites contaminated by dense non-aqueous phase liquids. In this study, there were two objectives: minimization of the total remediation cost, and minimization of the remediation time. A non-dominated sorting genetic algorithm II (NSGA-II) was adopted to compare with the proposed method. For efficiency, the time-consuming surfactant-enhanced aquifer remediation simulation model was replaced by a surrogate model constructed by a multi-gene genetic programming (MGGP) technique. Similarly, two other surrogate modeling methods-support vector regression (SVR) and Kriging (KRG)-were employed to make comparisons with MGGP. In addition, the surrogate-modeling uncertainty was incorporated in the optimization model by chance-constrained programming (CCP). The results showed that, for the problem considered in this study, (1) the solutions obtained by AMALGAM incurred less remediation cost and required less time than those of NSGA-II, indicating that AMALGAM outperformed NSGA-II. It was additionally shown that (2) the MGGP surrogate model was more accurate than SVR and KRG; and (3) the remediation cost and time increased with the confidence level, which can enable decision makers to make a suitable choice by considering the given budget, remediation time, and reliability. Copyright © 2017 Elsevier B.V. All rights reserved.

Research and Development of a PEM Fuel Cell, Hydrogen Reformer, and Vehicle Refueling Facility

Energy Technology Data Exchange (ETDEWEB)

Edward F. Kiczek

2007-08-31

Air Products and Chemicals, Inc. has teamed with Plug Power, Inc. of Latham, NY, and the City of Las Vegas, NV, to develop, design, procure, install and operate an on-site hydrogen generation system, an alternative vehicle refueling system, and a stationary hydrogen fuel cell power plant, located in Las Vegas. The facility will become the benchmark for validating new natural gas-based hydrogen systems, PEM fuel cell power generation systems, and numerous new technologies for the safe and reliable delivery of hydrogen as a fuel to vehicles. Most important, this facility will serve as a demonstration of hydrogen as a safe and clean energy alternative. Las Vegas provides an excellent real-world performance and durability testing environment.

Visualization of hydrogen gas evolution during deformation and fracture in SCM 440 steel with different tempering conditions

International Nuclear Information System (INIS)

Horikawa, Keitaro; Ando, Nobuaki; Kobayashi, Hidetoshi; Urushihara, Wataru

2012-01-01

Highlights: ► We visualize emission sites of hydrogen atoms on the microstructures during deformation. ► Hydrogen atoms are emitted from slip lines and inclusions when deformed. ► We show the sequence of hydrogen gas evolution during deformation. ► Hydrogen evolution amount will increase if the steels with high strength are tested. - Abstract: In the present study, the hydrogen gas evolution behavior was investigated in SCM 440 steel by using a hydrogen microprint technique (HMT) and a testing machine equipped with a quadrupole mass spectrometer (QMS) in a ultrahigh vacuum (UHV) atmosphere. SCM 440 steels prepared by varying the tempering temperature over the range 200–700 °C were evaluated in order to elucidate the relationship between the hydrogen gas evolution and the tempered microstructures in the deformation. Cathodic hydrogen charging was carried out with a current density of 100 A/m 2 for 1 h at room temperature. For comparison, a tensile specimen was prepared without hydrogen charging. The HMT showed that silver particles, which are indicative of the hydrogen emission sites, were present mainly in the matrix as well as on the slip lines after the deformation. It is believed that the silver particles on the slip lines represent the effect of hydrogen transportation due to mobile dislocations. In addition, accumulation of silver particles around non-metallic inclusions such as Al 2 O 3 was also identified. This tendency was observed for different tempering conditions. From the relationship between the stress–strain curves and the hydrogen evolution, determined by using QMS under a UHV atmosphere, it was found that the hydrogen gas evolution behavior varied with the deformation stage.

Demonstration of fleet trucks fueled with PV hydrogen

International Nuclear Information System (INIS)

Provenzano, J.; Scott, P.B.; Zweig, R.

1998-01-01

The Clean Air Now (CAN) Solar Hydrogen Project has been installed at the Xerox Corporation, El Segundo, California site. Three Ford Ranger trucks have been converted to use hydrogen fuel. The ''stand- alone'' electrolyzer and hydrogen dispensing system is powered by a photovoltaic array with no connection to the power grid. A variable frequency DC/AC converter steps up the voltage to drive the 15 hp motor for the hydrogen compressor. Up to 400 standard cubic meters (SCM) of solar hydrogen is stored, and storage of up to 2300 SCM of commercial hydrogen is collocated. As the hydrogen storage is within 5km of Los Angeles International Airport, pilot operation of a hydrogen fuel cell bus for airport shuttle service has been demonstrated with fueling at the CAN facility. The truck engine conversions are bored to 2.91 displacement, use a Roots type supercharger and CVI (constant volume injection) fuel induction to allow performance similar to that of the gasoline powered truck. Truck fuel storage is done with carbon composite tanks at pressures up to 24.8 MPa (3600 psi). Two tanks are located just behind the driver's cab, and take up nearly half of the truck bed space. The truck highway range is approximately 140 miles. The engine operates in lean burn mode, with nil emissions of CO and HC. NO x emissions vary with load and rpm in the range from 10 to 100 ppm, yielding total emissions at a small fraction of the ULEV standard. Two Xerox fleet trucks have been converted, and one for the City of West Hollywood. The Clean Air Now Program demonstrates that hydrogen powered fleet development is an appropriate safe, and effective strategy for improvement of urban air quality. It further demonstrates that continued technological development and cost reduction will make such implementation competitive. (Author)

Hydrogen storage in graphite nanofibers: effect of synthesis catalyst and pretreatment conditions.

Science.gov (United States)

Lueking, Angela D; Yang, Ralph T; Rodriguez, Nelly M; Baker, R Terry K

2004-02-03

A series of graphite nanofibers (GNFs) that were subjected to various pretreatments were used to determine how modifications in the carbon structure formed during either synthesis or pretreatment steps results in active or inactive materials for hydrogen storage. The nanofibers possessing a herringbone structure and a high degree of defects were found to exhibit the best performance for hydrogen storage. These materials were exposed to several pretreatment procedures, including oxidative, reductive, and inert environments. Significant hydrogen storage levels were found for several in situ pretreatments. Examination of the nanofibers by high-resolution transmission electron microscopy (TEM) after pretreatment and subsequent hydrogen storage revealed the existence of edge attack and an enhancement in the generation of structural defects. These findings suggest that pretreatment in certain environments results in the creation of catalytic sites that are favorable toward hydrogen storage. The best pretreatment resulted in a 3.8% hydrogen release after exposure at 69 bar and room temperature.

Hydrogen safety

International Nuclear Information System (INIS)

Frazier, W.R.

1991-01-01

The NASA experience with hydrogen began in the 1950s when the National Advisory Committee on Aeronautics (NACA) research on rocket fuels was inherited by the newly formed National Aeronautics and Space Administration (NASA). Initial emphasis on the use of hydrogen as a fuel for high-altitude probes, satellites, and aircraft limited the available data on hydrogen hazards to small quantities of hydrogen. NASA began to use hydrogen as the principal liquid propellant for launch vehicles and quickly determined the need for hydrogen safety documentation to support design and operational requirements. The resulting NASA approach to hydrogen safety requires a joint effort by design and safety engineering to address hydrogen hazards and develop procedures for safe operation of equipment and facilities. NASA also determined the need for rigorous training and certification programs for personnel involved with hydrogen use. NASA's current use of hydrogen is mainly for large heavy-lift vehicle propulsion, which necessitates storage of large quantities for fueling space shots and for testing. Future use will involve new applications such as thermal imaging

NOBLE METAL CHEMISTRY AND HYDROGEN GENERATION DURING SIMULATED DWPF MELTER FEED PREPARATION

Energy Technology Data Exchange (ETDEWEB)

Koopman, D

2008-06-25

Simulations of the Defense Waste Processing Facility (DWPF) Chemical Processing Cell vessels were performed with the primary purpose of producing melter feeds for the beaded frit program plus obtaining samples of simulated slurries containing high concentrations of noble metals for off-site analytical studies for the hydrogen program. Eight pairs of 22-L simulations were performed of the Sludge Receipt and Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) cycles. These sixteen simulations did not contain mercury. Six pairs were trimmed with a single noble metal (Ag, Pd, Rh, or Ru). One pair had all four noble metals, and one pair had no noble metals. One supporting 4-L simulation was completed with Ru and Hg. Several other 4-L supporting tests with mercury have not yet been performed. This report covers the calculations performed on SRNL analytical and process data related to the noble metals and hydrogen generation. It was originally envisioned as a supporting document for the off-site analytical studies. Significant new findings were made, and many previous hypotheses and findings were given additional support as summarized below. The timing of hydrogen generation events was reproduced very well within each of the eight pairs of runs, e.g. the onset of hydrogen, peak in hydrogen, etc. occurred at nearly identical times. Peak generation rates and total SRAT masses of CO{sub 2} and oxides of nitrogen were reproduced well. Comparable measures for hydrogen were reproduced with more variability, but still reasonably well. The extent of the reproducibility of the results validates the conclusions that were drawn from the data.

Hydrogen isotope effect through Pd in hydrogen transport pipe

International Nuclear Information System (INIS)

Tamaki, Masayoshi

1992-01-01

This investigation concerns hydrogen system with hydrogen transport pipes for transportation, purification, isotope separation and storage of hydrogen and its isotopes. A principle of the hydrogen transport pipe (heat pipe having hydrogen transport function) was proposed. It is comprised of the heat pipe and palladium alloy tubes as inlet, outlet, and the separation membrane of hydrogen. The operation was as follows: (1) gas was introduced into the heat pipe through the membrane in the evaporator; (2) the introduced gas was transported toward the condenser by the vapor flow; (3) the transported gas was swept and compressed to the end of the condenser by the vapor pressure; and (4) the compressed gas was exhausted from the heat pipe through the membrane in the condenser. The characteristics of the hydrogen transport pipe were examined for various working conditions. Basic performance concerning transportation, evacuation and compression was experimentally verified. Isotopic dihydrogen gases (H 2 and D 2 ) were used as feed gas for examining the intrinsic performance of the isotope separation by the hydrogen transport pipe. A simulated experiment for hydrogen isotope separation was carried out using a hydrogen-helium gas mixture. The hydrogen transport pipe has a potential for isotope separation and purification of hydrogen, deuterium and tritium in fusion reactor technology. (author)

Production of hydrogen from bio-ethanol in catalytic membrane reactor

International Nuclear Information System (INIS)

Gernot, E.; Aupretre, F.; Deschamps, A.; Etievant, C.; Epron, F.; Marecot, P.; Duprez, D.

2006-01-01

Production of hydrogen from renewable energy sources offers a great potential for CO 2 emission reduction, responsible for global warming. Among renewable energies, liquid biofuels are very convenient hydrogen carriers for decentralized applications such as micro-cogeneration and transports. Ethanol, produced from sugar plants and cereals, allows a reduction of more than 60% of CO 2 emissions in comparison to gasoline. BIOSTAR is an R and D project, co-funded by the French Agency for Environment and Energy Management (ADEME) which aims at developing an efficient source of hydrogen from bio-ethanol, suitable for proton exchange membrane fuel cell systems. The objectives are to obtain, through catalytic process at medium temperature range, an efficient conversion of bio-ethanol into pure hydrogen directly usable for PEMFC. CETH has developed a catalytic membrane reformer (CMR), based on a patented technology, integrating a steam reforming catalyst as well as a combustion catalyst. Both catalysts have been developed and optimized for membrane reactor in partnership with the University of Poitiers. The composite metallic membrane developed by CETH allows hydrogen extraction near the hydrogen production sites, which enhances both efficiency and compactness. (authors)

Commercial Optimization of a 100 kg/day PEM based Hydrogen Generator For Energy and Industrial Applications

International Nuclear Information System (INIS)

Moulthrop, L.; Anderson, E.; Chow, O.; Friedland, R.; Maloney, T.; Schiller, M.

2006-01-01

Commercial hydrogen generators using PEM water electrolysis are well proven, serving industrial applications worldwide in over 50 countries. Now, market and environmental requirements are converging to demand larger on-site hydrogen generators. North American liquid H 2 shortages, increasing trucking costs, developing economies with no liquid infrastructure, utilities, and forklift fuel cell fueling applications are all working to increase market demand for commercial on-site H 2 generation. These commercial applications may be satisfied by a 100 kg H 2 /day module; this platform can be the pathway towards a 500 kg H 2 /day generator desired for small fore-court hydrogen vehicle fueling stations. This paper discusses the steps necessary and activities already underway to develop a 100 to 500 kg H 2 /day PEM hydrogen generator platform to meet commercial market cost targets and approach US DoE transportation fueling cost targets. (authors)

Realizing nanographene activated by a vacancy to solve hydrogen storage problem

Science.gov (United States)

Sunnardianto, Gagus Ketut; Maruyama, Isao; Kusakabe, Koichi

We found a triply hydrogenated vacancy (V111) in nanographene reduces an activation barrier of adsorption-desorption process in both ways in an equal manner from the known values for pristine graphene as well as those of other hydrogenated vacancies of graphene. This finding may give a key to overcome existing problems in the hydrogen uptake and release processes in known hydrogen storage materials, e.g. graphene and organic hydrides (OHs) in near ambient operation temperature. In this study, we used DFT-NEB simulation to estimate the barrier height, which is supported by realized real experiments. We consider a nanographene molecule (VANG) which contains V111 with armchair structure at the periphery. We found interesting feature in comparable values of energy barriers for both hydrogen uptake and release, where hydrogenation process is even a little bit endothermic and dehydrogenation is a little but exothermic nature. Thus, this material structure acts as ``self-catalytic properties'', which has an important role in reducing an energy barrier and as a trapping site for hydrogen serving a new material prevailing other hopeful candidates. The work is supported by JSPS KAKENHI in Science of Atomic Layers\\x9D.

Surveillance of Site A and Plot M, Report for 2008.

Energy Technology Data Exchange (ETDEWEB)

Golchert, N. W.

2009-05-07

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for Calendar Year 2008 are presented. Based on the results of the 1976-1978 radiological characterization of the site, a determination was made that a surveillance program be established. The characterization study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby hand pumped picnic wells. The current surveillance program began in 1980 and consists of sample collection and analysis of surface and subsurface water. The results of the analyses are used to (1) monitor the migration pathway of hydrogen-3 contaminated water from the burial ground (Plot M) to the hand-pumped picnic wells, (2) establish if other buried radionuclides have migrated, and (3) monitor for the presence of radioactive materials in the environment of the area. Hydrogen-3 in the Red Gate Woods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Hydrogen-3 continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity.

Surveillance of Site A and Plot M, Report for 2009.

Energy Technology Data Exchange (ETDEWEB)

Golchert, N. W.

2010-04-21

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for Calendar Year 2009 are presented. Based on the results of the 1976-1978 radiological characterization of the site, a determination was made that a surveillance program be established. The characterization study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby hand-pumped picnic wells. The current surveillance program began in 1980 and consists of sample collection and analysis of surface and subsurface water. The results of the analyses are used to monitor the migration pathway of hydrogen-3 contaminated water from the burial ground (Plot M) to the hand-pumped picnic wells and monitor for the presence of radioactive materials in the environment of the area. Hydrogen-3 in the Red Gate Woods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Hydrogen-3 continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity.

Surveillance of Site A and Plot M report for 2010.

Energy Technology Data Exchange (ETDEWEB)

Golchert, N. W. (ESQ)

2011-05-31

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for Calendar Year 2010 are presented. Based on the results of the 1976-1978 radiological characterization of the site, a determination was made that a surveillance program be established. The characterization study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby hand-pumped picnic wells. The current surveillance program began in 1980 and consists of sample collection and analysis of surface and subsurface water. The results of the analyses are used to monitor the migration pathway of hydrogen-3 contaminated water from the burial ground (Plot M) to the hand-pumped picnic wells and monitor for the presence of radioactive materials in the environment of the area. Hydrogen-3 in the Red Gate Woods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Hydrogen-3 continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity.

Surveillance of Site A and Plot M - Report for 2006.

Energy Technology Data Exchange (ETDEWEB)

Golchert, N. W.; ESH/QA Oversight

2007-05-07

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for Calendar Year 2006 are presented. Based on the results of the 1976-1978 radiological characterization of the site, a determination was made that a surveillance program be established. The characterization study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby hand-pumped picnic wells. The current surveillance program began in 1980 and consists of sample collection and analysis of surface and subsurface water. The results of the analyses are used to (1) monitor the migration pathway of water from the burial ground (PlotM) to the hand pumped picnic wells, (2) establish if buried radionuclides other than hydrogen-3 have migrated, and (3) monitor the presence of radioactive and chemically hazardous materials in the environment of the area. Hydrogen-3 in the Red GateWoods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Hydrogen-3 continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity.

Surveillance of Site A and Plot M - Report for 2005.

Energy Technology Data Exchange (ETDEWEB)

Golchert, N. W.; ESH/QA Oversight

2006-04-10

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for Calendar Year 2005 are presented. Based on the results of the 1976-1978 radiological characterization of the site, a determination was made that a surveillance program be established. The characterization study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby handpumped picnic wells. The current surveillance program began in 1980 and consists of sample collection and analysis of surface and subsurface water. The results of the analyses are used to (1) monitor the migration pathway of water from the burial ground (Plot M) to the handpumped picnic wells, (2) establish if buried radionuclides other than hydrogen-3 have migrated, and (3) monitor the presence of radioactive and chemically hazardous materials in the environment of the area. Hydrogen-3 in the Red Gate Woods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Hydrogen-3 continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity.

Hydrogen adsorption-mediated synthesis of concave Pt nanocubes and their enhanced electrocatalytic activity

Science.gov (United States)

Lu, Bang-An; Du, Jia-Huan; Sheng, Tian; Tian, Na; Xiao, Jing; Liu, Li; Xu, Bin-Bin; Zhou, Zhi-You; Sun, Shi-Gang

2016-06-01

Concave nanocubes are enclosed by high-index facets and have negative curvature; they are expected to have enhanced reactivity, as compared to nanocubes with flat surfaces. Herein, we propose and demonstrate a new strategy for the synthesis of concave Pt nanocubes with {hk0} high-index facets, by using a hydrogen adsorption-mediated electrochemical square-wave potential method. It was found that Pt atoms prefer to deposit on edge sites rather than terrace sites on Pt surfaces with intensive hydrogen adsorption, resulting in the formation of concave structures. The as-prepared concave Pt nanocubes exhibit enhanced catalytic activity and stability towards oxidation of ethanol and formic acid in acidic solutions, compared to commercial Pt/C catalysts.Concave nanocubes are enclosed by high-index facets and have negative curvature; they are expected to have enhanced reactivity, as compared to nanocubes with flat surfaces. Herein, we propose and demonstrate a new strategy for the synthesis of concave Pt nanocubes with {hk0} high-index facets, by using a hydrogen adsorption-mediated electrochemical square-wave potential method. It was found that Pt atoms prefer to deposit on edge sites rather than terrace sites on Pt surfaces with intensive hydrogen adsorption, resulting in the formation of concave structures. The as-prepared concave Pt nanocubes exhibit enhanced catalytic activity and stability towards oxidation of ethanol and formic acid in acidic solutions, compared to commercial Pt/C catalysts. Electronic supplementary information (ESI) available: Details of DFT calculation, SEM images of concave Pt nanocubes, mass activity and stability characterization of the catalysts. See DOI: 10.1039/c6nr02349e

Intramolecular Hydrogen Bonding and Conformational Preferences of Arzanol—An Antioxidant Acylphloroglucinol

Directory of Open Access Journals (Sweden)

Liliana Mammino

2017-08-01

Full Text Available Arzanol is a naturally-occurring prenylated acylphloroglucinol isolated from Helichrysum italicum and exhibiting anti-oxidant, antibiotic and antiviral activities. The molecule contains an α-pyrone moiety attached to the phloroglucinol moiety through a methylene bridge. The presence of several hydrogen bond donor or acceptor sites makes intramolecular hydrogen bonding patterns the dominant stabilising factor. Conformers with all the possible different hydrogen bonding patterns were calculated at the HF/6-31G(d,p and DFT/B3LYP/6-31+G(d,p levels with fully relaxed geometry in vacuo and in three solvents—chloroform, acetonitrile and water (these levels being chosen to enable comparisons with previous studies on acylphloroglucinols. Calculations in solution were performed with the Polarisable Continuum Model. The results show that the lowest energy conformers have the highest number of stronger intramolecular hydrogen bonds. The influence of intramolecular hydrogen bonding patterns on the other molecular properties is also analysed.

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

International Nuclear Information System (INIS)

Brown, Craig M; Liu Yun; Yildirim, Taner; Peterson, Vanessa K; Kepert, Cameron J

2009-01-01

Hydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu 3 (1,3,5-benzenetricarboxylate) 2 ), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site; this explains the relatively high binding energies and short H 2 -metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H 2 molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H 2 has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed.

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

Energy Technology Data Exchange (ETDEWEB)

Brown, Craig M; Liu Yun; Yildirim, Taner [National Institute of Standards and Technology Center for Neutron Research, 100 Bureau Drive, MS 6102 (United States); Peterson, Vanessa K [Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, NSW 2234 (Australia); Kepert, Cameron J [School of Chemistry, The University of Sydney, NSW 2006 (Australia)], E-mail: craig.brown@nist.gov

2009-05-20

Hydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu{sub 3}(1,3,5-benzenetricarboxylate){sub 2}), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site; this explains the relatively high binding energies and short H{sub 2}-metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H{sub 2} molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H{sub 2} has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed.

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

Science.gov (United States)

Brown, Craig M.; Liu, Yun; Yildirim, Taner; Peterson, Vanessa K.; Kepert, Cameron J.

2009-05-01

Hydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu3(1,3,5-benzenetricarboxylate)2), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site; this explains the relatively high binding energies and short H2-metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H2 molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H2 has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed.

Hydrogen production with fully integrated fuel cycle gas and vapour core reactors

International Nuclear Information System (INIS)

Anghaie, S.; Smith, B.

2004-01-01

This paper presents results of a conceptual design study involving gas and vapour core reactors (G/VCR) with a combined scheme to generate hydrogen and power. The hydrogen production schemes include high temperature electrolysis as well as two dominant thermochemical hydrogen production processes. Thermochemical hydrogen production processes considered in this study included the calcium-bromine process and the sulphur-iodine processes. G/VCR systems are externally reflected and moderated nuclear energy systems fuelled by stable uranium compounds in gaseous or vapour phase that are usually operated at temperatures above 1500 K. A gas core reactor with a condensable fuel such as uranium tetrafluoride (UF 4 ) or a mixture of UF 4 and other metallic fluorides (BeF 2 , LiF, KF, etc.) is commonly known as a vapour core reactor (VCR). The single most relevant and unique feature of gas/vapour core reactors is that the functions of fuel and coolant are combined into one. The reactor outlet temperature is not constrained by solid fuel-cladding temperature limits. The maximum fuel/working fluid temperature in G/VCR is only constrained by the reactor vessel material limits, which is far less restrictive than the fuel clad. Therefore, G/VCRs can potentially provide the highest reactor and cycle temperature among all existing or proposed fission reactor designs. Gas and vapour fuel reactors feature very low fuel inventory and fully integrated fuel cycle that provide for exceptional sustainability and safety characteristics. With respect to fuel utilisation, there is no fuel burn-up limit for gas core reactors due to continuous recycling of the fuel. Owing to the flexibility in nuclear design characteristics of cavity reactors, a wide range of conversion ratio from completely burner to breeder is achievable. The continuous recycling of fuel in G/VCR systems allow for complete burning of actinides without removing and reprocessing of the fuel. The only waste products at the back

Future hydrogen markets for large-scale hydrogen production systems

International Nuclear Information System (INIS)

Forsberg, Charles W.

2007-01-01

The cost of delivered hydrogen includes production, storage, and distribution. For equal production costs, large users (>10 6 m 3 /day) will favor high-volume centralized hydrogen production technologies to avoid collection costs for hydrogen from widely distributed sources. Potential hydrogen markets were examined to identify and characterize those markets that will favor large-scale hydrogen production technologies. The two high-volume centralized hydrogen production technologies are nuclear energy and fossil energy with carbon dioxide sequestration. The potential markets for these technologies are: (1) production of liquid fuels (gasoline, diesel and jet) including liquid fuels with no net greenhouse gas emissions and (2) peak electricity production. The development of high-volume centralized hydrogen production technologies requires an understanding of the markets to (1) define hydrogen production requirements (purity, pressure, volumes, need for co-product oxygen, etc.); (2) define and develop technologies to use the hydrogen, and (3) create the industrial partnerships to commercialize such technologies. (author)

Hydrogen embrittlement due to hydrogen-inclusion interactions

International Nuclear Information System (INIS)

Yu, H.Y.; Li, J.C.M.

1976-01-01

Plastic flow around inclusions creates elastic misfit which attracts hydrogen towards the regions of positive dilatation. Upon decohesion of the inclusion-matrix interface, the excess hydrogen escapes into the void and can produce sufficient pressure to cause void growth by plastic deformation. This mechanism of hydrogen embrittlement can be used to understand the increase of ductility with temperature, the decrease of ductility with hydrogen content, and the increase of ductility with the ultimate strength of the matrix. An examination of the effect of the shape of spheroid inclusion reveals that rods are more susceptible to hydrogen embrittlement than disks. The size of the inclusion is unimportant while the volume fraction of inclusions plays the usual role

The Importance of Mars Samples in Constraining the Geological and Geophysical Processes on Mars and the Nature of its Crust, Mantle, and Core

Science.gov (United States)

iMOST Team; Herd, C. D. K.; Ammannito, E.; Anand, M.; Debaille, V.; Hallis, L. J.; McCubbin, F. M.; Schmitz, N.; Usui, T.; Weiss, B. P.; Altieri, F.; Amelin, Y.; Beaty, D. W.; Benning, L. G.; Bishop, J. L.; Borg, L. E.; Boucher, D.; Brucato, J. R.; Busemann, H.; Campbell, K. A.; Carrier, B. L.; Czaja, A. D.; Des Marais, D. J.; Dixon, M.; Ehlmann, B. L.; Farmer, J. D.; Fernandez-Remolar, D. C.; Fogarty, J.; Glavin, D. P.; Goreva, Y. S.; Grady, M. M.; Harrington, A. D.; Hausrath, E. M.; Horgan, B.; Humayun, M.; Kleine, T.; Kleinhenz, J.; Mangold, N.; Mackelprang, R.; Mayhew, L. E.; McCoy, J. T.; McLennan, S. M.; McSween, H. Y.; Moser, D. E.; Moynier, F.; Mustard, J. F.; Niles, P. B.; Ori, G. G.; Raulin, F.; Rettberg, P.; Rucker, M. A.; Sefton-Nash, E.; Sephton, M. A.; Shaheen, R.; Shuster, D. L.; Siljestrom, S.; Smith, C. L.; Spry, J. A.; Steele, A.; Swindle, T. D.; ten Kate, I. L.; Tosca, N. J.; Van Kranendonk, M. J.; Wadhwa, M.; Werner, S. C.; Westall, F.; Wheeler, R. M.; Zipfel, J.; Zorzano, M. P.

2018-04-01

We present the main sample types from any potential Mars Sample Return landing site that would be required to constrain the geological and geophysical processes on Mars, including the origin and nature of its crust, mantle, and core.

Hydrogen utilization potential in subsurface sediments

Directory of Open Access Journals (Sweden)

Rishi Ram Adhikari

2016-01-01

Full Text Available Subsurface microbial communities undertake many terminal electron-accepting processes, often simultaneously. Using a tritium-based assay, we measured the potential hydrogen oxidation catalyzed by hydrogenase enzymes in several subsurface sedimentary environments (Lake Van, Barents Sea, Equatorial Pacific and Gulf of Mexico with different predominant electron-acceptors. Hydrogenases constitute a diverse family of enzymes expressed by microorganisms that utilize molecular hydrogen as a metabolic substrate, product or intermediate. The assay reveals the potential for utilizing molecular hydrogen and allows qualitative detection of microbial activity irrespective of the predominant electron-accepting process. Because the method only requires samples frozen immediately after recovery, the assay can be used for identifying microbial activity in subsurface ecosystems without the need to preserve live material.We measured potential hydrogen oxidation rates in all samples from multiple depths at several sites that collectively span a wide range of environmental conditions and biogeochemical zones. Potential activity normalized to total cell abundance ranges over five orders of magnitude and varies, dependent upon the predominant terminal electron acceptor. Lowest per-cell potential rates characterize the zone of nitrate reduction and highest per-cell potential rates occur in the methanogenic zone. Possible reasons for this relationship to predominant electron acceptor include (i increasing importance of fermentation in successively deeper biogeochemical zones and (ii adaptation of H2ases to successively higher concentrations of H2 in successively deeper zones.

High-Sulfur-Vacancy Amorphous Molybdenum Sulfide as a High Current Electrocatalyst in Hydrogen Evolution

KAUST Repository

Lu, Ang-Yu

2016-08-31

The remote hydrogen plasma is able to create abundant S-vacancies on amorphous molybdenum sulfide (a-MoSx) as active sites for hydrogen evolution. The results demonstrate that the plasma-treated a-MoSx exhibits superior performance and higher stability than Pt in a proton exchange membrane based electrolyzers measurement as a proof-of-concept of industrial application.

Hydrogen molecules and hydrogen-related defects in crystalline silicon

OpenAIRE

Fukata, N.; Sasak, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-01-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydro...

Effects of dimethyl sulfoxide on the hydrogen bonding structure and ...

Indian Academy of Sciences (India)

School of Basic Sciences, Indian Institute of Technology, Bhubaneswar 751 013, India e-mail: .... molecules are modeled by the 4-site P2 model of Luzar and Chandler9 which ..... lifetime of hydrogen bond acceptance by carbonyl oxy-.

Why hydrogen; Pourquoi l'hydrogene?

Energy Technology Data Exchange (ETDEWEB)

NONE

2004-02-01

The energy consumption increase and the associated environmental risks, led to develop new energy sources. The authors present the potentialities of the hydrogen in this context of energy supply safety. They detail the today market and the perspectives, the energy sources for the hydrogen production (fossils, nuclear and renewable), the hydrogen transport, storage, distribution and conversion, the application domains, the associated risks. (A.L.B.)

Dynamics of dissociative adsorption of hydrogen on Ni(100)

International Nuclear Information System (INIS)

Hamza, A.V.; Madix, R.J.

1985-01-01

Nearly monoenergetic beams of hydrogen and deuterium were used to determine dissociative sticking probabilities for H 2 and D 2 on Ni(100) at various energies. Variation of the surface temperature between 90 and 300 K had no effect on the dissociative sticking probability of H 2 at 3.6 and 5.8 kJ/mol incident beam energy, indicating a direct mechanism of dissociation. A four fold increase in the initial dissociative sticking probability for H 2 from 0.2 to 0.8 was observed by increasing the translational kinetic energy from 0.7 to 7.0 kJ/mol. The initial dissociative sticking probability for D 2 was slightly lower, increasing from 0.15 to 0.75 with increasing translational kinetic energy from 1.3 to 10.5 kJ/mol. The form of the increase with kinetic energy was explained by tunnelling through a low activation barrier, accounting as well for the high dissociation probability at low kinetic energies. The dissociative sticking probability decreased with hydrogen or deuterium adatom coverage at all energies. The decline in sticking probability with hydrogen coverage was fit to a s(theta) = s 0 (1 - a theta)/sup n/ functional form. From this relationship it was deduced that hydrogen adatoms block only single sites and that four vacant sites are needed for dissociation. The dissociative sticking probability for H 2 declined precipitously from 0.77 to 0.16 with oxygen adatom coverage from 0 to 5% of a monolayer at a translational energy of 9.6 kJ.mol. 36 references, 8 figures

Characterizations of Hydrogen Energy Technologies

Energy Technology Data Exchange (ETDEWEB)

Energetics Inc

2003-04-01

In 1996, Dr. Ed Skolnik of Energetics, Incorporated, began a series of visits to the locations of various projects that were part of the DOE Hydrogen Program. The site visits/evaluations were initiated to help the DOE Program Management, which had limited time and limited travel budgets, to get a detailed snapshot of each project. The evaluations were soon found to have other uses as well: they provided reviewers on the annual Hydrogen Program Peer Review Team with an in-depth look at a project--something that is lacking in a short presentation--and also provided a means for hydrogen stakeholders to learn about the R&D that the Hydrogen Program is sponsoring. The visits were conducted under several different contract mechanisms, at project locations specified by DOE Headquarters Program Management, Golden Field Office Contract Managers, or Energetics, Inc., or through discussion by some or all of the above. The methodology for these site-visit-evaluations changed slightly over the years, but was fundamentally as follows: Contact the Principal Investigator (PI) and arrange a time for the visit; Conduct a literature review. This would include a review of the last two or three years of Annual Operating Plan submittals, monthly reports, the paper submitted with the last two or three Annual Peer Review, published reviewers' consensus comments from the past few years, publications in journals, and journal publications on the same or similar topics by other researchers; Send the PI a list of questions/topics about a week ahead of time, which we would discuss during the visit. The types of questions vary depending on the project, but include some detailed technical questions that delve into some fundamental scientific and engineering issues, and also include some economic and goal-oriented topics; Conduct the site-visit itself including--Presentations by the PI and/or his staff. This would be formal in some cases, informal in others, and merely a &apos

Multi-objective technico-economic optimization of energy conversion systems: hydrogen and electricity cogeneration from Generation IV nuclear reactor

International Nuclear Information System (INIS)

Gomez, A.

2008-01-01

With the increase in environmental considerations, such as the control of greenhouse emissions, and with the decrease in the fossil energy resources, hydrogen is currently considered as a promising energy vector. One of the main technological challenges of a future hydrogen economy is its large scale production without fossil fuel emissions. Under this context, nuclear energy is particularly adapted for hydrogen massive production by thermochemical cycles or high temperature electrolysis. One of the selected nuclear systems is the Very High Temperature Reactor (950 C/1200 C), cooled with helium, and dedicated to hydrogen production or to hydrogen electricity cogeneration. The main objective of this investigation, within the framework of a collaboration between CEA, French Atomic Agency (Cadarache) and LGC (Toulouse), consists in defining a technico-economic optimization methodology of electricity-hydrogen cogeneration systems, in order to identify and propose promising development strategies. Among the massive production processes of hydrogen, the thermochemical cycle Iodine-Sulphur has been considered. Taking into account the diversity of the used energies (i.e., heat and electricity) on the one hand and of the produced energies (hydrogen and electricity) on the other hand of the studied cogeneration system, an exergetic approach has been developed due to its ability to consider various energy forms on the same thermodynamical basis. The CYCLOP software tool (CEA) is used for the thermodynamic modelling of these systems. The economic criterion, calculated using the SEMER software tool (CEA), is based on the minimization of the total production site cost over its lifespan i.e., investment, operating costs and nuclear fuel cost. Capital investment involves the development of cost functions adapted to specific technologies and their specific operating conditions. The resulting optimization problems consist in maximizing the energy production, while minimizing the

Visualization of hydrogen gas evolution during deformation and fracture in SCM 440 steel with different tempering conditions

Energy Technology Data Exchange (ETDEWEB)

Horikawa, Keitaro, E-mail: horikawa@me.es.osaka-u.ac.jp [Department of Mechanical Science and Bioengineering, School of Engineering Science, Osaka University, Toyonaka 560-8531 (Japan); Ando, Nobuaki; Kobayashi, Hidetoshi [Department of Mechanical Science and Bioengineering, School of Engineering Science, Osaka University, Toyonaka 560-8531 (Japan); Urushihara, Wataru [Surface Design and Corrosion Research Section, Materials Research Laboratory, Kobe Steel, Ltd., Kobe 651-2271 (Japan)

2012-02-01

Highlights: Black-Right-Pointing-Pointer We visualize emission sites of hydrogen atoms on the microstructures during deformation. Black-Right-Pointing-Pointer Hydrogen atoms are emitted from slip lines and inclusions when deformed. Black-Right-Pointing-Pointer We show the sequence of hydrogen gas evolution during deformation. Black-Right-Pointing-Pointer Hydrogen evolution amount will increase if the steels with high strength are tested. - Abstract: In the present study, the hydrogen gas evolution behavior was investigated in SCM 440 steel by using a hydrogen microprint technique (HMT) and a testing machine equipped with a quadrupole mass spectrometer (QMS) in a ultrahigh vacuum (UHV) atmosphere. SCM 440 steels prepared by varying the tempering temperature over the range 200-700 Degree-Sign C were evaluated in order to elucidate the relationship between the hydrogen gas evolution and the tempered microstructures in the deformation. Cathodic hydrogen charging was carried out with a current density of 100 A/m{sup 2} for 1 h at room temperature. For comparison, a tensile specimen was prepared without hydrogen charging. The HMT showed that silver particles, which are indicative of the hydrogen emission sites, were present mainly in the matrix as well as on the slip lines after the deformation. It is believed that the silver particles on the slip lines represent the effect of hydrogen transportation due to mobile dislocations. In addition, accumulation of silver particles around non-metallic inclusions such as Al{sub 2}O{sub 3} was also identified. This tendency was observed for different tempering conditions. From the relationship between the stress-strain curves and the hydrogen evolution, determined by using QMS under a UHV atmosphere, it was found that the hydrogen gas evolution behavior varied with the deformation stage.

Hydrogen Embrittlement

Science.gov (United States)

Woods, Stephen; Lee, Jonathan A.

2016-01-01

Hydrogen embrittlement (HE) is a process resulting in a decrease in the fracture toughness or ductility of a metal due to the presence of atomic hydrogen. In addition to pure hydrogen gas as a direct source for the absorption of atomic hydrogen, the damaging effect can manifest itself from other hydrogen-containing gas species such as hydrogen sulfide (H2S), hydrogen chloride (HCl), and hydrogen bromide (HBr) environments. It has been known that H2S environment may result in a much more severe condition of embrittlement than pure hydrogen gas (H2) for certain types of alloys at similar conditions of stress and gas pressure. The reduction of fracture loads can occur at levels well below the yield strength of the material. Hydrogen embrittlement is usually manifest in terms of singular sharp cracks, in contrast to the extensive branching observed for stress corrosion cracking. The initial crack openings and the local deformation associated with crack propagation may be so small that they are difficult to detect except in special nondestructive examinations. Cracks due to HE can grow rapidly with little macroscopic evidence of mechanical deformation in materials that are normally quite ductile. This Technical Memorandum presents a comprehensive review of experimental data for the effects of gaseous Hydrogen Environment Embrittlement (HEE) for several types of metallic materials. Common material screening methods are used to rate the hydrogen degradation of mechanical properties that occur while the material is under an applied stress and exposed to gaseous hydrogen as compared to air or helium, under slow strain rates (SSR) testing. Due to the simplicity and accelerated nature of these tests, the results expressed in terms of HEE index are not intended to necessarily represent true hydrogen service environment for long-term exposure, but rather to provide a practical approach for material screening, which is a useful concept to qualitatively evaluate the severity of

Constraining Primordial Black Holes with the EDGES 21-cm Absorption Signal arXiv

CERN Document Server

Hektor, Andi; Marzola, Luca; Raidal, Martti; Vaskonen, Ville; Veermäe, Hardi

The EDGES experiment has recently measured an anomalous global 21-cm spectrum due to hydrogen absorptions at redshifts of about $z\\sim 17$. Model independently, the unusually low temperature of baryons probed by this observable sets strong constraints on any physical process that transfers energy into the baryonic environment at such redshifts. Here we make use of the 21-cm spectrum to derive bounds on the energy injection due to a possible population of ${\\cal O}(1-100) M_\\odot$ primordial black holes, which induce a wide spectrum of radiation during the accretion of the surrounding gas. After calculating the total radiative intensity of a primordial black hole population, we estimate the amount of heat and ionisations produced in the baryonic gas and compute the resulting thermal history of the Universe with a modified version of RECFAST code. Finally, by imposing that the temperature of the gas at $z\\sim 17$ does not exceed the indications of EDGES, we constrain the possible abundance of primordial black h...

Case Studies of integrated hydrogen systems. International Energy Agency Hydrogen Implementing Agreement, Final report for Subtask A of task 11 - Integrated Systems

Energy Technology Data Exchange (ETDEWEB)

Schucan, T. [Paul Scherrer Inst., Villigen PSI (Switzerland)

1999-12-31

Within the framework of the International Energy Agency Hydrogen Implementing Agreement, Task 11 was undertaken to develop tools to assist in the design and evaluation of existing and potential hydrogen demonstration projects. Emphasis was placed on integrated systems, from input energy to hydrogen end use. Included in the PDF document are the Executive Summary of the final report and the various case studies. The activities of task 11 were focused on near- and mid-term applications, with consideration for the transition from fossil-based systems to sustainable hydrogen energy systems. The participating countries were Canada, Italy, Japan, the Netherlands, Spain, Switzerland and the United States. In order for hydrogen to become a competitive energy carrier, experience and operating data need to be generated and collected through demonstration projects. A framework of scientific principles, technical expertise, and analytical evaluation and assessment needed to be developed to aid in the design and optimization of hydrogen demonstration projects to promote implementation. The task participants undertook research within the framework of three highly coordinated subtasks that focused on the collection and critical evaluation of data from existing demonstration projects around the world, the development and testing of computer models of hydrogen components and integrated systems, and the evaluation and comparison of hydrogen systems. While the Executive Summary reflects work on all three subtasks, this collection of chapters refers only to the work performed under Subtask A. Ten projects were analyzed and evaluated in detail as part of Subtask A, Case Studies. The projects and the project partners were: Solar Hydrogen Demonstration Project, Solar-Wasserstoff-Bayern, Bayernwerk, BMW, Linde, Siemens (Germany); Solar Hydrogen Plant on Residential House, M. Friedli (Switzerland); A.T. Stuart Renewable Energy Test Site; Stuart Energy Systems (Canada); PHOEBUS Juelich

Emergence of a High-Temperature Superconductivity in Hydrogen Cycled pd Compounds as AN Evidence for Superstoihiometric H/d Sites

Science.gov (United States)

Lipson, Andrei; Castano, Carlos; Miley, George; Lipson, Andrei; Lyakhov, Boris; Mitin, Alexander

2006-02-01

Transport and magnetic properties of hydrogen cycled PdHx and Pd/PdO:Hx (x ~ (4/6) × 10-4) nano-composite consisting of a Pd matrix with hydrogen trapped inside dislocation cores have been studied. The results suggest emergence of a high-temperature superconductivity state of a condensed hydrogen phase confined inside deep dislocation cores in the Pd matrix. The possible role of hydrogen/deuterium filled dislocation nano-tubes is discussed. These dislocation cores could be considered as active centers of LENR triggering due to (i) short D-D separation distance (~Bohr radius); (ii) high-local D-loading in the Pd and the corresponding effective lattice compression; (iii) a large optic phonon energy resulting in a most effective lattice-nuclei energy transfer.

Integrating large-scale cogeneration of hydrogen and electricity from wind and nuclear sources (NUWINDTM)

International Nuclear Information System (INIS)

Miller, A. I.; Duffey, R. B.

2008-01-01

As carbon-free fuels, hydrogen and electricity are headed for major roles in replacing hydrocarbons as the world constrains carbon dioxide (CO 2 ) emissions. This will apply particularly to the transport sector. A general trend toward electric drive on-board vehicles is already evident and hydrogen converted to electricity by a fuel cell is likely to be a major source of on-board electricity. The major car manufacturers continue to invest heavily in this option and significant government initiatives in both the USA and Canada are beginning demonstration deployments of the infrastructure needed for hydrogen refueling. However, early adoption of hydrogen as a transport fuel may well be concentrated on heavy-duty transportation: trains, ships and trucks, where battery storage of electricity is unlikely to be practical. But both hydrogen and electricity are secondary fuels and are only effective if the source of the primary energy is a low CO 2 emitter such as nuclear and wind. A competitive cost is also essential and, to achieve this, one must rely on off-peak electricity prices. This paper examines historical data for electricity prices and the actual output of the main wind farms in Ontario to show how nuclear and wind can be combined to generate hydrogen by water electrolysis at prices that are competitive with fossil-based hydrogen production. The NuWind TM concept depends on operating electrolysis cells over an extended range of current densities to accommodate the inherent variability of wind and of electricity prices as they vary in open markets. The cost of co-producing hydrogen with electricity originating from nuclear plants (80%) and from wind turbines (20%) is very close to that of production from a constantly available electricity source. In contrast, the price of hydrogen produced using electricity from wind alone is estimated to cost about $1500/tonne more than hydrogen from NuWind or nuclear alone because the electrolysis facility must be much larger

A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

International Nuclear Information System (INIS)

Hu, Zi-Yu; Shao, Xiaohong; Wang, Da; Liu, Li-Min; Johnson, J. Karl

2014-01-01

First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN) x C 1−x complexes with x = 1, 0.25, 0.5, 0.75, 0, and B 0.125 C 0.875 . The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN) x C 1−x complexes are systematically discussed. The most stable adsorption sites were affected by the charge localization, and the hydrogen molecules were favorably located above the C-C bonds beside the Li atom. The results show that the nitrogen atoms in the substrate planes could increase the hybridization between the 2p orbitals of Li and the orbitals of H 2 . The results revealed that the (BN) x C 1−x complexes not only have good thermal stability but they also exhibit a high hydrogen storage of 8.7% because of their dehydrogenation ability

Fuel Cell and Hydrogen Technology Validation | Hydrogen and Fuel Cells |

Science.gov (United States)

NREL Fuel Cell and Hydrogen Technology Validation Fuel Cell and Hydrogen Technology Validation The NREL technology validation team works on validating hydrogen fuel cell electric vehicles; hydrogen fueling infrastructure; hydrogen system components; and fuel cell use in early market applications such as

Hydrogen program overview

Energy Technology Data Exchange (ETDEWEB)

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

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.

The prospects for hydrogen as an energy carrier: an overview of hydrogen energy and hydrogen energy systems

International Nuclear Information System (INIS)

Rosen, Marc A.; Koohi-Fayegh, Seama

2016-01-01

Hydrogen is expected to play a key role as an energy carrier in future energy systems of the world. As fossil-fuel supplies become scarcer and environmental concerns increase, hydrogen is likely to become an increasingly important chemical energy carrier and eventually may become the principal chemical energy carrier. When most of the world's energy sources become non-fossil based, hydrogen and electricity are expected to be the two dominant energy carriers for the provision of end-use services. In such a ''hydrogen economy,'' the two complementary energy carriers, hydrogen and electricity, are used to satisfy most of the requirements of energy consumers. A transition era will bridge the gap between today's fossil-fuel economy and a hydrogen economy, in which non-fossil-derived hydrogen will be used to extend the lifetime of the world's fossil fuels - by upgrading heavy oils, for instance - and the infrastructure needed to support a hydrogen economy is gradually developed. In this paper, the role of hydrogen as an energy carrier and hydrogen energy systems' technologies and their economics are described. Also, the social and political implications of hydrogen energy are examined, and the questions of when and where hydrogen is likely to become important are addressed. Examples are provided to illustrate key points. (orig.)

Bio-Prospecting for Improved Hydrogen-Producing Organisms

Science.gov (United States)

2011-06-01

including soil, sediment, seawater, thermophilic compost, and geothermal sites. Cyanobacterial production of hydrogen and oxygen in natural habitats...Berelson and Corsetti at USC-, experiments were conducted to analyze the hydrogenase enzymes and microbial community of a novel cyanobacterially...another. Future work should involve rate and flux experiments, further investigation of the hydrogenase enzymes involved and follow up work with D:H ratio

Hydrogen economy

Energy Technology Data Exchange (ETDEWEB)

Pahwa, P.K.; Pahwa, Gulshan Kumar

2013-10-01

In the future, our energy systems will need to be renewable and sustainable, efficient and cost-effective, convenient and safe. Hydrogen has been proposed as the perfect fuel for this future energy system. The availability of a reliable and cost-effective supply, safe and efficient storage, and convenient end use of hydrogen will be essential for a transition to a hydrogen economy. Research is being conducted throughout the world for the development of safe, cost-effective hydrogen production, storage, and end-use technologies that support and foster this transition. This book discusses hydrogen economy vis-a-vis sustainable development. It examines the link between development and energy, prospects of sustainable development, significance of hydrogen energy economy, and provides an authoritative and up-to-date scientific account of hydrogen generation, storage, transportation, and safety.

Hydrogen in trapping states innocuous to environmental degradation of high-strength steels

International Nuclear Information System (INIS)

Takai, Kenichi

2003-01-01

Hydrogen in trapping states innocuous to environmental degradation of the mechanical properties of high-strength steels has been separated and extracted using thermal desorption analysis (TDA) and slow strain rate test (SSRT). The high-strength steel occluding only hydrogen desorbed at low temperature (peak 1), as determined by TDA, decreases in maximum stress and plastic elongation with increasing occlusion time of peak 1 hydrogen. Thus the trapping state of peak 1 hydrogen is directly associated with environmental degradation. The trap activation energy for peak 1 hydrogen is 23.4 kJ/mol, so the peak 1 hydrogen corresponds to weaker binding states and diffusible states at room temperature. In contrast, the high-strength steel occluding only hydrogen desorbed at high temperature (peak 2), by TDA, maintains the maximum stress and plastic elongation in spite of an increasing content of peak 2 hydrogen. This result indicates that the peak 2 hydrogen trapping state is innocuous to environmental degradation, even though the steel occludes a large amount of peak 2 hydrogen. The trap activation energy for peak 2 hydrogen is 65.0 kJ/mol, which indicates a stronger binding state and nondiffusibility at room temperature. The trap activation energy for peak 2 hydrogen suggests that the driving force energy required for stress-induced, diffusion during elastic and plastic deformation, and the energy required for hydrogen dragging by dislocation mobility during plastic deformation are lower than the binding energy between hydrogen and trapping sites. The peak 2 hydrogen, therefore, is believed to not accumulate in front of the crack tip and to not cause environmental degradation in spite of being present in amounts as high as 2.9 mass ppm. (author)

Hydrogen venting characteristics of commercial carbon-composite filters and applications to TRU waste

International Nuclear Information System (INIS)

Callis, E.L.; Marshall, R.S.; Cappis, J.H.

1997-04-01

The generation of hydrogen (by radiolysis) and of other potentially flammable gases in radioactive wastes which are in contact with hydrogenous materials is a source of concern, both from transportation and on-site storage considerations. Because very little experimental data on the generation and accumulation of hydrogen was available in actual waste materials, work was initiated to experimentally determine factors affecting the concentration of hydrogen in the waste containers, such as the hydrogen generation rate, (G-values) and the rate of loss of hydrogen through packaging and commercial filter-vents, including a new design suitable for plastic bags. This report deals only with the venting aspect of the problem. Hydrogen venting characteristics of two types of commercial carbon-composite filter-vents, and two types of PVC bag closures (heat-sealed and twist-and-tape) were measured. Techniques and equipment were developed to permit measurement of the hydrogen concentration in various layers of actual transuranic (TRU) waste packages, both with and without filter-vents. A test barrel was assembled containing known configuration and amounts of TRU wastes. Measurements of the hydrogen in the headspace verified a hydrogen release model developed by Benchmark Environmental Corporation. These data were used to calculate revised wattage Emits for TRU waste packages incorporating the new bag filter-vent

Isolation and characterization of autotrophic, hydrogen-utilizing, perchlorate-reducing bacteria.

Science.gov (United States)

Shrout, Joshua D; Scheetz, Todd E; Casavant, Thomas L; Parkin, Gene F

2005-04-01

Recent studies have shown that perchlorate (ClO(4) (-)) can be degraded by some pure-culture and mixed-culture bacteria with the addition of hydrogen. This paper describes the isolation of two hydrogen-utilizing perchlorate-degrading bacteria capable of using inorganic carbon for growth. These autotrophic bacteria are within the genus Dechloromonas and are the first Dechloromonas species that are microaerophilic and incapable of growth at atmospheric oxygen concentrations. Dechloromonas sp. JDS5 and Dechloromonas sp. JDS6 are the first perchlorate-degrading autotrophs isolated from a perchlorate-contaminated site. Measured hydrogen thresholds were higher than for other environmentally significant, hydrogen-utilizing, anaerobic bacteria (e.g., halorespirers). The chlorite dismutase activity of these bacteria was greater for autotrophically grown cells than for cells grown heterotrophically on lactate. These bacteria used fumarate as an alternate electron acceptor, which is the first report of growth on an organic electron acceptor by perchlorate-reducing bacteria.

Hydrogen detector

International Nuclear Information System (INIS)

Kumagaya, Hiromichi; Yoshida, Kazuo; Sanada, Kazuo; Chigira, Sadao.

1994-01-01

The present invention concerns a hydrogen detector for detecting water-sodium reaction. The hydrogen detector comprises a sensor portion having coiled optical fibers and detects hydrogen on the basis of the increase of light transmission loss upon hydrogen absorption. In the hydrogen detector, optical fibers are wound around and welded to the outer circumference of a quartz rod, as well as the thickness of the clad layer of the optical fiber is reduced by etching. With such procedures, size of the hydrogen detecting sensor portion can be decreased easily. Further, since it can be used at high temperature, diffusion rate is improved to shorten the detection time. (N.H.)

Preparation and spectral properties of europium hydrogen squarate microcrystals

Science.gov (United States)

Kolev, T.; Danchova, N.; Shandurkov, D.; Gutzov, S.

2018-04-01

A simple scheme for preparation of europium hydrogen squarate octahydrate microcrystals, Eu(HSq)3·8H2O is demonstrated. The microcrystalline powders obtained have a potential application as non-centrosymmetric and UV radiation - protective hybrid optical material. The site-symmetry of the Eu - ion is C2V or lower, obtained from diffuse reflectance spectra. The formation of europium hydrogen squarate is supported by IR - spectroscopy, UV-vis spectroscopy, chemical analysis and X-ray diffraction. A detailed analysis of the UV-vis and IR spectra of the micropowders prepared is presented. The reaction between europium oxide and squaric acid leads to formation of microcrystalline plate-like crystals of europium hydrogen squarate Eu(HSq)3·8H2O, a non-centrosymmetric hybrid optical material with a potential application as UV radiation - protective coatings.

Continuation of Sets of Constrained Orbit Segments

DEFF Research Database (Denmark)

Schilder, Frank; Brøns, Morten; Chamoun, George Chaouki

Sets of constrained orbit segments of time continuous flows are collections of trajectories that represent a whole or parts of an invariant set. A non-trivial but simple example is a homoclinic orbit. A typical representation of this set consists of an equilibrium point of the flow and a trajectory...... that starts close and returns close to this fixed point within finite time. More complicated examples are hybrid periodic orbits of piecewise smooth systems or quasi-periodic invariant tori. Even though it is possible to define generalised two-point boundary value problems for computing sets of constrained...... orbit segments, this is very disadvantageous in practice. In this talk we will present an algorithm that allows the efficient continuation of sets of constrained orbit segments together with the solution of the full variational problem....

Cross-correlation cosmography with intensity mapping of the neutral hydrogen 21 cm emission

Science.gov (United States)

Pourtsidou, A.; Bacon, D.; Crittenden, R.

2015-11-01

The cross-correlation of a foreground density field with two different background convergence fields can be used to measure cosmographic distance ratios and constrain dark energy parameters. We investigate the possibility of performing such measurements using a combination of optical galaxy surveys and neutral hydrogen (HI) intensity mapping surveys, with emphasis on the performance of the planned Square Kilometre Array (SKA). Using HI intensity mapping to probe the foreground density tracer field and/or the background source fields has the advantage of excellent redshift resolution and a longer lever arm achieved by using the lensing signal from high redshift background sources. Our results show that, for our best SKA-optical configuration of surveys, a constant equation of state for dark energy can be constrained to ≃8 % for a sky coverage fsky=0.5 and assuming a σ (ΩDE)=0.03 prior for the dark energy density parameter. We also show that using the cosmic microwave background as the second source plane is not competitive, even when considering a COrE-like satellite.

Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase

International Nuclear Information System (INIS)

Langkilde, Annette; Kristensen, Søren M.; Lo Leggio, Leila; Mølgaard, Anne; Jensen, Jan H.; Houk, Andrew R.; Navarro Poulsen, Jens-Christian; Kauppinen, Sakari; Larsen, Sine

2008-01-01

The short hydrogen bonds in rhamnogalacturonan acetylesterase have been investigated by structure determination of an active-site mutant, 1 H NMR spectra and computational methods. Comparisons are made to database statistics. A very short carboxylic acid carboxylate hydrogen bond, buried in the protein, could explain the low-field (18 p.p.m.) 1 H NMR signal. An extremely low-field signal (at approximately 18 p.p.m.) in the 1 H NMR spectrum of rhamnogalacturonan acetylesterase (RGAE) shows the presence of a short strong hydrogen bond in the structure. This signal was also present in the mutant RGAE D192N, in which Asp192, which is part of the catalytic triad, has been replaced with Asn. A careful analysis of wild-type RGAE and RGAE D192N was conducted with the purpose of identifying possible candidates for the short hydrogen bond with the 18 p.p.m. deshielded proton. Theoretical calculations of chemical shift values were used in the interpretation of the experimental 1 H NMR spectra. The crystal structure of RGAE D192N was determined to 1.33 Å resolution and refined to an R value of 11.6% for all data. The structure is virtually identical to the high-resolution (1.12 Å) structure of the wild-type enzyme except for the interactions involving the mutation and a disordered loop. Searches of the Cambridge Structural Database were conducted to obtain information on the donor–acceptor distances of different types of hydrogen bonds. The short hydrogen-bond interactions found in RGAE have equivalents in small-molecule structures. An examination of the short hydrogen bonds in RGAE, the calculated pK a values and solvent-accessibilities identified a buried carboxylic acid carboxylate hydrogen bond between Asp75 and Asp87 as the likely origin of the 18 p.p.m. signal. Similar hydrogen-bond interactions between two Asp or Glu carboxy groups were found in 16% of a homology-reduced set of high-quality structures extracted from the PDB. The shortest hydrogen bonds in RGAE are

Chemical Bonding States of TiC Films before and after Hydrogen Ion Irradiation

Institute of Scientific and Technical Information of China (English)

无

2007-01-01

TiC films deposited by rf magnetron sputtering followed by Ar+ ion bombardment were irradiated with a hydrogen ion beam. X-ray photoelectron spectroscopy (XPS) was used for characterization of the chemical bonding states of C and Ti elements of the TiC films before and after hydrogen ion irradiation, in order to understand the effect of hydrogen ion irradiation on the films and to study the mechanism of hydrogen resistance of TiC films. Conclusions can be drawn that ion bombardment at moderate energy can cause preferential physical sputtering of carbon atoms from the surface of low atomic number (Z) material. This means that ion beam bombardment leads to the formation of a non-stoichiometric composition of TiC on the surface.TiC films prepared by ion beam mixing have the more excellent characteristic of hydrogen resistance. One important cause, in addition to TiC itself, is that there are many vacant sites in TiC created by ion beam mixing.These defects can easily trap hydrogen and effectively enhance the effect of hydrogen resistance.

The prospects for hydrogen as an energy carrier: an overview of hydrogen energy and hydrogen energy systems

Energy Technology Data Exchange (ETDEWEB)

Rosen, Marc A.; Koohi-Fayegh, Seama [Ontario Univ., Oshawa, ON (Canada). Inst. of Technology

2016-02-15

Hydrogen is expected to play a key role as an energy carrier in future energy systems of the world. As fossil-fuel supplies become scarcer and environmental concerns increase, hydrogen is likely to become an increasingly important chemical energy carrier and eventually may become the principal chemical energy carrier. When most of the world's energy sources become non-fossil based, hydrogen and electricity are expected to be the two dominant energy carriers for the provision of end-use services. In such a ''hydrogen economy,'' the two complementary energy carriers, hydrogen and electricity, are used to satisfy most of the requirements of energy consumers. A transition era will bridge the gap between today's fossil-fuel economy and a hydrogen economy, in which non-fossil-derived hydrogen will be used to extend the lifetime of the world's fossil fuels - by upgrading heavy oils, for instance - and the infrastructure needed to support a hydrogen economy is gradually developed. In this paper, the role of hydrogen as an energy carrier and hydrogen energy systems' technologies and their economics are described. Also, the social and political implications of hydrogen energy are examined, and the questions of when and where hydrogen is likely to become important are addressed. Examples are provided to illustrate key points. (orig.)

A nanostructured Ni/graphene hybrid for enhanced electrochemical hydrogen storage

International Nuclear Information System (INIS)

Choi, Moon-Hyung; Min, Young-Je; Gwak, Gyeong-Hyeon; Paek, Seung-Min; Oh, Jae-Min

2014-01-01

Highlights: • Graphene oxide(GO) was hybridized with the Ni(OH) 2 . • The Ni(OH) 2 /GO was reduced to Ni/graphene. • XRD, TEM, and X-ray absorption spectroscopy were examined. • The hydrogen storage property of Ni/graphene was significantly enhanced. - Abstract: To fabricate electrochemical hydrogen storage materials with delaminated structure, the graphene oxide (GO) in the ethylene glycol solution was reassembled in the presence of the precursor of Ni nanoparticles, and then, the reassembled hybrid was reduced under hydrogen atmosphere to obtain Ni/graphene hybrid. X-ray diffraction patterns and X-ray absorption spectscopic (XAS) analysis clearly show that Ni nanoparticles in Ni/graphene hybrid maintain its nanosized nature even after hybridization with graphene nanosheet (GNS). According to the TEM analysis, the Ni nanoparticles with an average size of 5.2 nm are homogeneously distributed onto the GNS in such a way that the nanoporous structure with much amount of void spaces could be fabricated. The obtained Ni/GNS exhibits a hydrogen storage capacity of 160 mA h/g, while the specific capacity of the graphene nanosheet was only 21 mA h/g. A flexible delaminated structure of Ni/GNS nanocomposite could provide additional intercalation sites for accommodation of hydrogen, leading to the enhancement of hydrogen storage capacity

Constrained consequence

CSIR Research Space (South Africa)

Britz, K

2011-09-01

Full Text Available their basic properties and relationship. In Section 3 we present a modal instance of these constructions which also illustrates with an example how to reason abductively with constrained entailment in a causal or action oriented context. In Section 4 we... of models with the former approach, whereas in Section 3.3 we give an example illustrating ways in which C can be de ned with both. Here we employ the following versions of local consequence: De nition 3.4. Given a model M = hW;R;Vi and formulas...

A life cycle cost analysis framework for geologic storage of hydrogen : a user's tool.

Energy Technology Data Exchange (ETDEWEB)

Kobos, Peter Holmes; Lord, Anna Snider; Borns, David James; Klise, Geoffrey T.

2011-09-01

The U.S. Department of Energy (DOE) has an interest in large scale hydrogen geostorage, which could offer substantial buffer capacity to meet possible disruptions in supply or changing seasonal demands. The geostorage site options being considered are salt caverns, depleted oil/gas reservoirs, aquifers and hard rock caverns. The DOE has an interest in assessing the geological, geomechanical and economic viability for these types of geologic hydrogen storage options. This study has developed an economic analysis methodology and subsequent spreadsheet analysis to address costs entailed in developing and operating an underground geologic storage facility. This year the tool was updated specifically to (1) incorporate more site-specific model input assumptions for the wells and storage site modules, (2) develop a version that matches the general format of the HDSAM model developed and maintained by Argonne National Laboratory, and (3) incorporate specific demand scenarios illustrating the model's capability. Four general types of underground storage were analyzed: salt caverns, depleted oil/gas reservoirs, aquifers, and hard rock caverns/other custom sites. Due to the substantial lessons learned from the geological storage of natural gas already employed, these options present a potentially sizable storage option. Understanding and including these various geologic storage types in the analysis physical and economic framework will help identify what geologic option would be best suited for the storage of hydrogen. It is important to note, however, that existing natural gas options may not translate to a hydrogen system where substantial engineering obstacles may be encountered. There are only three locations worldwide that currently store hydrogen underground and they are all in salt caverns. Two locations are in the U.S. (Texas), and are managed by ConocoPhillips and Praxair (Leighty, 2007). The third is in Teeside, U.K., managed by Sabic Petrochemicals (Crotogino

Kinetics on NiZn Bimetallic Catalysts for Hydrogen Evolution via Selective Dehydrogenation of Methylcyclohexane to Toluene

KAUST Repository

Shaikh Ali, Anaam

2017-01-18

Liquid organic chemical hydrides are effective hydrogen storage media for easy and safe transport. The chemical couple of methylcyclohexane (MCH) and toluene (TOL) has been considered one of the feasible cycles for a hydrogen carrier, but the selective dehydrogenation of MCH to TOL has been reported using only Pt-based noble metal catalysts. This study reports MCH dehydrogenation to TOL using supported NiZn as a selective, non-noble-metal catalyst. A combined experimental and computational study was conducted to provide insight into the site requirements and reaction mechanism for MCH dehydrogenation to TOL, which were compared with those for cyclohexane (CH) dehydrogenation to benzene (BZ). The kinetic measurements carried out at 300-360°C showed an almost zero order with respect to MCH pressure in the high-pressure region (≥10 kPa) and nearly a positive half order with respective to H pressure (≤40 kPa). These kinetic data for the dehydrogenation reaction paradoxically indicate that hydrogenation of a strongly chemisorbed intermediate originating from TOL is the rate-determining step. Density functional theory (DFT) calculation confirms that the dehydrogenated TOL species at the aliphatic (methyl) position group (CHCH) were strongly adsorbed on the surface, which must be hydrogenated to desorb as TOL. This hydrogen-assisted desorption mechanism explains the essential role of excess H present in the feed in maintaining the activity of the metallic surface for hydrogenation. The rate of the CH to BZ reaction was less sensitive to H pressure than that of MCH to TOL, which can be explained by the absence of a methyl group in the structure, which in turn reduces the binding energy of the adsorbed species. DFT suggests that the improved TOL selectivity by adding Zn to Ni was due to Zn atoms preferentially occupying low-coordination sites on the surface (the corner and edge sites), which are likely the unselective sites responsible for the C-C dissociation of the

Kinetics on NiZn Bimetallic Catalysts for Hydrogen Evolution via Selective Dehydrogenation of Methylcyclohexane to Toluene

KAUST Repository

Shaikh Ali, Anaam; Jedidi, Abdesslem; Anjum, Dalaver H.; Cavallo, Luigi; Takanabe, Kazuhiro

2017-01-01

Liquid organic chemical hydrides are effective hydrogen storage media for easy and safe transport. The chemical couple of methylcyclohexane (MCH) and toluene (TOL) has been considered one of the feasible cycles for a hydrogen carrier, but the selective dehydrogenation of MCH to TOL has been reported using only Pt-based noble metal catalysts. This study reports MCH dehydrogenation to TOL using supported NiZn as a selective, non-noble-metal catalyst. A combined experimental and computational study was conducted to provide insight into the site requirements and reaction mechanism for MCH dehydrogenation to TOL, which were compared with those for cyclohexane (CH) dehydrogenation to benzene (BZ). The kinetic measurements carried out at 300-360°C showed an almost zero order with respect to MCH pressure in the high-pressure region (≥10 kPa) and nearly a positive half order with respective to H pressure (≤40 kPa). These kinetic data for the dehydrogenation reaction paradoxically indicate that hydrogenation of a strongly chemisorbed intermediate originating from TOL is the rate-determining step. Density functional theory (DFT) calculation confirms that the dehydrogenated TOL species at the aliphatic (methyl) position group (CHCH) were strongly adsorbed on the surface, which must be hydrogenated to desorb as TOL. This hydrogen-assisted desorption mechanism explains the essential role of excess H present in the feed in maintaining the activity of the metallic surface for hydrogenation. The rate of the CH to BZ reaction was less sensitive to H pressure than that of MCH to TOL, which can be explained by the absence of a methyl group in the structure, which in turn reduces the binding energy of the adsorbed species. DFT suggests that the improved TOL selectivity by adding Zn to Ni was due to Zn atoms preferentially occupying low-coordination sites on the surface (the corner and edge sites), which are likely the unselective sites responsible for the C-C dissociation of the

Renewable Molecular Flasks with NADH Models: Combination of Light-Driven Proton Reduction and Biomimetic Hydrogenation of Benzoxazinones.

Science.gov (United States)

Zhao, Liang; Wei, Jianwei; Lu, Junhua; He, Cheng; Duan, Chunying

2017-07-17

Using small molecules with defined pockets to catalyze chemical transformations resulted in attractive catalytic syntheses that echo the remarkable properties of enzymes. By modulating the active site of a nicotinamide adenine dinucleotide (NADH) model in a redox-active molecular flask, we combined biomimetic hydrogenation with in situ regeneration of the active site in a one-pot transformation using light as a clean energy source. This molecular flask facilitates the encapsulation of benzoxazinones for biomimetic hydrogenation of the substrates within the inner space of the flask using the active sites of the NADH models. The redox-active metal centers provide an active hydrogen source by light-driven proton reduction outside the pocket, allowing the in situ regeneration of the NADH models under irradiation. This new synthetic platform, which offers control over the location of the redox events, provides a regenerating system that exhibits high selectivity and efficiency and is extendable to benzoxazinone and quinoxalinone systems. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hydrogenation and hydrodeoxygenation of biomass-derived oxygenates to liquid alkanes for transportation fuels.

Science.gov (United States)

Sun, Shaohui; Yang, Ruishu; Wang, Xin; Yan, Shaokang

2018-04-01

An attractive approach for the production of transportation fuels from renewable biomass resources is to convert oxygenates into alkanes. In this paper, C 5 -C 20 alkanes formed via the hydrogenation and hydrodeoxygenation of the oligomers of furfuryl alcohol(FA) can be used as gasoline, diesel and jet fuel fraction. The first step of the process is the oligomers of FA convert into hydrogenated products over Raney Ni catalyst in a batch reactor. The second step of the process converts hydrogenated products to alkanes via hydrodeoxygenation over different bi-functional catalysts include hydrogenation and acidic deoxidization active sites. After this process, the oxygen content decreased from 22.1 wt% in the oligomers of FA to 0.58 wt% in the hydrodeoxygenation products.

Study of Systems and Technology for Liquid Hydrogen Production Independent of Fossil Fuels

Science.gov (United States)

Sprafka, R. J.; Escher, W. J. D.; Foster, R. W.; Tison, R. R.; Shingleton, J.; Moore, J. S.; Baker, C. R.

1983-01-01

Based on Kennedy Space Center siting and logistics requirements and the nonfossil energy resources at the Center, a number of applicable technologies and system candidates for hydrogen production were identified and characterized. A two stage screening of these technologies in the light of specific criteria identified two leading candidates as nonfossil system approaches. Conceptual design and costing of two solar-operated, stand alone systems, one photovoltaic based on and the other involving the power tower approach reveals their technical feasibility as sited as KSC, and the potential for product cost competitiveness with conventional supply approaches in the 1990 to 1210 time period. Conventional water hydrolysis and hydrogen liquefaction subsystems are integrated with the solar subsystems.

Studies of hydrogen absorption and desorption processes in advanced intermetallic hydrides

Energy Technology Data Exchange (ETDEWEB)

Sato, Masashi

2005-07-01

discharge via surface modifications. The work has focused on two selected groups of intermetallic hydrides, RENiIn intermetallic compounds (RE=rare earth metals) and Sn-modified La-Ni compositions. The topics particularly studied in this thesis include surface processes during dissociation of hydrogen molecules, hydrogen diffusion, structural characterisation and thermodynamic properties of hydrogen in the metal-hydrogen systems. In the present study, hydrogen desorption kinetics and surface processes in the ordinary Sn containing compound LaNi4.7Sn0.3, and the thermodynamic behaviour of hydrogen in the chemically related compounds LaNi5Sn and NdNi5Sn were investigated. The presence of Sn, either as solid solution or as constituent element in an intermetallic compound, reduces pronouncedly the hysteresis effect, from 308 J(mo1H){sup -1} in LaNi5 and 568 J(mol{sub H}){sup -1} in NdNi5 to 112 J(mol{sub H}){sup -l} and 198 J(mo1{sub H}){sup -1} in LaNi5Sn and NdNi5Sn, respectively. Unusual influence of Sn of the hydrogenation processes has possible roots in the structural behaviours. Crystal structure of LaNi5Sn can be presented as altering stacking of two different kinds of slabs along [001], one with composition LaNi5 and the other LaNi5Sn2 having equal ratio between each other. Mutual substitution between Ni sites and Sn sites takes place and reaches a high solubility limit of Ni on the Sn site of around 45%. Enhancement of hydrogen reactivity on the LaNi4.7SnO,3 surface was clearly achieved by its pre coverage with 02 and H20. These results show an opposite trend as compared to LaNi5. Highest H2 reactivity was found for the material poisoned with 02, followed by poisoning with H2O. In contrast, fresh surfaces gave the lowest H2 reactivity. The presence of Sn strongly affects the catalysis-like behaviour on the surface even at small Sn concentrations below 6%. This study focused on investigations of the structural and the thermodynamic characteristics of hydrogen in RENi

Free and constrained symplectic integrators for numerical general relativity

International Nuclear Information System (INIS)

Richter, Ronny; Lubich, Christian

2008-01-01

We consider symplectic time integrators in numerical general relativity and discuss both free and constrained evolution schemes. For free evolution of ADM-like equations we propose the use of the Stoermer-Verlet method, a standard symplectic integrator which here is explicit in the computationally expensive curvature terms. For the constrained evolution we give a formulation of the evolution equations that enforces the momentum constraints in a holonomically constrained Hamiltonian system and turns the Hamilton constraint function from a weak to a strong invariant of the system. This formulation permits the use of the constraint-preserving symplectic RATTLE integrator, a constrained version of the Stoermer-Verlet method. The behavior of the methods is illustrated on two effectively (1+1)-dimensional versions of Einstein's equations, which allow us to investigate a perturbed Minkowski problem and the Schwarzschild spacetime. We compare symplectic and non-symplectic integrators for free evolution, showing very different numerical behavior for nearly-conserved quantities in the perturbed Minkowski problem. Further we compare free and constrained evolution, demonstrating in our examples that enforcing the momentum constraints can turn an unstable free evolution into a stable constrained evolution. This is demonstrated in the stabilization of a perturbed Minkowski problem with Dirac gauge, and in the suppression of the propagation of boundary instabilities into the interior of the domain in Schwarzschild spacetime

Experimental facilities for large-scale and full-scale study of hydrogen accidents

Energy Technology Data Exchange (ETDEWEB)

Merilo, E.; Groethe, M.; Colton, J. [SRI International, Poulter Laboratory, Menlo Park, CA (United States); Chiba, S. [SRI Japan, Tokyo (Japan)

2007-07-01

This paper summarized some of the work that has been performed at SRI International over the past 5 years that address safety issues for the hydrogen-based economy. Researchers at SRI International have conducted experiments at the Corral Hollow Experiment Site (CHES) near Livermore California to obtain fundamental data on hydrogen explosions for risk assessment. In particular, large-scale hydrogen tests were conducted using homogeneous mixtures of hydrogen in volumes from 5.3 m{sup 3} to 300 m{sup 3} to represent scenarios involving fuel cell vehicles as well as transport and storage facilities. Experiments have focused on unconfined deflagrations of hydrogen and air, and detonations of hydrogen in a semi-open space to measure free-field blast effects; the use of blast walls as a mitigation technique; turbulent enhancement of hydrogen combustion due to obstacles within the mixture, and determination of when deflagration-to-detonation transition occurs; the effect of confined hydrogen releases and explosions that could originate from an interconnecting hydrogen pipeline; and, large and small accidental releases of hydrogen. The experiments were conducted to improve the prediction of hydrogen explosions and the capabilities for performing risk assessments, and to develop mitigation techniques. Measurements included hydrogen concentration; flame speed; blast overpressure; heat flux; and, high-speed, standard, and infrared video. The data collected in these experiments is used to correlate computer models and to facilitate the development of codes and standards. This work contributes to better safety technology by evaluating the effectiveness of different blast mitigation techniques. 13 refs., 13 figs.

I/O-Efficient Construction of Constrained Delaunay Triangulations

DEFF Research Database (Denmark)

Agarwal, Pankaj Kumar; Arge, Lars; Yi, Ke

2005-01-01

In this paper, we designed and implemented an I/O-efficient algorithm for constructing constrained Delaunay triangulations. If the number of constraining segments is smaller than the memory size, our algorithm runs in expected O( N B logM/B NB ) I/Os for triangulating N points in the plane, where...

Hydrogen bonds between the alpha and beta subunits of the F1-ATPase allow communication between the catalytic site and the interface of the beta catch loop and the gamma subunit.

Science.gov (United States)

Boltz, Kathryn W; Frasch, Wayne D

2006-09-19

F(1)-ATPase mutations in Escherichia coli that changed the strength of hydrogen bonds between the alpha and beta subunits in a location that links the catalytic site to the interface between the beta catch loop and the gamma subunit were examined. Loss of the ability to form the hydrogen bonds involving alphaS337, betaD301, and alphaD335 lowered the k(cat) of ATPase and decreased its susceptibility to Mg(2+)-ADP-AlF(n) inhibition, while mutations that maintain or strengthen these bonds increased the susceptibility to Mg(2+)-ADP-AlF(n) inhibition and lowered the k(cat) of ATPase. These data suggest that hydrogen bonds connecting alphaS337 to betaD301 and betaR323 and connecting alphaD335 to alphaS337 are important to transition state stabilization and catalytic function that may result from the proper alignment of catalytic site residues betaR182 and alphaR376 through the VISIT sequence (alpha344-348). Mutations betaD301E, betaR323K, and alphaR282Q changed the rate-limiting step of the reaction as determined by an isokinetic plot. Hydrophobic mutations of betaR323 decreased the susceptibility to Mg(2+)-ADP-AlF(n)() inhibition and lowered the number of interactions required in the rate-limiting step yet did not affect the k(cat) of ATPase, suggesting that betaR323 is important to transition state formation. The decreased rate of ATP synthase-dependent growth and decreased level of lactate-dependent quenching observed with alphaD335, betaD301, and alphaE283 mutations suggest that these residues may be important to the formation of an alternative set of hydrogen bonds at the interface of the alpha and beta subunits that permits the release of intersubunit bonds upon the binding of ATP, allowing gamma rotation in the escapement mechanism.

Constrained Vapor Bubble Experiment

Science.gov (United States)

Gokhale, Shripad; Plawsky, Joel; Wayner, Peter C., Jr.; Zheng, Ling; Wang, Ying-Xi

2002-11-01

Microgravity experiments on the Constrained Vapor Bubble Heat Exchanger, CVB, are being developed for the International Space Station. In particular, we present results of a precursory experimental and theoretical study of the vertical Constrained Vapor Bubble in the Earth's environment. A novel non-isothermal experimental setup was designed and built to study the transport processes in an ethanol/quartz vertical CVB system. Temperature profiles were measured using an in situ PC (personal computer)-based LabView data acquisition system via thermocouples. Film thickness profiles were measured using interferometry. A theoretical model was developed to predict the curvature profile of the stable film in the evaporator. The concept of the total amount of evaporation, which can be obtained directly by integrating the experimental temperature profile, was introduced. Experimentally measured curvature profiles are in good agreement with modeling results. For microgravity conditions, an analytical expression, which reveals an inherent relation between temperature and curvature profiles, was derived.

Small-scale uses and costs of hydrogen derived from OTEC ammonia

Science.gov (United States)

Strickland, G.

Ocean Thermal Energy Conversion (OTEC) plantships could produce NH3 from air and water, using energy derived from thermal gradients in tropical oceans. NH3 can serve both as a commodity, for the fertilizer and chemical industries, and as a liquid energy carrier for fuel use. Attention is given to the economic prospects for using OTEC NH3 as a hydrogen transport and storage medium for small users who want to assess the purchase of hydrogen vs. the cost of producing hydrogen at their sites. Hydrogen is readily obtained from NH3 at the point of end use, by dissociation and purification as required, for use as a chemical commodity or fuel. It is shown that high-purity H2 derived from OTEC NH3 might be competitive with H2 made at the point of end use via water electrolysis, or via steam reforming of natural gas.

Breath Hydrogen Produced by Ingestion of Commercial Hydrogen Water and Milk

OpenAIRE

Shimouchi, Akito; Nose, Kazutoshi; Yamaguchi, Makoto; Ishiguro, Hiroshi; Kondo, Takaharu

2009-01-01

Objective: To compare how and to what extent ingestion of hydrogen water and milk increase breath hydrogen in adults.Methods: Five subjects without specific diseases, ingested distilled or hydrogen water and milk as a reference material that could increase breath hydrogen. Their end-alveolar breath hydrogen was measured.Results: Ingestion of hydrogen water rapidly increased breath hydrogen to the maximal level of approximately 40 ppm 10–15 min after ingestion and thereafter rapidly decrease...

Hydrogen - From hydrogen to energy production

International Nuclear Information System (INIS)

Klotz, Gregory

2005-01-01

More than a century ago, Jules Verne wrote in 'The Mysterious Island' that water would one day be employed as fuel: 'Hydrogen and oxygen, which constitute it, used singly or together, will furnish an inexhaustible source of heat and light'. Today, the 'water motor' is not entirely the dream of a writer. Fiction is about to become fact thanks to hydrogen, which can be produced from water and when burned in air itself produces water. Hydrogen is now at the heart of international research. So why do we have such great expectations of hydrogen? 'Hydrogen as an energy system is now a major challenge, both scientifically and from an environmental and economic point of view'. Dominated as it is by fossil fuels (oil, gas and coal), our current energy system has left a dual threat hovering over our environment, exposing the planet to the exhaustion of its natural reserves and contributing to the greenhouse effect. If we want sustainable development for future generations, it is becoming necessary to diversify our methods of producing energy. Hydrogen is not, of course, a source of energy, because first it has to be produced. But it has the twofold advantage of being both inexhaustible and non-polluting. So in the future, it should have a very important role to play. (author)

Hyperbolicity and constrained evolution in linearized gravity

International Nuclear Information System (INIS)

Matzner, Richard A.

2005-01-01

Solving the 4-d Einstein equations as evolution in time requires solving equations of two types: the four elliptic initial data (constraint) equations, followed by the six second order evolution equations. Analytically the constraint equations remain solved under the action of the evolution, and one approach is to simply monitor them (unconstrained evolution). Since computational solution of differential equations introduces almost inevitable errors, it is clearly 'more correct' to introduce a scheme which actively maintains the constraints by solution (constrained evolution). This has shown promise in computational settings, but the analysis of the resulting mixed elliptic hyperbolic method has not been completely carried out. We present such an analysis for one method of constrained evolution, applied to a simple vacuum system, linearized gravitational waves. We begin with a study of the hyperbolicity of the unconstrained Einstein equations. (Because the study of hyperbolicity deals only with the highest derivative order in the equations, linearization loses no essential details.) We then give explicit analytical construction of the effect of initial data setting and constrained evolution for linearized gravitational waves. While this is clearly a toy model with regard to constrained evolution, certain interesting features are found which have relevance to the full nonlinear Einstein equations

Hydrogen fuel. Uses

International Nuclear Information System (INIS)

Darkrim-Lamari, F.; Malbrunot, P.

2006-01-01

Hydrogen is a very energetic fuel which can be used in combustion to generate heat and mechanical energy or which can be used to generate electricity and heat through an electrochemical reaction with oxygen. This article deals with the energy conversion, the availability and safety problems linked with the use of hydrogen, and with the socio-economical consequences of a generalized use of hydrogen: 1 - hydrogen energy conversion: hydrogen engines, aerospace applications, fuel cells (principle, different types, domains of application); 2 - hydrogen energy availability: transport and storage (gas pipelines, liquid hydrogen, adsorbed and absorbed hydrogen in solid materials), service stations; 3 - hazards and safety: flammability, explosibility, storage and transport safety, standards and regulations; 4 - hydrogen economy; 5 - conclusion. (J.S.)

Theoretical examination of the trapping of ion-implanted hydrogen in metals

International Nuclear Information System (INIS)

Myers, S.M.; Nordlander, P.; Besenbacher, F.; Norskov, J.K.

1986-01-01

Theoretical analysis of the defect trapping of ion-implanted hydrogen in metals has been extended in two respects. A new transport formalism has been developed which takes account not only of the diffusion, trapping, and surface release of the hydrogen, which were included in earlier treatments, but also the diffusion, recombination, agglomeration, and surface annihilation of the vacancy and interstitial traps. In addition, effective-medium theory has been used to examine multiple hydrogen occupancy of the vacancy, and, for the fcc structure, appreciable binding enthalpies relative to the solution site have been found for occupancies of up to six. These extensions have been employed to model the depth distribution of ion-implanted hydrogen in Ni and Al during linear ramping of temperature, and the results have been used to interpret previously published data from these metals. The agreement between theory and experiment is good for both systems. In the case of Ni, the two experimentally observed hydrogen-release stages are both accounted for in terms of trapping at vacancies with a binding enthalpy that depends upon occupancy in accord with effective-medium theory

Artificial photosynthesis for production of hydrogen peroxide and its fuel cells.

Science.gov (United States)

Fukuzumi, Shunichi

2016-05-01

The reducing power released from photosystem I (PSI) via ferredoxin enables the reduction of NADP(+) to NADPH, which is essential in the Calvin-Benson cycle to make sugars in photosynthesis. Alternatively, PSI can reduce O2 to produce hydrogen peroxide as a fuel. This article describes the artificial version of the photocatalytic production of hydrogen peroxide from water and O2 using solar energy. Hydrogen peroxide is used as a fuel in hydrogen peroxide fuel cells to make electricity. The combination of the photocatalytic H2O2 production from water and O2 using solar energy with one-compartment H2O2 fuel cells provides on-site production and usage of H2O2 as a more useful and promising solar fuel than hydrogen. This article is part of a Special Issue entitled Biodesign for Bioenergetics--The design and engineering of electronc transfer cofactors, proteins and protein networks, edited by Ronald L. Koder and J.L. Ross Anderson. Copyright © 2016 Elsevier B.V. All rights reserved.

Solar hydrogen production: renewable hydrogen production by dry fuel reforming

Science.gov (United States)

Bakos, Jamie; Miyamoto, Henry K.

2006-09-01

SHEC LABS - Solar Hydrogen Energy Corporation constructed a pilot-plant to demonstrate a Dry Fuel Reforming (DFR) system that is heated primarily by sunlight focusing-mirrors. The pilot-plant consists of: 1) a solar mirror array and solar concentrator and shutter system; and 2) two thermo-catalytic reactors to convert Methane, Carbon Dioxide, and Water into Hydrogen. Results from the pilot study show that solar Hydrogen generation is feasible and cost-competitive with traditional Hydrogen production. More than 95% of Hydrogen commercially produced today is by the Steam Methane Reformation (SMR) of natural gas, a process that liberates Carbon Dioxide to the atmosphere. The SMR process provides a net energy loss of 30 to 35% when converting from Methane to Hydrogen. Solar Hydrogen production provides a 14% net energy gain when converting Methane into Hydrogen since the energy used to drive the process is from the sun. The environmental benefits of generating Hydrogen using renewable energy include significant greenhouse gas and criteria air contaminant reductions.

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

OpenAIRE

Sahoo, Dipankar; Quesne, Matthew G; de?Visser, Sam P; Rath, Sankar Prasad

2015-01-01

A key step in cytochrome?P450 catalysis includes the spin-state crossing from low spin to high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak perturbation in P450 enzymes triggers a spin-state crossing. However, the origin of the process whereby enzymes reorganize their active site through external perturbations, such as hydrogen bonding, is still poorly understood. We have thus studied the impact of hydrogen-bonding interactions on the electronic structure ...

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

OpenAIRE

Sahoo, Dipankar; Quesne, Matthew G; de Visser, Sam P; Rath, Sankar Prasad

2015-01-01

A key step in cytochrome P450 catalysis includes the spin-state crossing from low spin to high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak perturbation in P450 enzymes triggers a spin-state crossing. However, the origin of the process whereby enzymes reorganize their active site through external perturbations, such as hydrogen bonding, is still poorly understood. We have thus studied the impact of hydrogen-bonding interactions on the electronic structure ...

Carbon Dioxide-Free Hydrogen Production with Integrated Hydrogen Separation and Storage.

Science.gov (United States)

Dürr, Stefan; Müller, Michael; Jorschick, Holger; Helmin, Marta; Bösmann, Andreas; Palkovits, Regina; Wasserscheid, Peter

2017-01-10

An integration of CO 2 -free hydrogen generation through methane decomposition coupled with hydrogen/methane separation and chemical hydrogen storage through liquid organic hydrogen carrier (LOHC) systems is demonstrated. A potential, very interesting application is the upgrading of stranded gas, for example, gas from a remote gas field or associated gas from off-shore oil drilling. Stranded gas can be effectively converted in a catalytic process by methane decomposition into solid carbon and a hydrogen/methane mixture that can be directly fed to a hydrogenation unit to load a LOHC with hydrogen. This allows for a straight-forward separation of hydrogen from CH 4 and conversion of hydrogen to a hydrogen-rich LOHC material. Both, the hydrogen-rich LOHC material and the generated carbon on metal can easily be transported to destinations of further industrial use by established transport systems, like ships or trucks. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hydrogen Isotope Measurements of Organic Acids and Alcohols by Pyrolysis-GC-MS-TC-IRMS

Science.gov (United States)

Socki, Richard A.; Fu, Qi; Niles, Paul B.

2011-01-01

One possible process responsible for methane generation on Mars is abiotic formation by Fischer-Tropsch-type (FTT) synthesis during serpentinization reactions. Measurement of carbon and hydrogen isotopes of intermediary organic compounds can help constrain the origin of this methane by tracing the geochemical pathway during formation. Of particular interest within the context of this work is the isotopic composition of organic intermediaries produced on the surfaces of mineral catalysts (i.e. magnetite) during hydrothermal experiments, and the ability to make meaningful and reproducible hydrogen isotope measurements. Reported here are results of experiments to characterize the hydrogen isotope composition of low molecular weight organic acids and alcohols. The presence of these organic compounds has been suggested by others as intermeadiary products made during mineral surface catalyzed reactions. This work compliments our previous study characterizing the carbon isotope composition of similar low molecular weight intermediary organic compounds (Socki, et al, American Geophysical Union Fall meeting, Abstr. #V51B-2189, Dec., 2010). Our hydrogen isotope measurements utilize a unique analytical technique combining Pyrolysis-Gas Chromatograph-Mass Spectrometry-High Temperature Conversion-Isotope Ratio Mass Spectrometry (Py-GC-MS-TC-IRMS). Our technique is unique in that it carries a split of the pyrolyzed GC-separated product to a Thermo DSQ-II? quadrupole mass spectrometer as a means of making qualitative and semi-quantitative compositional measurements of separated organic compounds, therefore both chemical and isotopic measurements can be carried out simultaneously on the same sample.

Production of hydrogen from organic waste via hydrogen sulfide

International Nuclear Information System (INIS)

McMahon, M.; Davis, B.R.; Roy, A.; Daugulis, A.

2007-01-01

In this paper an integrated process is proposed that converts organic waste to hydrogen via hydrogen sulphide. The designed bioreactor has achieved high volumetric productivities comparable to methanogenic bioreactors. Proposed process has advantages of bio-methane production and is more resilient to process upset. Thermochemical conversion of hydrogen sulphide to hydrogen is exothermic and also requires smaller plant infrastructure

The development of a solid-state hydrogen sensor for rocket engine leakage detection

Science.gov (United States)

Liu, Chung-Chiun

1994-01-01

Hydrogen propellant leakage poses significant operational problems in the rocket propulsion industry as well as for space exploratory applications. Vigorous efforts have been devoted to minimizing hydrogen leakage in assembly, test, and launch operations related to hydrogen propellant. The objective has been to reduce the operational cost of assembling and maintaining hydrogen delivery systems. Specifically, efforts have been made to develop a hydrogen leak detection system for point-contact measurement. Under the auspices of Lewis Research Center, the Electronics Design Center at Case Western Reserve University, Cleveland, Ohio, has undertaken the development of a point-contact hydrogen gas sensor with potential applications to the hydrogen propellant industry. We envision a sensor array consisting of numbers of discrete hydrogen sensors that can be located in potential leak sites. Silicon-based microfabrication and micromachining techniques are used in the fabrication of these sensor prototypes. Evaluations of the sensor are carried out in-house at Case Western Reserve University as well as at Lewis Research Center and GenCorp Aerojet, Sacramento, California. The hydrogen gas sensor is not only applicable in a hydrogen propulsion system, but also usable in many other civilian and industrial settings. This includes vehicles or facility use, or in the production of hydrogen gas. Dual space and commercial uses of these point-contacted hydrogen sensors are feasible and will directly meet the needs and objectives of NASA as well as various industrial segments.

The development of a solid-state hydrogen sensor for rocket engine leakage detection

Science.gov (United States)

Liu, Chung-Chiun

Hydrogen propellant leakage poses significant operational problems in the rocket propulsion industry as well as for space exploratory applications. Vigorous efforts have been devoted to minimizing hydrogen leakage in assembly, test, and launch operations related to hydrogen propellant. The objective has been to reduce the operational cost of assembling and maintaining hydrogen delivery systems. Specifically, efforts have been made to develop a hydrogen leak detection system for point-contact measurement. Under the auspices of Lewis Research Center, the Electronics Design Center at Case Western Reserve University, Cleveland, Ohio, has undertaken the development of a point-contact hydrogen gas sensor with potential applications to the hydrogen propellant industry. We envision a sensor array consisting of numbers of discrete hydrogen sensors that can be located in potential leak sites. Silicon-based microfabrication and micromachining techniques are used in the fabrication of these sensor prototypes. Evaluations of the sensor are carried out in-house at Case Western Reserve University as well as at Lewis Research Center and GenCorp Aerojet, Sacramento, California. The hydrogen gas sensor is not only applicable in a hydrogen propulsion system, but also usable in many other civilian and industrial settings. This includes vehicles or facility use, or in the production of hydrogen gas. Dual space and commercial uses of these point-contacted hydrogen sensors are feasible and will directly meet the needs and objectives of NASA as well as various industrial segments.

Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide.

Science.gov (United States)

Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

2011-08-14

A six-dimensional potential energy hypersurface (PES) for two interacting rigid hydrogen sulfide molecules was determined from high-level quantum-mechanical ab initio computations. A total of 4016 points for 405 different angular orientations of two molecules were calculated utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory and extrapolating the calculated interaction energies to the complete basis set limit. An analytical site-site potential function with eleven sites per hydrogen sulfide molecule was fitted to the interaction energies. The PES has been validated by computing the second pressure virial coefficient, shear viscosity, thermal conductivity and comparing with the available experimental data. The calculated values of volume viscosity were not used to validate the potential as the low accuracy of the available data precluded such an approach. The second pressure virial coefficient was evaluated by means of the Takahashi and Imada approach, while the transport properties, in the dilute limit, were evaluated by utilizing the classical trajectory method. In general, the agreement with the primary experimental data is within the experimental error for temperatures higher than 300 K. For lower temperatures the lack of reliable data indicates that the values of the second pressure virial coefficient and of the transport properties calculated in this work are currently the most accurate estimates for the thermophysical properties of hydrogen sulfide.

Constrained noninformative priors

International Nuclear Information System (INIS)

Atwood, C.L.

1994-10-01

The Jeffreys noninformative prior distribution for a single unknown parameter is the distribution corresponding to a uniform distribution in the transformed model where the unknown parameter is approximately a location parameter. To obtain a prior distribution with a specified mean but with diffusion reflecting great uncertainty, a natural generalization of the noninformative prior is the distribution corresponding to the constrained maximum entropy distribution in the transformed model. Examples are given

Fuel Cell and Hydrogen Technologies Program | Hydrogen and Fuel Cells |

Science.gov (United States)

NREL Fuel Cell and Hydrogen Technologies Program Fuel Cell and Hydrogen Technologies Program Through its Fuel Cell and Hydrogen Technologies Program, NREL researches, develops, analyzes, and validates fuel cell and hydrogen production, delivery, and storage technologies for transportation

FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters

Science.gov (United States)

Sheng, Xia; Jiang, Xiaotong; Zhao, Hailiang; Wan, Dongjin; Liu, Yongde; Ngwenya, Cleopatra Ashley; Du, Lin

2018-06-01

The 1:1 complexes of two unsaturated esters with 2,2,2-trifluoroethanol (TFE) were investigated experimentally and computationally. The experimental observations of the spectral shifts of the OH-stretching vibrational transitions were obtained at 113 cm-1 for TFE-methyl acrylate (MA) and 92 cm-1 for TFE-vinyl acetate (VA). There are three docking sites in the two unsaturated esters for the incoming TFE. The predicted red shifts of the OH-stretching vibrational transitions were found to be larger for the Osbnd H⋯Odbnd C hydrogen bonded conformer than those for the Osbnd H⋯π and Osbnd H⋯O ones. The binding energies further prove that the Osbnd H⋯Odbnd C hydrogen bonded conformers are the most stable ones. On the basis of the DFT calculations as well as previous works, the carbonyl group is the best docking site for TFE. Furthermore, the thermodynamic equilibrium constants of TFE-MA and TFE-VA were obtained at 0.28 and 0.15 by combining the experimental spectra data and the DFT calculations. Consequently, the Gibbs free energies of formation were determined to be 3.2 and 4.8 kJ mol-1 for TFE-MA and TFE-VA, respectively. The quantum theory of atoms in molecules (AIM) and generalized Kohn-Sham energy decomposition analysis (GKS-EDA) were carried out for further characterization of the hydrogen bonding interactions. GKS-EDA shows an "electrostatic" dominated hydrogen bonding character for the Osbnd H⋯Odbnd C hydrogen bonds.

Effects of alkalinity and salinity at low and high light intensity on hydrogen isotope fractionation of long-chain alkenones produced by Emiliania huxleyi

Directory of Open Access Journals (Sweden)

G. M. Weiss

2017-12-01

Full Text Available Over the last decade, hydrogen isotopes of long-chain alkenones have been shown to be a promising proxy for reconstructing paleo sea surface salinity due to a strong hydrogen isotope fractionation response to salinity across different environmental conditions. However, to date, the decoupling of the effects of alkalinity and salinity, parameters that co-vary in the surface ocean, on hydrogen isotope fractionation of alkenones has not been assessed. Furthermore, as the alkenone-producing haptophyte, Emiliania huxleyi, is known to grow in large blooms under high light intensities, the effect of salinity on hydrogen isotope fractionation under these high irradiances is important to constrain before using δDC37 to reconstruct paleosalinity. Batch cultures of the marine haptophyte E. huxleyi strain CCMP 1516 were grown to investigate the hydrogen isotope fractionation response to salinity at high light intensity and independently assess the effects of salinity and alkalinity under low-light conditions. Our results suggest that alkalinity does not significantly influence hydrogen isotope fractionation of alkenones, but salinity does have a strong effect. Additionally, no significant difference was observed between the fractionation responses to salinity recorded in alkenones grown under both high- and low-light conditions. Comparison with previous studies suggests that the fractionation response to salinity in culture is similar under different environmental conditions, strengthening the use of hydrogen isotope fractionation as a paleosalinity proxy.

Effects of alkalinity and salinity at low and high light intensity on hydrogen isotope fractionation of long-chain alkenones produced by Emiliania huxleyi

Science.gov (United States)

Weiss, Gabriella M.; Pfannerstill, Eva Y.; Schouten, Stefan; Sinninghe Damsté, Jaap S.; van der Meer, Marcel T. J.

2017-12-01

Over the last decade, hydrogen isotopes of long-chain alkenones have been shown to be a promising proxy for reconstructing paleo sea surface salinity due to a strong hydrogen isotope fractionation response to salinity across different environmental conditions. However, to date, the decoupling of the effects of alkalinity and salinity, parameters that co-vary in the surface ocean, on hydrogen isotope fractionation of alkenones has not been assessed. Furthermore, as the alkenone-producing haptophyte, Emiliania huxleyi, is known to grow in large blooms under high light intensities, the effect of salinity on hydrogen isotope fractionation under these high irradiances is important to constrain before using δDC37 to reconstruct paleosalinity. Batch cultures of the marine haptophyte E. huxleyi strain CCMP 1516 were grown to investigate the hydrogen isotope fractionation response to salinity at high light intensity and independently assess the effects of salinity and alkalinity under low-light conditions. Our results suggest that alkalinity does not significantly influence hydrogen isotope fractionation of alkenones, but salinity does have a strong effect. Additionally, no significant difference was observed between the fractionation responses to salinity recorded in alkenones grown under both high- and low-light conditions. Comparison with previous studies suggests that the fractionation response to salinity in culture is similar under different environmental conditions, strengthening the use of hydrogen isotope fractionation as a paleosalinity proxy.

Hydrogen Village : creating hydrogen and fuel cell communities

International Nuclear Information System (INIS)

Smith, G.R.

2009-01-01

The Hydrogen Village (H2V) is a collaborative public-private partnership administered through Hydrogen and Fuel Cells Canada and funded by the Governments of Canada and Ontario. This end user-driven, market development program accelerates the commercialization of hydrogen and fuel cell (FC) technologies throughout the Greater Toronto Area (GTA). The program targets 3 specific aspects of market development, notably deployment of near market technologies in community based stationary and mobile applications; development of a coordinated hydrogen delivery and equipment service infrastructure; and societal factors involving corporate policy and public education. This presentation focused on lessons learned through outreach programs and the deployment of solid oxide fuel cell (SOFC) heat and power generation; indoor and outdoor fuel cell back up power systems; fuel cell-powered forklifts, delivery vehicles, and utility vehicles; hydrogen internal combustion engine powered shuttle buses, sedans, parade float; hydrogen production/refueling stations in the downtown core; and temporary fuel cell power systems

Directing reaction pathways by catalyst active-site selection using self-assembled monolayers.

Science.gov (United States)

Pang, Simon H; Schoenbaum, Carolyn A; Schwartz, Daniel K; Medlin, J Will

2013-01-01

One key route for controlling reaction selectivity in heterogeneous catalysis is to prepare catalysts that exhibit only specific types of sites required for desired product formation. Here we show that alkanethiolate self-assembled monolayers with varying surface densities can be used to tune selectivity to desired hydrogenation and hydrodeoxygenation products during the reaction of furfural on supported palladium catalysts. Vibrational spectroscopic studies demonstrate that the selectivity improvement is achieved by controlling the availability of specific sites for the hydrogenation of furfural on supported palladium catalysts through the selection of an appropriate alkanethiolate. Increasing self-assembled monolayer density by controlling the steric bulk of the organic tail ligand restricts adsorption on terrace sites and dramatically increases selectivity to desired products furfuryl alcohol and methylfuran. This technique of active-site selection simultaneously serves both to enhance selectivity and provide insight into the reaction mechanism.

Hydrogen for buses in London: A scenario analysis of changes over time in refuelling infrastructure costs

International Nuclear Information System (INIS)

Shayegan, S.; Pearson, P.J.G.; Hart, D.

2009-01-01

The lack of a hydrogen refuelling infrastructure is one of the major obstacles to the introduction of the hydrogen vehicles to the road transport market. To help overcome this hurdle a likely transitional solution is to introduce hydrogen for niche applications such as buses or other types of fleet vehicles for which fuel demand is predictable and localised. This paper analyses the costs of different hydrogen production-delivery pathways, via a case study of buses in London. Scenario analysis over time (2007-2025) is used to investigate potential changes to the cost of hydrogen as a result of technology development, growing demand for hydrogen and changes in energy prices (gas and electricity). It is found that factors related to hydrogen demand have the greatest effect on the unit cost of hydrogen, while for the whole of the analysis period, on-site SMR (steam methane reforming) remains the least-cost production-delivery pathway. (author)

Fundamental hydrogen interactions with beryllium : a magnetic fusion perspective.

Energy Technology Data Exchange (ETDEWEB)

Wampler, William R. (Sandia National Laboratories, Albuquerque, NM); Felter, Thomas E.; Whaley, Josh A.; Kolasinski, Robert D.; Bartelt, Norman Charles

2012-03-01

surface hydrogen, providing confirmation of the preferred binding site.

The promise and peril of intensive-site-based ecological research: insights from the Hubbard Brook ecosystem study

Science.gov (United States)

Timothy J. Fahey; Pamela H. Templer; Bruce T. Anderson; John J. Battles; John L. Campbell; Charles T. Driscoll; Anthony R. Fusco; Mark B. Green; Karim-Aly S. Kassam; Nicholas L. Rodenhouse; Lindsey Rustad; Paul G. Schaberg; Matthew A. Vadeboncoeur

2015-01-01

Ecological research is increasingly concentrated at particular locations or sites. This trend reflects a variety of advantages of intensive, site-based research, but also raises important questions about the nature of such spatially delimited research: how well does site based research represent broader areas, and does it constrain scientific discovery? We provide an...

Hydrogen Transport and Trapping in ODS-EUROFER

International Nuclear Information System (INIS)

Esteban, G.A.; Pena, A.; Legarda, F.; Lindau, R.

2006-01-01

Oxide Dispersion Strengthened (ODS) EUROFER is a candidate structural material to be used in the design of several blanket options [R. Lindau et al. Fusion Eng. Des. 75 - 79 (2005) 989]. This type of material allows higher temperature performance (650 o C) than standard RAFM steels and shows improved mechanical properties like superior tensile and creep properties in comparison to the base material EUROFER [R. Lindau, A. Moeslang, M. Schirra, P. Schlossmacher, M. Klimenkov, J. Nucl. Mater. 307-311 (2002) 769]. Together with mechanical and activation properties, the characterization of hydrogen isotope transport properties in any fusion technology material is compulsory because they affect important issues of the blanket concept using a specific collection of materials, such as the fuel economy, plasma stability and the radiological security of the fusion reactor. The hydrogen interaction properties of permeability, diffusivity and Sieverts' constant in ODS-EUROFER are experimentally evaluated by using the gas evolution permeation technique. The results are analysed together with the properties of the base material in order to study the influence of the particular microstructure of ODS in the hydrogen transport. Higher permeability of hydrogen in ODS-EUROFER has been obtained in comparison to the base material EUROFER. The effect of trapping showing a high time lag for non steady-state permeation has been noticed in the low temperature range. The trapping phenomena is identified to be the cause of such effect and the presence of nanoparticles of Yttria the reason for the source of additional trapping sites. The concluding remark is a decrease in the diffusivity and an increase in the solubility of hydrogen in the material at low temperature. All the hydrogen transport parameters obtained for ODS-EUROFER are compared to the properties of base material and available data corresponding to other RAFM steels of the same kind. (author)

Ultrafast Hydrogen-Bonding Dynamics in Amyloid Fibrils.

Science.gov (United States)

Pazos, Ileana M; Ma, Jianqiang; Mukherjee, Debopreeti; Gai, Feng

2018-06-08

While there are many studies on the subject of hydrogen bonding dynamics in biological systems, few, if any, have investigated this fundamental process in amyloid fibrils. Herein, we seek to add insight into this topic by assessing the dynamics of a hydrogen bond buried in the dry interface of amyloid fibrils. To prepare a suitable model peptide system for this purpose, we introduce two mutations into the amyloid-forming Aβ(16-22) peptide. The first one is a lysine analog at position 19, which is used to help form structurally homogeneous fibrils, and the second one is an aspartic acid derivative (DM) at position 17, which is intended (1) to be used as a site-specific infrared probe and (2) to serve as a hydrogen-bond acceptor to lysine so that an inter-β-sheet hydrogen bond can be formed in the fibrils. Using both infrared spectroscopy and atomic force microscopy, we show that (1) this mutant peptide indeed forms well defined fibrils, (2) when bulk solvent is removed, there is no detectable water present in the fibrils, (3) infrared results obtained with the DM probe are consistent with a protofibril structure that is composed of two antiparallel β-sheets stacked in a parallel fashion, leading to formation of the expected hydrogen bond. Using two-dimensional infrared spectroscopy, we further show that the dynamics of this hydrogen bond occur on a timescale of ~2.3 ps, which is attributed to the rapid rotation of the -NH3+ group of lysine around its Cε-Nζ bond. Taken together, these results suggest that (1) DM is a useful infrared marker in facilitating structure determination of amyloid fibrils and (2) even in the tightly packed core of amyloid fibrils certain amino acid sidechains can undergo ultrafast motions, hence contributing to the thermodynamic stability of the system.

Surveillance of Site A and Plot M

International Nuclear Information System (INIS)

Golchert, N.W.

1993-05-01

The results of the environmental surveillance program conducted at Site A/Plot M in the Palos Forest Preserve area for CY 1992 are presented. The surveillance program is the ongoing remedial action that resulted from the 1976--1978 radiological characterization of the site. That study determined that very low levels of hydrogen-3 (as tritiated water) had migrated from the burial ground and were present in two nearby hand-pumped picnic wells. The current program consists of sample collection and analysis of air, surface and subsurface water, and bottom sediment. The results of the analyses are used to (1) determine the migration pathway of water from the burial ground (Plot M) to the hand-pumped picnic wells, (2) establish if buried radionuclides other than hydrogen-3 have migrated, and (3) generally characterize the radiological environment of the area. Hydrogen-3 in the Red Gate Woods picnic wells was still detected this year, but the average and maximum concentrations were significantly less than found earlier. Tritiated water continues to be detected in a number of wells, boreholes, dolomite holes, and a surface stream. For many years it was the only radionuclide found to have migrated in measurable quantities. Analyses since 1984 have indicated the presence of low levels of strontium-90 in water from a number of boreholes next to Plot M. The available data does not allow a firm conclusion as to whether the presence of this nuclide represents recent migration or movement that may have occurred before Plot M was capped. The results of the surveillance program continue to indicate that the radioactivity remaining at Site A/Plot M does not endanger the health or safety of the public visiting the site, using the picnic area, or living in the vicinity

Hydrogen energy assessment

Energy Technology Data Exchange (ETDEWEB)

Salzano, F J; Braun, C [eds.

1977-09-01

The purpose of this assessment is to define the near term and long term prospects for the use of hydrogen as an energy delivery medium. Possible applications of hydrogen are defined along with the associated technologies required for implementation. A major focus in the near term is on industrial uses of hydrogen for special applications. The major source of hydrogen in the near term is expected to be from coal, with hydrogen from electric sources supplying a smaller fraction. A number of potential applications for hydrogen in the long term are identified and the level of demand estimated. The results of a cost benefit study for R and D work on coal gasification to hydrogen and electrolytic production of hydrogen are presented in order to aid in defining approximate levels of R and D funding. A considerable amount of data is presented on the cost of producing hydrogen from various energy resources. A key conclusion of the study is that in time hydrogen is likely to play a role in the energy system; however, hydrogen is not yet competitive for most applications when compared to the cost of energy from petroleum and natural gas.

Constraining Lipid Biomarker Paleoclimate Proxies in a Small Arctic Watershed

Science.gov (United States)

Dion-Kirschner, H.; McFarlin, J. M.; Axford, Y.; Osburn, M. R.

2017-12-01

Arctic amplification of climate change renders high-latitude environments unusually sensitive to changes in climatic conditions (Serreze and Barry, 2011). Lipid biomarkers, and their hydrogen and carbon isotopic compositions, can yield valuable paleoclimatic and paleoecological information. However, many variables affect the production and preservation of lipids and their constituent isotopes, including precipitation, plant growth conditions, biosynthesis mechanisms, and sediment depositional processes (Sachse et al., 2012). These variables are particularly poorly constrained for high-latitude environments, where trees are sparse or not present, and plants grow under continuous summer light and cool temperatures during a short growing season. Here we present a source-to-sink study of a single watershed from the Kangerlussuaq region of southwest Greenland. Our analytes from in and around `Little Sugarloaf Lake' (LSL) include terrestrial and aquatic plants, plankton, modern lake water, surface sediments, and a sediment core. This diverse sample set allows us to fulfill three goals: 1) We evaluate the production of lipids and isotopic signatures in the modern watershed in comparison to modern climate. Our data exhibit genus-level trends in leaf wax production and isotopic composition, and help clarify the difference between terrestrial and aquatic signals. 2) We evaluate the surface sediment of LSL to determine how lipid biomarkers from the watershed are incorporated into sediments. We constrain the relative contributions of terrestrial plants, aquatic plants, and other aquatic organisms to the sediment in this watershed. 3) We apply this modern source-to-sink calibration to the analysis of a 65 cm sediment core record. Our core is organic-rich, and relatively high deposition rates allow us to reconstruct paleoenvironmental changes with high resolution. Our work will help determine the veracity of these common paleoclimate proxies, specifically for research in

Emergence of a high-temperature superconductivity in hydrogen cycled Pd compounds as an evidence for super-stoichiometric H/D sites

International Nuclear Information System (INIS)

Lipson, Andrei; Castano, Carlos; Miley, George; Lipson, Andrei; Lyakhov, Boris; Mitin, Alexander

2006-01-01

Transport and magnetic properties of hydrogen cycled PdH x and Pd/PdO:H x (x ∼ = (4/6) x 10 -4 ) nano-composite consisting of a Pd matrix with hydrogen trapped inside dislocation cores have been studied. The results suggest emergence of a high-temperature superconductivity stale of a condensed hydrogen phase confined inside deep dislocation cores in the Pd matrix. The possible role of hydrogen/deuterium filled dislocation nano-tubes is discussed. These dislocation cores could be considered as active centers of LENR triggering due to (i) short D-D separation distance (∼Bohr radius); (ii) high-local D-loading in the Pd and the corresponding effective lattice compression; (iii) a large optic phonon energy resulting in a most effective lattice-nuclei energy transfer

Non-equilibrium hydrogen exchange for determination of H-bond strength and water accessibility in solid proteins.

Science.gov (United States)

Grohe, Kristof; Movellan, Kumar Tekwani; Vasa, Suresh Kumar; Giller, Karin; Becker, Stefan; Linser, Rasmus

2017-05-01

We demonstrate measurement of non-equilibrium backbone amide hydrogen-deuterium exchange rates (HDX) for solid proteins. The target of this study are the slowly exchanging residues in solid samples, which are associated with stable secondary-structural elements of proteins. These hydrogen exchange processes escape methods measuring equilibrium exchange rates of faster processes. The method was applied to a micro-crystalline preparation of the SH3 domain of chicken α-spectrin. Therefore, from a 100% back-exchanged micro-crystalline protein preparation, the supernatant buffer was exchanged by a partially deuterated buffer to reach a final protonation level of approximately 20% before packing the sample in a 1.3 mm rotor. Tracking of the HN peak intensities for 2 weeks reports on site-specific hydrogen bond strength and also likely reflects water accessibility in a qualitative manner. H/D exchange can be directly determined for hydrogen-bonded amides using 1 H detection under fast magic angle spinning. This approach complements existing methods and provides the means to elucidate interesting site-specific characteristics for protein functionality in the solid state.

Hydrogenation and hydrodeoxygenation of biomass-derived oxygenates to liquid alkanes for transportation fuels

Directory of Open Access Journals (Sweden)

Shaohui Sun

2018-04-01

Full Text Available An attractive approach for the production of transportation fuels from renewable biomass resources is to convert oxygenates into alkanes. In this paper, C5–C20 alkanes formed via the hydrogenation and hydrodeoxygenation of the oligomers of furfuryl alcohol(FA can be used as gasoline, diesel and jet fuel fraction. The first step of the process is the oligomers of FA convert into hydrogenated products over Raney Ni catalyst in a batch reactor. The second step of the process converts hydrogenated products to alkanes via hydrodeoxygenation over different bi-functional catalysts include hydrogenation and acidic deoxidization active sites. After this process, the oxygen content decreased from 22.1 wt% in the oligomers of FA to 0.58 wt% in the hydrodeoxygenation products.

Hydrogen retention and release from uranium dioxide

International Nuclear Information System (INIS)

Sherman, D.F.

1987-08-01

The ceramic samples (UO 2 ) are exposed to high pressure hydrogen gas at a fixed temperature for a time sufficient to achieve equilibrium. After rapid quenching, the hydrogen-saturated sample is transferred to a vacuum-outgassing furnace. The sample is outgassed in a linear temperature ramp and the released hydrogen is detected by an in-situ mass spectrometer. This technique measures the rate of release of hydrogen with a sensitivity level of about 2 ng of hydrogen (as D 2 ) per hour. In this study, experiments were conducted on both polycrystalline and single-crystal UO 2 . Experimental variables included temperature (1000 to 1600 0 C) and infusion pressure (5 to 32 atm D 2 ), and for the polycrystalline specimen, stoichiometry. Dissolution of H 2 in both single-crystal and polycrystalline UO 2 was found to obey Seivert's law. The Sievert's law constant of deuterium in single-crystal UO 2 was determined to be: 3.0 x 10 7 exp(-235 kJ/RT) ppM atomic/√atm and for polycrystalline UO 2 : 5.5 x 10 4 exp(-100 kJ/RT) ppM atomic/√atm. The solubility of hydrogen in hypostoichiometric urania was found to be up to three orders of magnitude greater than in stoichiometric UO 2 depending on the O/U ratios, implying the anion vacancy is the primary solution site in the UO 2 lattice. The release-rate curves for the single crystal and polycrystalline UO 2 specimens exhibited multiple peaks, with most of the deuterium released between 600 and 1200 0 C for the polycrystalline samples, and between 700 and 1800 0 C in the single-crystal specimens. This release of hydrogen from UO 2 could not be adequately modeled as diffusion or diffusion with trapping and resolution. It was determined that release was governed by release from traps in both the polycrystalline and single crystal UO 2 specimens. 40 refs., 72 figs., 6 tabs

Hydrogen separation process

Science.gov (United States)

Mundschau, Michael [Longmont, CO; Xie, Xiaobing [Foster City, CA; Evenson, IV, Carl; 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.

Hydrogen energy stations: along the roadside to the hydrogen economy

International Nuclear Information System (INIS)

Clark, W.W.; Rifkin, J.; O'Connor, T.; Swisher, J.; Lipman, T.; Rambach, G.

2005-01-01

Hydrogen has become more than an international topic of discussion within government and among industry. With the public announcements from the European Union and American governments and an Executive Order from the Governor of California, hydrogen has become a ''paradigm change'' targeted toward changing decades of economic and societal behaviours. The public demand for clean and green energy as well as being ''independent'' or not located in political or societal conflict areas, has become paramount. The key issues are the commitment of governments through public policies along with corporations. Above all, secondly, the advancement of hydrogen is regional as it depends upon infrastructure and fuel resources. Hence, the hydrogen economy, to which the hydrogen highway is the main component, will be regional and creative. New jobs, businesses and opportunities are already emerging. And finally, the costs for the hydrogen economy are critical. The debate as to hydrogen being 5 years away from being commercial and available in the marketplace versus needing more research and development contradicts the historical development and deployment of any new technology be it bio-science, flat panel displays, computers or mobile phones. The market drivers are government regulations and standards soon thereafter matched by market forces and mass production. Hydrogen is no different. What this paper does is describes is how the hydrogen highway is the backbone to the hydrogen economy by becoming, with the next five years, both regional and commercial through supplying stationary power to communities. Soon thereafter, within five to ten years, these same hydrogen stations will be serving hundreds and then thousands of hydrogen fuel powered vehicles. Hydrogen is the fuel for distributed energy generation and hence positively impacts the future of public and private power generators. The paradigm has already changed. (author)

A Biomimetic Approach to New Adsorptive Hydrogen Storage Metal-Organic Frameworks

Energy Technology Data Exchange (ETDEWEB)

Zhou, Hongcai J [Texas A& M University

2015-08-12

In the past decades, there has been an escalation of interest in the study of MOFs due to their fascinating structures and intriguing application potentials. Their exceptionally high surface areas, uniform yet tunable pore sizes, and well-defined adsorbate-MOF interaction sites make them suitable for hydrogen storage. Various strategies to increase the hydrogen capacity of MOFs, such as constructing pore sizes comparable to hydrogen molecules, increasing surface area and pore volume, utilizing catenation, and introducing coordinatively unsaturated metal centers (UMCs) have been widely explored to increase the hydrogen uptake of the MOFs. MOFs with hydrogen uptake approaching the DOE gravimetric storage goal under reasonable pressure but cryo- temperature (typically 77 K) were achieved. However, the weak interaction between hydrogen molecules and MOFs has been the major hurdle limiting the hydrogen uptake of MOFs at ambient temperature. Along the road, we have realized both high surface area and strong interaction between framework and hydrogen are equally essential for porous materials to be practically applicable in Hydrogen storage. Increasing the isosteric heats of adsorption for hydrogen through the introduction of active centers into the framework could have great potential on rendering the framework with strong interaction toward hydrogen. Approaches on increasing the surface areas and improving hydrogen affinity by optimizing size and structure of the pores and the alignment of active centers around the pores in frameworks have been pursued, for example: (a) the introduction of coordinatively UMC (represents a metal center missing multiple ligands) with potential capability of multiple dihydrogen-binding (Kubas type, non-dissociative) per UMC, (b) the design and synthesis of proton-rich MOFs in which a + H3 binds dihydrogen just like a metal ion does, and (c) the preparation of MOFs and PPNs with well aligned internal electric fields. We believe the

The effects of nanoscale geometry and spillover on room temperature storage of hydrogen on silica nanosprings

International Nuclear Information System (INIS)

Corti, Giancarlo; Zhan, Yingqian; Wang, Lidong; Hare, Brian; Cantrell, Timothy; II, Miles Beaux; Prakash, Tej; Ytreberg, F Marty; McIlroy, David N; Miller, Michael A

2013-01-01

Silica nanosprings (NSs) consisting of multiple nanowires intertwined were demonstrated to reversibly store 0.85 wt% hydrogen at 20 bar and room temperature. X-ray photoelectron spectroscopy indicates a mixed 3 + –4 + ionization state of the silicon atoms and partially explains the enhanced surface adsorption of H 2 relative to other forms of silica. Theoretical modeling and simulation using a Lennard-Jones potential demonstrated that interstitial sites between the silica nanowires forming the NS are energetically more favorable adsorption sites relative to single nanowires. The addition of Pd nanoparticles to the surface of the silica NSs was demonstrated to increase the hydrogen storage capacity to ≈3.5 wt% at 66 bar and room temperature. Palladium-nanoparticle-induced hydrogen spillover is attributed to the enhanced storage capacity relative to bare silica NSs. (paper)

Prospects of sugarcane milling waste utilization for hydrogen production in India

International Nuclear Information System (INIS)

Singh, S.P.; Asthana, R.K.; Singh, A.P.

2007-01-01

Cane-sugar producing countries also generate sufficient waste (bagasse) that is mostly utilized ''on-site'' as a replacement to coal in specialized boilers. In addition to sugar and molasses, about 25% by-product of the cane milling is bagasse that still retains 2.5% sugar on dry wt. basis.This paper deals with the prospects of bagasse fermentation for hydrogen production. It seems relevant, as India and Brazil are the major sugarcane producers in the world. The results obtained confirm bagasse, annually generated to a tune of 40 Mt (million tons) in India, can be diverted from the conventional burning or composting to fermentative hydrogen production in a cost-effective way. The processing cost of bagasse for hydrogen production (3Nm 3 ) equivalent to 1L petrol is about half. The system optimization for accessibility of polysaccharides in bagasse and the use of genetically efficient bacterial strains for agrowaste-based hydrogen production seems the ideal option for clean energy generation

Mechanical tunability via hydrogen bonding in metal-organic frameworks with the perovskite architecture.

Science.gov (United States)

Li, Wei; Thirumurugan, A; Barton, Phillip T; Lin, Zheshuai; Henke, Sebastian; Yeung, Hamish H-M; Wharmby, Michael T; Bithell, Erica G; Howard, Christopher J; Cheetham, Anthony K

2014-06-04

Two analogous metal-organic frameworks (MOFs) with the perovskite architecture, [C(NH2)3][Mn(HCOO)3] (1) and [(CH2)3NH2][Mn(HCOO)3] (2), exhibit significantly different mechanical properties. The marked difference is attributed to their distinct modes of hydrogen bonding between the A-site amine cation and the anionic framework. The stronger cross-linking hydrogen bonding in 1 gives rise to Young's moduli and hardnesses that are up to twice those in 2, while the thermal expansion is substantially smaller. This study presents clear evidence that the mechanical properties of MOF materials can be substantially tuned via hydrogen-bonding interactions.

Canadian Hydrogen Association workshop on building Canadian strength with hydrogen systems. Proceedings

International Nuclear Information System (INIS)

2006-01-01

The Canadian Hydrogen Association workshop on 'Building Canadian Strength with Hydrogen Systems' was held in Montreal, Quebec, Canada on October 19-20, 2006. Over 100 delegates attended the workshop and there were over 50 presentations made. The Canadian Hydrogen Association (CHA) promotes the development of a hydrogen infrastructure and the commercialization of new, efficient and economic methods that accelerate the adoption of hydrogen technologies that will eventually replace fossil-based energy systems to reduce greenhouse gas emissions. This workshop focused on defining the strategic direction of research and development that will define the future of hydrogen related energy developments across Canada. It provided a forum to strengthen the research, development and innovation linkages among government, industry and academia to build Canadian strength with hydrogen systems. The presentations described new technologies and the companies that are making small scale hydrogen and hydrogen powered vehicles. Other topics of discussion included storage issues, hydrogen safety, competition in the hydrogen market, hydrogen fuel cell opportunities, nuclear-based hydrogen production, and environmental impacts