WorldWideScience

Sample records for model hydrogen molecule-hydrogen

  1. Thermal behavior of a 13-molecule hydrogen cluster under pressure.

    Science.gov (United States)

    Santamaria, Rubén; Soullard, Jacques; Jellinek, Julius

    2010-03-28

    The thermal behavior of a 13-molecule hydrogen cluster is studied as a function of pressure and temperature using a combination of trajectory and density functional theory simulations. The analysis is performed in terms of characteristic descriptors such as caloric curve, root-mean-square bond length fluctuation, pair correlation function, velocity autocorrelation function, volume thermal expansion, and diffusion coefficients. The discussion addresses on the peculiarities of the transition from the ordered-to-disordered state as exhibited by the cluster under different pressures and temperatures.

  2. The Physiological Function and Molecular Mechanism of Signaling Molecule Hydrogen Sulfide in Plants%气体信号分子硫化氢在植物中的生理功能及作用机制

    Institute of Scientific and Technical Information of China (English)

    郭鸿鸣; 肖天宇; 谢彦杰

    2016-01-01

    硫化氢(hydrogen sulfide,H2S)是继一氧化氮(nitric oxide,NO)和一氧化碳(carbon monoxide,CO)之后发现的第3种气体信号分子,它能参与生物体内的多种生理生化过程并发挥特定功能.在动物体内,H2S能够调节血管及神经系统功能.植物也能通过产生内源H2S来提高对环境的适应能力,缓解多种逆境胁迫造成的损伤和毒害,参与特定的生理代谢过程,诸如参与气孔运动和延缓衰老等.本文从H2S产生和代谢途径、已发现的生理功能和信号转导机制等方面综述H2S在植物中的最新研究进展,同时也探讨了H2S与其它信号分子的相互作用以及H2S对蛋白质的修饰机制.

  3. INTEGRATED HYDROGEN STORAGE SYSTEM MODEL

    Energy Technology Data Exchange (ETDEWEB)

    Hardy, B

    2007-11-16

    Hydrogen storage is recognized as a key technical hurdle that must be overcome for the realization of hydrogen powered vehicles. Metal hydrides and their doped variants have shown great promise as a storage material and significant advances have been made with this technology. In any practical storage system the rate of H2 uptake will be governed by all processes that affect the rate of mass transport through the bed and into the particles. These coupled processes include heat and mass transfer as well as chemical kinetics and equilibrium. However, with few exceptions, studies of metal hydrides have focused primarily on fundamental properties associated with hydrogen storage capacity and kinetics. A full understanding of the complex interplay of physical processes that occur during the charging and discharging of a practical storage system requires models that integrate the salient phenomena. For example, in the case of sodium alanate, the size of NaAlH4 crystals is on the order of 300nm and the size of polycrystalline particles may be approximately 10 times larger ({approx}3,000nm). For the bed volume to be as small as possible, it is necessary to densely pack the hydride particles. Even so, in packed beds composed of NaAlH{sub 4} particles alone, it has been observed that the void fraction is still approximately 50-60%. Because of the large void fraction and particle to particle thermal contact resistance, the thermal conductivity of the hydride is very low, on the order of 0.2 W/m-{sup o}C, Gross, Majzoub, Thomas and Sandrock [2002]. The chemical reaction for hydrogen loading is exothermic. Based on the data in Gross [2003], on the order of 10{sup 8}J of heat of is released for the uptake of 5 kg of H{sub 2}2 and complete conversion of NaH to NaAlH{sub 4}. Since the hydride reaction transitions from hydrogen loading to discharge at elevated temperatures, it is essential to control the temperature of the bed. However, the low thermal conductivity of the hydride

  4. Modeling leaks from liquid hydrogen storage systems.

    Energy Technology Data Exchange (ETDEWEB)

    Winters, William Stanley, Jr.

    2009-01-01

    This report documents a series of models for describing intended and unintended discharges from liquid hydrogen storage systems. Typically these systems store hydrogen in the saturated state at approximately five to ten atmospheres. Some of models discussed here are equilibrium-based models that make use of the NIST thermodynamic models to specify the states of multiphase hydrogen and air-hydrogen mixtures. Two types of discharges are considered: slow leaks where hydrogen enters the ambient at atmospheric pressure and fast leaks where the hydrogen flow is usually choked and expands into the ambient through an underexpanded jet. In order to avoid the complexities of supersonic flow, a single Mach disk model is proposed for fast leaks that are choked. The velocity and state of hydrogen downstream of the Mach disk leads to a more tractable subsonic boundary condition. However, the hydrogen temperature exiting all leaks (fast or slow, from saturated liquid or saturated vapor) is approximately 20.4 K. At these temperatures, any entrained air would likely condense or even freeze leading to an air-hydrogen mixture that cannot be characterized by the REFPROP subroutines. For this reason a plug flow entrainment model is proposed to treat a short zone of initial entrainment and heating. The model predicts the quantity of entrained air required to bring the air-hydrogen mixture to a temperature of approximately 65 K at one atmosphere. At this temperature the mixture can be treated as a mixture of ideal gases and is much more amenable to modeling with Gaussian entrainment models and CFD codes. A Gaussian entrainment model is formulated to predict the trajectory and properties of a cold hydrogen jet leaking into ambient air. The model shows that similarity between two jets depends on the densimetric Froude number, density ratio and initial hydrogen concentration.

  5. Modelling Hydrogen Reduction and Hydrodeoxygenation of Oxygenates

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Y.; Xu, Q.; Cheah, S.

    2013-01-01

    Based on Density Functional Theory (DFT) simulations, we have studied the reduction of nickel oxide and biomass derived oxygenates (catechol, guaiacol, etc.) in hydrogen. Both the kinetic barrier and thermodynamic favorability are calculated with respect to the modeled reaction pathways. In early-stage reduction of the NiO(100) surface by hydrogen, the pull-off of the surface oxygen atom and simultaneous activation of the nearby Ni atoms coordinately dissociate the hydrogen molecules so that a water molecule can be formed, leaving an oxygen vacancy on the surface. In hydrogen reaction with oxygenates catalyzed by transition metals, hydrogenation of the aromatic carbon ring normally dominates. However, selective deoxygenation is of particular interest for practical application such as biofuel conversion. Our modeling shows that doping of the transition metal catalysts can change the orientation of oxygenates adsorbed on metal surfaces. The correlation between the selectivity of reaction and the orientation of adsorption are discussed.

  6. Unified Model of Purification Units in Hydrogen Networks

    Institute of Scientific and Technical Information of China (English)

    吴思东; 王彧斐; 冯霄

    2014-01-01

    Purification processes are widely used in hydrogen networks of refineries to increase hydrogen reuse. In refineries, hydrogen purification techniques include hydrocarbon, hydrogen sulfide and CO removal units. In addi-tion, light hydrocarbon recovery from the hydrogen source streams can also result in hydrogen purification. In order to simplify the superstructure and mathematical model of hydrogen network integration, the models of different pu-rification processes are unified in this paper, including mass balance and the expressions for hydrogen recovery and impurity removal ratios, which are given for all the purification units in refineries. Based on the proposed unified model, a superstructure of hydrogen networks with purification processes is constructed.

  7. Modeling of hydrogen interactions with beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Longhurst, G.R. [Lockheed Martin Idaho Technologies Co., Idaho Falls, ID (United States)

    1998-01-01

    In this paper, improved mathematical models are developed for hydrogen interactions with beryllium. This includes the saturation effect observed for high-flux implantation of ions from plasmas and retention of tritium produced from neutronic transmutations in beryllium. Use of the models developed is justified by showing how they can replicated experimental data using the TMAP4 tritium transport code. (author)

  8. Modeling of vehicular hydrogen storage transfer processes

    Energy Technology Data Exchange (ETDEWEB)

    Viola, J.; Ventner, R.D. [Toronto Univ., ON (Canada). Dept. of Mechanical and Industrial Engineering; Bose, T.; Benard, P. [Quebec Univ., Trois-Rivieres, PQ (Canada)

    2003-07-01

    The acceptance of hydrogen as an alternate fuel for powering vehicles depends on several factors, such as the performance properties of hydrogen fuels, the behaviour of the vehicle in terms of power response, and the handling of the fuel during the transfer operation to the vehicle. This paper presents a study which examined the transfer of fuel and compared the fueling processes of several hydrogen storage methods on a vehicle. The study involved a computer-simulation of different hydrogen storage systems to compare the characteristics of the various transfer processes. The thermodynamics of hydrogen transfer from a defined initial condition to its final state was studied. Tabulations of energy requirements, temperature and pressure variations, and limitations concerning the transfer rate were provided. The fueling procedure was simulated using dynamic models, and the components from the initial to the final equilibrium state within the vehicle were characterized. The fluctuations in the system during the physical transfer operations were illustrated. Some of the safety risks include passive risks from toxic and low temperature or cryogenic effects, and explosion and combustion. The authors used fuzzy analysis of survey results to examine safety, which is more subjective in nature than the other properties modeled. An introduction to fuzzy logic was presented, followed by a description of the method used. 2 refs., 7 figs.

  9. Modeling the Hydrogen Bond within Molecular Dynamics

    Science.gov (United States)

    Lykos, Peter

    2004-01-01

    The structure of a hydrogen bond is elucidated within the framework of molecular dynamics based on the model of Rahman and Stillinger (R-S) liquid water treatment. Thus, undergraduates are exposed to the powerful but simple use of classical mechanics to solid objects from a molecular viewpoint.

  10. 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.

  11. Kinetic models for fermentative hydrogen production: A review

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianlong; Wan, Wei [Laboratory of Environmental Technology, INET, Tsinghua University, Beijing 100084 (China)

    2009-05-15

    The kinetic models were developed and applied for fermentative hydrogen production. They were used to describe the progress of a batch fermentative hydrogen production process, to investigate the effects of substrate concentration, inhibitor concentration, temperatures, pH, and dilution rates on the process of fermentative hydrogen production, and to establish the relationship among the substrate degradation rate, the hydrogen-producing bacteria growth rate and the product formation rate. This review showed that the modified Gompertz model was widely used to describe the progress of a batch fermentative hydrogen production process, while the Monod model was widely used to describe the effects of substrate concentration on the rates of substrate degradation, hydrogen-producing bacteria growth and hydrogen production. Arrhenius model was used a lot to describe the effects of temperature on fermentative hydrogen production, while modified Han-Levenspiel model was used to describe the effects of inhibitor concentration on fermentative hydrogen production. The Andrew model was used to describe the effects of H{sup +} concentration on the specific hydrogen production rate, while the Luedeking-Piret model and its modified form were widely used to describe the relationship between the hydrogen-producing bacteria growth rate and the product formation rate. Finally, some suggestions for future work with these kinetic models were proposed. (author)

  12. Modelling Neutral Hydrogen Discs of Spiral Galaxies

    Institute of Scientific and Technical Information of China (English)

    林伟鹏; 洪碧海

    2002-01-01

    We present an analytical model of a neutral hydrogen disc in a spiral galaxy. The gas disc of the spiral galaxy isassumed to have an exponential surface density profile and to be ionized by the cosmic ultraviolet background.To compare with observations, we consider the disc position angle and inclination angle for a line of sight goingthrough the galaxy disc. The HI column densities depend on the strength of ionizing field and disc position andinclination. The model was applied to NGC 3198 and the results were compared with observational data. TheHI disc profile at large disc radii can be tested by further HI observations using radio telescopes with a largeraperture than the present facilities. This HI disc model can be used to predict quasar absorption line systems bygalaxy discs if quasar lines of sight go through the discs.

  13. Modeling of hydrogenation kinetics from triglyceride compositional data.

    Science.gov (United States)

    Holser, Ronald A; List, Gary R; King, Jerry W; Holliday, Russell L; Neff, William E

    2002-11-20

    A mathematical model was developed to describe the reduction of soybean oil triglycerides during hydrogenation. The model was derived from reaction and transport mechanisms and formulated into a system of first-order irreversible rate expressions that included terms for temperature, hydrogen pressure, and catalyst concentration. The model parameters were estimated from experimental data, and the model was used to simulate the results of hydrogenation performed over the pressure range of 0.069-6.9 MPa. The model could be extended to include geometrical isomers formed during hydrogenation.

  14. A ’Hydrogen Partitioning’ Model for Hydrogen Assisted Crack Growth.

    Science.gov (United States)

    1984-09-01

    ABSTRACT’ (Centfaue en revere aide it MWueaein ~VIdantiv by hioc ehm ~m) A "hydrogen partitioning"’ model has been developed to account for the pressure and...boundaries are strong trapping sites for hydrogen [19-21]. The equilibrium partitioning of hydrogen between the grain boundaries and the lattice can...has been estimated to be 73 k/mol, which satisfies the requirement of binding enthalpy for strong traps. (iii) The pressure dependence of T is

  15. Hirshfeld atom refinement for modelling strong hydrogen bonds.

    Science.gov (United States)

    Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

    2014-09-01

    High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

  16. Modeling liquid hydrogen cavitating flow with the full cavitation model

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, X.B.; Qiu, L.M.; Qi, H.; Zhang, X.J.; Gan, Z.H. [Institute of Refrigeration and Cryogenic Engineering, Zhejiang University, Hangzhou 310027 (China)

    2008-12-15

    Cavitation is the formation of vapor bubbles within a liquid where flow dynamics cause the local static pressure to drop below the vapor pressure. This paper strives towards developing an effective computational strategy to simulate liquid hydrogen cavitation relevant to liquid rocket propulsion applications. The aims are realized by performing a steady state computational fluid dynamic (CFD) study of liquid hydrogen flow over a 2D hydrofoil and an axisymmetric ogive in Hord's reports with a so-called full cavitation model. The thermodynamic effect was demonstrated with the assumption of thermal equilibrium between the gas phase and liquid phase. Temperature-dependent fluid thermodynamic properties were specified along the saturation line from the ''Gaspak 3.2'' databank. Justifiable agreement between the computed surface pressure, temperature and experimental data of Hord was obtained. Specifically, a global sensitivity analysis is performed to examine the sensitivity of the turbulent computations to the wall grid resolution, wall treatments and changes in model parameters. A proper near-wall model and grid resolution were suggested. The full cavitation model with default model parameters provided solutions with comparable accuracy to sheet cavitation in liquid hydrogen for the two geometries. (author)

  17. A model for pressurized hydrogen induced thin film blisters

    NARCIS (Netherlands)

    van den Bos, R.A.J.M.; Reshetniak, V.; Lee, Christopher James; Benschop, Jozef Petrus Henricus; Bijkerk, Frederik

    2016-01-01

    We introduce a model for hydrogen induced blister formation in nanometer thick thin films. The model assumes that molecular hydrogen gets trapped under a circular blister cap causing it to deflect elastically outward until a stable blister is formed. In the first part, the energy balance required

  18. A model for pressurized hydrogen induced thin film blisters

    NARCIS (Netherlands)

    Bos, van den R.A.J.M.; Reshetniak, V.; Lee, C.J.; Benschop, J.P.H.; Bijkerk, F.

    2016-01-01

    We introduce a model for hydrogen induced blister formation in nanometer thick thin films. The model assumes that molecular hydrogen gets trapped under a circular blister cap causing it to deflect elastically outward until a stable blister is formed. In the first part, the energy balance required fo

  19. Hydrogen scattering from a cesiated surface model

    Science.gov (United States)

    Rutigliano, Maria; Palma, Amedeo; Sanna, Nico

    2017-10-01

    A cesiated surface model was considered to study the dynamics of hydrogen atom scattering using a semiclassical collisional method. Using dipole correction method, the work function of the considered surface, is calculated to be 1.81 eV (± 0.02) eV. The Potential Energy Surface for the interaction of H atoms with the surface was determined via first principle electronic structure calculations including the interaction with both Cs and Mo atoms of the surface. We found the scattered H atoms to have a negative partial charge of nearly 0.4 with the backscattered flux arising mainly from H atoms impinging directly (or very close) to Cs atoms on the surface. On the contrary, H atoms impinging in the voids between the Cs atoms propagate through the first Cs layer and remain adsorbed. The propagation occurs mainly in the vertical direction. The scattering probability after a very quick increase remains almost constant around an average value of 0.35.

  20. A model for pressurized hydrogen induced thin film blisters

    OpenAIRE

    Bos, R. A. J. M. van den; Reshetniak, V.; Lee, C. J.; Benschop1, J; Bijkerk, F

    2016-01-01

    We introduce a model for hydrogen induced blister formation in nanometer thick thin films. The model assumes that molecular hydrogen gets trapped under a circular blister cap causing it to deflect elastically outward until a stable blister is formed. In the first part, the energy balance required for a stable blister is calculated. From this model, the adhesion energy of the blister cap, the internal pressure and the critical H-dose for blister formation can be calculated. In the second part,...

  1. System level permeability modeling of porous hydrogen storage materials.

    Energy Technology Data Exchange (ETDEWEB)

    Kanouff, Michael P.; Dedrick, Daniel E.; Voskuilen, Tyler (Purdue University, West Lafayette, IN)

    2010-01-01

    A permeability model for hydrogen transport in a porous material is successfully applied to both laboratory-scale and vehicle-scale sodium alanate hydrogen storage systems. The use of a Knudsen number dependent relationship for permeability of the material in conjunction with a constant area fraction channeling model is shown to accurately predict hydrogen flow through the reactors. Generally applicable model parameters were obtained by numerically fitting experimental measurements from reactors of different sizes and aspect ratios. The degree of channeling was experimentally determined from the measurements and found to be 2.08% of total cross-sectional area. Use of this constant area channeling model and the Knudsen dependent Young & Todd permeability model allows for accurate prediction of the hydrogen uptake performance of full-scale sodium alanate and similar metal hydride systems.

  2. Modelling the global tropospheric molecular hydrogen cycle

    NARCIS (Netherlands)

    Pieterse, G.

    2013-01-01

    Would urban air quality and climate improve if we replaced the fossil fuels by molecular hydrogen (H2) as an energy carrier? A quantitative answer to this question requires a thorough understanding of the current role of H2 in the Earth’s atmosphere. On its own, H2 does not impact climate, as for ex

  3. Modelling the global tropospheric molecular hydrogen cycle

    NARCIS (Netherlands)

    Pieterse, G.

    2013-01-01

    Would urban air quality and climate improve if we replaced the fossil fuels by molecular hydrogen (H2) as an energy carrier? A quantitative answer to this question requires a thorough understanding of the current role of H2 in the Earth’s atmosphere. On its own, H2 does not impact climate, as for

  4. Atomic hydrogen distribution. [in Titan atmospheric model

    Science.gov (United States)

    Tabarie, N.

    1974-01-01

    Several possible H2 vertical distributions in Titan's atmosphere are considered with the constraint of 5 km-A a total quantity. Approximative calculations show that hydrogen distribution is quite sensitive to two other parameters of Titan's atmosphere: the temperature and the presence of other constituents. The escape fluxes of H and H2 are also estimated as well as the consequent distributions trapped in the Saturnian system.

  5. Hydrogen Sulfide in Preeclampsia : Potential Therapeutic Implications

    NARCIS (Netherlands)

    Holwerda, Kim

    2015-01-01

    The thesis provide insights into the production and possible therapeutic effect of the gaseous molecule hydrogen sulfide (H2S) in preeclampsia (PE). H2S is an important molecule in the (human) body. It is among others involved in blood pressure regulation, stimulation of vascular growth and

  6. Hydrogen Sulfide in Preeclampsia : Potential Therapeutic Implications

    NARCIS (Netherlands)

    Holwerda, Kim

    2015-01-01

    The thesis provide insights into the production and possible therapeutic effect of the gaseous molecule hydrogen sulfide (H2S) in preeclampsia (PE). H2S is an important molecule in the (human) body. It is among others involved in blood pressure regulation, stimulation of vascular growth and modulati

  7. Vitamin B-6 Restriction Reduces the Production of Hydrogen Sulfide and its Biomarkers by the Transsulfuration Pathway in Cultured Human Hepatoma Cells1-3

    National Research Council Canada - National Science Library

    Barbara N DeRatt; Maria A Ralat; Omer Kabil; Yueh-Yun Chi; Ruma Banerjee; Jesse F Gregory

    2014-01-01

    .... PLP-dependent enzymes, cystathionine β-synthase and cystathionine γ-lyase, function in transsulfuration but also have been implicated in the production of the endogenous gaseous signaling molecule hydrogen sulfide (H^sub 2...

  8. Vitamin B-6 restriction reduces the production of hydrogen sulfide and its biomarkers by the transsulfuration pathway in cultured human hepatoma cells

    National Research Council Canada - National Science Library

    DeRatt, Barbara N; Ralat, Maria A; Kabil, Omer; Chi, Yueh-Yun; Banerjee, Ruma; Gregory, 3rd, Jesse F

    2014-01-01

    .... PLP-dependent enzymes, cystathionine β-synthase and cystathionine γ-lyase, function in transsulfuration but also have been implicated in the production of the endogenous gaseous signaling molecule hydrogen sulfide (H2S...

  9. Multiscale Modeling of Hydrogen Embrittlement for Multiphase Material

    KAUST Repository

    Al-Jabr, Khalid A.

    2014-05-01

    ABSTRACT Hydrogen Embrittlement (HE) is a very common failure mechanism induced crack propagation in materials that are utilized in oil and gas industry structural components and equipment. Considering the prediction of HE behavior, which is suggested in this study, is one technique of monitoring HE of equipment in service. Therefore, multi-scale constitutive models that account for the failure in polycrystalline Body Centered Cubic (BCC) materials due to hydrogen embrittlement are developed. The polycrystalline material is modeled as two-phase materials consisting of a grain interior (GI) phase and a grain boundary (GB) phase. In the rst part of this work, the hydrogen concentration in the GI (Cgi) and the GB (Cgb) as well as the hydrogen distribution in each phase, were calculated and modeled by using kinetic regime-A and C, respectively. In the second part of this work, this dissertation captures the adverse e ects of hydrogen concentration, in each phase, in micro/meso and macro-scale models on the mechanical behavior of steel; e.g. tensile strength and critical porosity. The models predict the damage mechanisms and the reduction in the ultimate strength pro le of a notched, round bar under tension for di erent hydrogen concentrations as observed in the experimental data available in the literature for steels. Moreover, the study outcomes are supported by the experimental data of the Fractography and HE indices investigation. In addition to the aforementioned continuum model, this work employs the Molecular Dynamics (MD) simulations to provide information regarding 4 5 bond formulation and breaking. The MD analyses are conducted for both single grain and polycrystalline BCC iron with di erent amounts of hydrogen and di erent size of nano-voids. The simulations show that the hydrogen atoms could form the transmission in materials con guration from BCC to FCC (Face Centered Cubic) and HCP (Hexagonal Close Packed). They also suggest the preferred sites of hydrogen

  10. Modelling neutral hydrogen in galaxies using cosmological hydrodynamical simulations

    CERN Document Server

    Duffy, Alan R; Battye, Richard A; Booth, C M; Vecchia, Claudio Dalla; Schaye, Joop

    2011-01-01

    The characterisation of the atomic and molecular hydrogen content of high-redshift galaxies is a major observational challenge that will be addressed over the coming years with a new generation of radio telescopes. We investigate this important issue by considering the states of hydrogen across a range of structures within high-resolution cosmological hydrodynamical simulations. Additionally, our simulations allow us to investigate the sensitivity of our results to numerical resolution and to sub-grid baryonic physics (especially feedback from supernovae and active galactic nuclei). We find that the most significant uncertainty in modelling the neutral hydrogen distribution arises from our need to model a self-shielding correction in moderate density regions. Future simulations incorporating radiative transfer schemes will be vital to improve on our empirical self-shielding threshold. Irrespective of the exact nature of the threshold we find that while the atomic hydrogen mass function evolves only mildly fro...

  11. Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion

    DEFF Research Database (Denmark)

    Glarborg, Peter; Marshall, Paul

    2017-01-01

    Hydrogen isocyanide (HNC) has been proposed as an important intermediate in oxidation of hydrogen cyanide (HCN) in combustion, but details of its chemistry are still in discussion. At higher temperatures, HCN and HNC equilibrate rapidly, and being more reactive than HCN, HNC offers a fast...... alternative route of oxidation for cyanides. However, in previous modeling, it has been required to omit the HNC subset partly or fully in the reaction mechanisms to obtain satisfactory predictions. In the present work, we re-examine the chemistry of HNC and its role in combustion nitrogen chemistry. The HNC...

  12. Hydrogen in oxygen-free, phosphorus-doped copper - Charging techniques, hydrogen contents and modelling of hydrogen diffusion and depth profile

    Energy Technology Data Exchange (ETDEWEB)

    Martinsson, Aasa [Swerea KIMAB, Kista (Sweden); Sandstroem, Rolf [Swerea KIMAB, Kista (Sweden); Div. of Materials Science and Engineering, KTH Royal Institute of Technology, Stockholm (Sweden); Lilja, Christina [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    2013-01-15

    In Sweden spent nuclear fuel is planned to be disposed of by encapsulating in cast iron inserts protected by a copper shell. The copper can be exposed to hydrogen released during corrosion processes in the inserts. If the hydrogen is taken up by the copper, it could lead to hydrogen embrittlement. Specimens from oxygen-free copper have been hydrogen charged using two different methods. The purpose was to investigate how hydrogen could be introduced into copper in a controlled way. The thermal charging method resulted in a reduction of the initial hydrogen content. After electrochemical charging of cylindrical specimens, the measured hydrogen content was 2.6 wt. ppm which should compared with 0.6 wt. ppm before charging. The retained hydrogen after two weeks was reduced by nearly 40%. Recently the paper 'Hydrogen depth profile in phosphorus-doped, oxygen-free copper after cathodic charging' (Martinsson and Sandstrom, 2012) has been published. The paper describes experimental results for bulk specimens as well as presenting a model. Almost all the hydrogen is found to be located less than 100 {mu}m from the surface. This model is used to interpret the experimental results on foils in the present report. Since the model is fully based on fundamental equations, it can be used to analyse what happens in new situations. In this report the effect of the charging intensity, the grain size, the critical nucleus size for hydrogen bubble formation as well as the charging time are analysed.

  13. Influence of catalytic systems on process of model object hydrogenation

    Institute of Scientific and Technical Information of China (English)

    Murzabek Ispolovich Baikenov; Gulzhan Gausilevna Baikenova; Bolat Shaimenovich Sarsembayev; Alma Baimagambetova Tateeva; Almas Tusipkhan; Aisha Zharasovna Matayeva

    2014-01-01

    On the basis of b-FeOOH, Fe(OA)3, Fe3O4 iron and spherical catalysts NiO/SiO2, Fe2O3/SiO2 derived from slag waste coals of heating electrical stations, the hydrogenation of model polycyclic hydrocarbon at presence of nan-odimensioned catalysts antracene was studied. On the example of conversion of anthracene, it was shown that upon release of hydrogenation of the product yield and degradation of polycyclic hydrocarbons in the hydrogenation, the mentioned catalyst systems appeared to be in the following order:nanoparticles b-FeOOH, Fe(OA)3 and Fe3O4[spherical catalysts NiO/SiO2, Fe2O3/SiO2[commercial cobalt-molybdenum catalyst. The results showed that the catalysts studied are promising catalysts for the hydrogenation of polycyclic hydrocarbons and may be used for direct coal liquefaction.

  14. Modelling of spreading process: effect from hydrogen bonds

    Institute of Scientific and Technical Information of China (English)

    Li Xin; Hu Yuan-Zhong; Jiang Lan

    2008-01-01

    Lubricant spreading on solid substrates has drawn considerable attention not only for the microscopic wetting theory but also for the dramatic application in head-disk interface of magnetic storage drive systems. Molecular dynamic simulation based on a coarse-grained bead-spring model has been used to study such a spreading process.The spreading profiles indicate that the hydrogen bonds among lubricant molecules and the hydrogen bonds between lubricant molecules and polar atoms of solid substrates will complicate the spreading process in a tremendous degree.The hydrogen bonds among lubricant molecules will strengthen the lubricant combination intensity, which may hinder most molecules from flowing down to the substrates and diffusing along the substrates. And the hydrogen bonds between lubricant molecules and polar atoms of solid substrates will confine the lubricant molecules around polar atoms, which may hinder the molecules from diffusing along the substrates and cause precursor film to vanish.

  15. Modeling molecular hydrogen emission in M dwarf exoplanetary systems

    Science.gov (United States)

    Evonosky, William; France, Kevin; Kruczek, Nick E.; Youngblood, Allison; Measurements of the Ultraviolet Spectral Characteristics of Low-mass Exoplanet host Stars (MUSCLES)

    2017-01-01

    Exoplanets orbiting low-mass stars are prime candidates for atmospheric characterization due to their astronomical abundance and short orbital periods. These planets orbit stars that are often more active than main sequence solar-type stars. They are exposed to differing levels of ultraviolet radiation which can cause traditional “biosignature” gases to be generated abiotically, potentially causing false-positive identifications of life. We modeled the recently discovered molecular hydrogen emission in the ultraviolet spectra (1350 - 1650 Å) as arising from the stellar surface, excited by radiation generated in the upper chromosphere. The model was compared with observed hydrogen emission from the “Measurements of the Ultraviolet Spectral Characteristics of Low-mass Exoplanet host Stars” (MUSCLES) survey by conducting a grid search and implementing a chi-squared minimization routine. We considered only progressions from the [1, 4] and [1, 7] first excited electronic levels. Our modeling procedure varied the atomic hydrogen column density (in the chromosphere) as well as the photospheric molecular hydrogen column density and temperature. The model required as an input a reconstructed intrinsic Lyman α profile which served as the pumping radiation for the molecular hydrogen. We found that an atomic hydrogen column density of log10N(H I) = 14.13 ± 0.16 cm-2 represents a breaking point above which there is not enough Lyman α flux available to excite a significant molecular hydrogen population into the [1, 7] state. We also present H2 temperatures which may suggest that star spots on low mass stars persist longer, and encompass more area than star spots on solar-type stars.

  16. Optimization Model for Refinery Hydrogen Networks Part I

    Directory of Open Access Journals (Sweden)

    Enrique E. Tarifa

    2016-10-01

    Full Text Available Petroleum refineries have many process units that consume hydrogen.These process units are distributed in different places everywhere in the refinery.In order to feed them, it is necessary to have sources capable of supplying, in amount and quality, the hydrogen that every consuming unit needs.It is also needed to have a distribution network that it is correctly designed and which operation is adjusted in an optimal manner to the changing conditions of the refinery.This involves the minimization of the cost of installation and operation of the hydrogen network.The installation cost is dominated by the amount of pipelines, compressors and purifying units; while the cost of operation is dominated by the amount of fresh hydrogen that the plant consumes.In this work a mathematical model is developed for a hydrogen network,which is adapted to the different information levels available in the different stages of design of that system.The model is currently in use in the YPFLuján de Cuyo refinery (Mendoza, Argentina. In this first part, the basic model is presented; whereas in a second part, the model is enlarged to accommodate the incorporation of purifying units and new compressors

  17. Precipitation of metal sulphides using gaseous hydrogen sulphide : mathematical modelling

    NARCIS (Netherlands)

    Tarazi, Mousa Al-; Heesink, A. Bert M.; Versteeg, Geert F.

    2004-01-01

    A mathematical model has been developed that describes the precipitation of metal sulphides in an aqueous solution containing two different heavy metal ions. The solution is assumed to consist of a well-mixed bulk and a boundary layer that is contacted with hydrogen sulphide gas. The model makes use

  18. Solar-hydrogen energy system model for Libya

    Energy Technology Data Exchange (ETDEWEB)

    Eljrushi, G.S.

    1987-01-01

    A solar-hydrogen energy-system model for Libya was developed, obtaining relationships for and between the main energy and energy related parameters of Libya and the world. The parameters included are: population, energy demand, fossil-fuel production, fossil-fuel resources, hydrogen production, hydrogen introduction rates, energy prices, gross domestic product, pollution and quality of life. The trends of these parameters with and without hydrogen introduction were investigated over a period of time - through the year 2100. The results indicate that the fossil-fuel resources in Libya could be exhausted, due to production for local and export demands, within three to four decades unless serious measures for reducing production are taken. The results indicate that adopting solar-hydrogen energy system would extend the availability of fossil-fuel resources for a longer time period, reduce pollution, improve quality of life and establish a permanent energy system for Libya. It also shows that eventually Libya could export hydrogen in lieu of oil and natural gas.

  19. Modeling and Multi-objective Optimization of Refinery Hydrogen Network

    Institute of Scientific and Technical Information of China (English)

    焦云强; 苏宏业; 廖祖维; 侯卫锋

    2011-01-01

    The demand of hydrogen in oil refinery is increasing as market forces and environmental legislation, so hydrogen network management is becoming increasingly important in refineries. Most studies focused on single-objective optimization problem for the hydrogen network, but few account for the multi-objective optimization problem. This paper presents a novel approach for modeling and multi-objective optimization for hydrogen network in refineries. An improved multi-objective optimization model is proposed based on the concept of superstructure. The optimization includes minimization of operating cost and minimization of investment cost of equipment. The proposed methodology for the multi-objective optimization of hydrogen network takes into account flow rate constraints, pressure constraints, purity constraints, impurity constraints, payback period, etc. The method considers all the feasible connections and subjects this to mixed-integer nonlinear programming (MINLP). A deterministic optimization method is applied to solve this multi-objective optimization problem. Finally, a real case study is intro-duced to illustrate the applicability of the approach.

  20. Multidimensional modelling to investigate interspecies hydrogen transfer in anaerobic biofilms.

    Science.gov (United States)

    Batstone, D J; Picioreanu, C; van Loosdrecht, M C M

    2006-09-01

    Anaerobic digestion is a multistep process, mediated by a functionally and phylogenetically diverse microbial population. One of the crucial steps is oxidation of organic acids, with electron transfer via hydrogen or formate from acetogenic bacteria to methanogens. This syntrophic microbiological process is strongly restricted by a thermodynamic limitation on the allowable hydrogen or formate concentration. In order to study this process in more detail, we developed an individual-based biofilm model which enables to describe the processes at a microbial resolution. The biochemical model is the ADM1, implemented in a multidimensional domain. With this model, we evaluated three important issues for the syntrophic relationship: (i) Is there a fundamental difference in using hydrogen or formate as electron carrier? (ii) Does a thermodynamic-based inhibition function produced substantially different results from an empirical function? and; (iii) Does the physical co-location of acetogens and methanogens follow directly from a general model. Hydrogen or formate as electron carrier had no substantial impact on model results. Standard inhibition functions or thermodynamic inhibition function gave similar results at larger substrate field grid sizes (> 10 microm), but at smaller grid sizes, the thermodynamic-based function reduced the number of cells with long interspecies distances (> 2.5 microm). Therefore, a very fine grid resolution is needed to reflect differences between the thermodynamic function, and a more generic inhibition form. The co-location of syntrophic bacteria was well predicted without a need to assume a microbiological based mechanism (e.g., through chemotaxis) of biofilm formation.

  1. EMR modelling of a hydrogen-based electrical energy storage

    Science.gov (United States)

    Agbli, K. S.; Hissel, D.; Péra, M.-C.; Doumbia, I.

    2011-05-01

    This paper deals with multi-physics modelling of the stationary system. This modelling is the first step to reach the fuel cell system dimensioning aim pursued. Besides this modelling approach based on the stationary energetic system, the novelty in this paper is both the new approach of the photovoltaic EMR modelling and the EMR of the hydrogen storage process. The granular modelling approach is used to model each component of the system. Considering a stand alone PEM fuel cell system, hydrogen is expected to be produced and stored on the spot from renewable energy (photovoltaic) in order to satisfy the fuel availability. In fact, to develop a generic and modular model, energetic macroscopic representation (EMR) is used as graphical modelling tool. Allowing to be easily grasped by the experts even not necessarily gotten used to the modelling formalism, EMR is helpful to model the multi-domains energetic chain. The solar energy through solar module is converted in electrical energy; part of this energy is transformed in chemical energy (hydrogen) thanks to an electrolyser. Then the hydrogen is compressed into a tank across a storage system. The latter part of the solar module energy is stored as electrical energy within supercapacitor or lead-acid battery. Using the modularity feature of the EMR, the whole system is modelled entity by entity; afterwards by putting them together the overall system has been reconstructed. According to the scale effect of the system entities, some simulation and/or experimental results are given. Given to the different aims which are pursued in the sustainable energy framework like prediction, control and optimisation, EMR modelling approach is a reliable option for the energy management in real time of energetic system in macroscopic point of view.

  2. Hydrogen.

    Science.gov (United States)

    Bockris, John O'M

    2011-11-30

    The idea of a "Hydrogen Economy" is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO₂ in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H₂ from the electrolyzer. Methanol made with CO₂ from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan). Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs) by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  3. Model studies with gold: a versatile oxidation and hydrogenation catalyst.

    Science.gov (United States)

    Pan, Ming; Gong, Jinlong; Dong, Guangbin; Mullins, C Buddie

    2014-03-18

    Historically, scientists have considered gold an inert catalyst constituent. However, in recent decades, chemists have discovered that nanoscale gold shows exceptional activity for many chemical reactions. They have investigated model gold surfaces in order to obtain fundamental understanding of catalytic properties. In this Account, we present our current understanding of oxidation and hydrogenation reactions on the Au(111) single crystal as a planar representative of gold catalysts, revealing the interesting surface chemistry of gold. We begin by comparing two inverse reactions, alcohol oxidation and aldehyde hydrogenation, on a Au(111) surface. Beyond the expected different chemistry, we observe intriguing similarities since the same surface is employed. First, both molecular oxygen and hydrogen have high barriers to dissociation on Au(111), and frequently chemists study reactions here by using atomic O and H to populate the surfaces. Recombinative desorption features of oxygen and hydrogen are apparent at ∼500 and ∼110 K, lower than other transition metals. These results indicate that oxygen and hydrogen have low desorption activation energies and weakly chemisorb on the surface, likely leading to selective reactions. On the oxygen-precovered Au(111) surface, alcohols are selectively oxidized to aldehydes. Similarly, weakly bound hydrogen atoms on Au(111) also show chemoselective reactivity for hydrogenation of propionaldehyde and acetone. The second similarity is that the gold surface activates self-coupling of alcohol or aldehyde with oxygen or hydrogen, resulting in the formation of esters and ethers, respectively, in alcohol oxidation and aldehyde hydrogenation. During these two reactions, both alkoxy groups and alcohol-like species show up as intermediates, which likely play a key role in the formation of coupling products. In addition, the cross coupling reaction between alcohol and aldehyde occurs on both O- and H-modified surfaces, yielding the

  4. A Mechanistic Model of a Passive Autocatalytic Hydrogen Recombiner

    Directory of Open Access Journals (Sweden)

    Rożeń Antoni

    2015-03-01

    Full Text Available : A passive autocatalytic hydrogen recombiner (PAR is a self-starting device, without operator action or external power input, installed in nuclear power plants to remove hydrogen from the containment building of a nuclear reactor. A new mechanistic model of PAR has been presented and validated by experimental data and results of Computational Fluid Dynamics (CFD simulations. The model allows to quickly and accurately predict gas temperature and composition, catalyst temperature and hydrogen recombination rate. It is assumed in the model that an exothermic recombination reaction of hydrogen and oxygen proceeds at the catalyst surface only, while processes of heat and mass transport occur by assisted natural and forced convection in non-isothermal and laminar gas flow conditions in vertical channels between catalyst plates. The model accounts for heat radiation from a hot catalyst surface and has no adjustable parameters. It can be combined with an equation of chimney draft and become a useful engineering tool for selection and optimisation of catalytic recombiner geometry.

  5. Hydrodynamical Modeling of Hydrogen Escape from Rocky Planets

    Science.gov (United States)

    Barringer, Daniel; Zugger, M.; Kasting, J.

    2013-01-01

    Hydrogen escape affects both the composition of primitive atmospheres of terrestrial planets and the planet’s state of oxidation. On Mars, hydrogen escape played a critical role in how long the planet remained in a warm wet state amenable to life. For both solar and extrasolar planets, hydrogen-rich atmospheres are better candidates for originating life by way of Miller-Urey-type prebiotic synthesis. However, calculating the rate of atmospheric hydrogen escape is difficult, for a number of reasons. First, the escape can be controlled either by diffusion through the homopause or by conditions in the upper atmosphere, whichever is slower. Second, both thermal and non-thermal escape mechanisms are typically important. Third, thermal escape itself can be subdivided into Jeans escape (thin upper atmosphere), and hydrodynamic escape, and hydrodynamic escape can be further subdivided into transonic escape and slower subsonic escape, depending on whether the exobase occurs above or below the sonic point. Additionally, the rate of escape for real terrestrial planet atmospheres, which are not 100% hydrogen, depends upon the concentration of infrared coolants, and upon heating and photochemistry driven largely by extreme ultraviolet (EUV) radiation. We have modified an existing 1-D model of hydrodynamic escape (F. Tian et al., JGR, 2008) to work in the high- hydrogen regime. Calculations are underway to determine hydrogen escape rates as a function of atmospheric H2 mixing ratio and the solar EUV flux. We will compare these rates with the estimated upper limit on the escape rate based on diffusion. Initial results for early Earth and Mars will later be extended to rocky exoplanets.

  6. Modeling the Hydrogen Solubility in Liquid Aluminum Alloys

    Science.gov (United States)

    Harvey, Jean-Philippe; Chartrand, Patrice

    2010-08-01

    The modeling of hydrogen solubility in multicomponent Al-(Li, Mg, Cu, and Si) liquid phase has been performed with a thermodynamic approach using the modified quasichemical model with the pair approximation (MQMPA). All hydrogen solubility data available in literature was assessed critically to obtain the binary parameters of the MQMPA model for the Al-H, Li-H, Mg-H, Cu-H, Zn-H, and Si-H melts. For the Li-H system, a new thermodynamic description of the stable solid lithium hydride was determined based on the c p found in literature. The thermodynamic model for the Al-Li system also was reassessed in this work to take into account the short-range ordering observed for this system. Built-in interpolation techniques allow the model to estimate the thermodynamic properties of the multicomponent liquid solution from the liquid model parameters of the lower order subsystems. A comparison of the calculated hydrogen solubility performed at various equilibrium conditions of temperature, pressure, and composition with the available experimental data found in the literature is presented in this work, as well as a comparison with some results from previous modeling.

  7. Modellization of Metal Hydride Canister for Hydrogen Storage

    Directory of Open Access Journals (Sweden)

    Rocio Maceiras

    2015-06-01

    Full Text Available Hydrogen shows very interesting features for its use on-board applications as fuel cell vehicles. This paper presents the modelling of a tank with a metal hydride alloy for on-board applications, which provides good performance under ambient conditions. The metal hydride contained in the tank is Ti0.98Zr0.02V0.43Fe0.09Cr0.05Mn1.5. A two-dimensional model has been performed for the refuelling process (absorption and the discharge process (desorption. For that, individual models of mass balance, energy balance, reaction kinetics and behaviour of hydrogen gas has been modelled. The model has been developed under Matlab / Simulink© environment. Finally, individual models have been integrated into a global model, and simulated under ambient conditions. With the aim to analyse the temperature influence on the state of charge and filling and emptying time, other simulations were performed at different temperatures. The obtained results allow to conclude that this alloy offers a good behaviour with the discharge process under normal ambient conditions. Keywords: Hydrogen storage; metal hydrides; fuel cell; simulation; board applications

  8. Hydrogen

    Directory of Open Access Journals (Sweden)

    John O’M. Bockris

    2011-11-01

    Full Text Available The idea of a “Hydrogen Economy” is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO2 in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H2 from the electrolyzer. Methanol made with CO2 from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan. Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  9. A model for pressurized hydrogen induced thin film blisters

    Science.gov (United States)

    van den Bos, R. A. J. M.; Reshetniak, V.; Lee, C. J.; Benschop, J.; Bijkerk, F.

    2016-12-01

    We introduce a model for hydrogen induced blister formation in nanometer thick thin films. The model assumes that molecular hydrogen gets trapped under a circular blister cap causing it to deflect elastically outward until a stable blister is formed. In the first part, the energy balance required for a stable blister is calculated. From this model, the adhesion energy of the blister cap, the internal pressure, and the critical H-dose for blister formation can be calculated. In the second part, the flux balance required for a blister to grow to a stable size is calculated. The model is applied to blisters formed in a Mo/Si multilayer after being exposed to hydrogen ions. From the model, the adhesion energy of the Mo/Si blister cap was calculated to be around 1.05 J/m2 with internal pressures in the range of 175-280 MPa. Based on the model, a minimum ion dose for the onset of blister formation was calculated to be d = 4.2 × 1018 ions/cm2. From the flux balance equations, the diffusion constant for the Mo/Si blister cap was estimated to be DH2=(10 ±1 )×10-18 cm2/s .

  10. The Hydrogen Futures Simulation Model (H[2]Sim) technical description.

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Scott A.; Kamery, William; Baker, Arnold Barry; Drennen, Thomas E.; Lutz, Andrew E.; Rosthal, Jennifer Elizabeth

    2004-10-01

    Hydrogen has the potential to become an integral part of our energy transportation and heat and power sectors in the coming decades and offers a possible solution to many of the problems associated with a heavy reliance on oil and other fossil fuels. The Hydrogen Futures Simulation Model (H2Sim) was developed to provide a high level, internally consistent, strategic tool for evaluating the economic and environmental trade offs of alternative hydrogen production, storage, transport and end use options in the year 2020. Based on the model's default assumptions, estimated hydrogen production costs range from 0.68 $/kg for coal gasification to as high as 5.64 $/kg for centralized electrolysis using solar PV. Coal gasification remains the least cost option if carbon capture and sequestration costs ($0.16/kg) are added. This result is fairly robust; for example, assumed coal prices would have to more than triple or the assumed capital cost would have to increase by more than 2.5 times for natural gas reformation to become the cheaper option. Alternatively, assumed natural gas prices would have to fall below $2/MBtu to compete with coal gasification. The electrolysis results are highly sensitive to electricity costs, but electrolysis only becomes cost competitive with other options when electricity drops below 1 cent/kWhr. Delivered 2020 hydrogen costs are likely to be double the estimated production costs due to the inherent difficulties associated with storing, transporting, and dispensing hydrogen due to its low volumetric density. H2Sim estimates distribution costs ranging from 1.37 $/kg (low distance, low production) to 3.23 $/kg (long distance, high production volumes, carbon sequestration). Distributed hydrogen production options, such as on site natural gas, would avoid some of these costs. H2Sim compares the expected 2020 per mile driving costs (fuel, capital, maintenance, license, and registration) of current technology internal combustion engine (ICE

  11. Modeling of hydrogen atom diffusion and response behavior of hydrogen sensors in Pd–Y alloy nanofilm

    Science.gov (United States)

    Liu, Yi; Li, Yanli; Huang, Pengcheng; Song, Han; Zhang, Gang

    2016-11-01

    To detect hydrogen gas leakage rapidly, many types of hydrogen sensors containing palladium alloy film have been proposed and fabricated to date. However, the mechanisms and factors that determine the response rate of such hydrogen sensor have not been established theoretically. The manners in which response time is forecasted and sensitive film is designed are key issues in developing hydrogen sensors with nanometer film. In this paper, a unilateral diffusion model of hydrogen atoms in Pd alloy based on Fick’s second law is proposed to describe the Pd–H reaction process. Model simulation shows that the hydrogen sensor response time with Pd alloy film is dominated by two factors (film thickness and hydrogen diffusion coefficient). Finally, a series of response rate experiments with varying thicknesses of Pd–Y (yttrium) alloy film are implemented to verify model validity. Our proposed model can help researchers in the precise optimization of film thickness to realize a simultaneously speedy and sensitive hydrogen sensor. This study also aids in evaluating the influence of manufacturing errors on performances and comparing the performances of sensors with different thicknesses.

  12. Modeling of hydrogen atom diffusion and response behavior of hydrogen sensors in Pd-Y alloy nanofilm.

    Science.gov (United States)

    Liu, Yi; Li, Yanli; Huang, Pengcheng; Song, Han; Zhang, Gang

    2016-11-15

    To detect hydrogen gas leakage rapidly, many types of hydrogen sensors containing palladium alloy film have been proposed and fabricated to date. However, the mechanisms and factors that determine the response rate of such hydrogen sensor have not been established theoretically. The manners in which response time is forecasted and sensitive film is designed are key issues in developing hydrogen sensors with nanometer film. In this paper, a unilateral diffusion model of hydrogen atoms in Pd alloy based on Fick's second law is proposed to describe the Pd-H reaction process. Model simulation shows that the hydrogen sensor response time with Pd alloy film is dominated by two factors (film thickness and hydrogen diffusion coefficient). Finally, a series of response rate experiments with varying thicknesses of Pd-Y (yttrium) alloy film are implemented to verify model validity. Our proposed model can help researchers in the precise optimization of film thickness to realize a simultaneously speedy and sensitive hydrogen sensor. This study also aids in evaluating the influence of manufacturing errors on performances and comparing the performances of sensors with different thicknesses.

  13. HIERARCHICAL METHODOLOGY FOR MODELING HYDROGEN STORAGE SYSTEMS PART II: DETAILED MODELS

    Energy Technology Data Exchange (ETDEWEB)

    Hardy, B; Donald L. Anton, D

    2008-12-22

    There is significant interest in hydrogen storage systems that employ a media which either adsorbs, absorbs or reacts with hydrogen in a nearly reversible manner. In any media based storage system the rate of hydrogen uptake and the system capacity is governed by a number of complex, coupled physical processes. To design and evaluate such storage systems, a comprehensive methodology was developed, consisting of a hierarchical sequence of models that range from scoping calculations to numerical models that couple reaction kinetics with heat and mass transfer for both the hydrogen charging and discharging phases. The scoping models were presented in Part I [1] of this two part series of papers. This paper describes a detailed numerical model that integrates the phenomena occurring when hydrogen is charged and discharged. A specific application of the methodology is made to a system using NaAlH{sub 4} as the storage media.

  14. Optimization Model for Refinery Hydrogen Networks Part II

    Directory of Open Access Journals (Sweden)

    Enrique E. Tarifa

    2016-10-01

    Full Text Available In the first part of this work, a model of optimization was presented that minimizes the consumption of the hydrogen of a refinery. In this second part, the model will be augmented to take into account the length of the pipelines, the addition of purification units and the installation of new compressors, all features of industrial real networks. The model developed was implemented in the LINGO software environment. For data input and results output, an Excel spreadsheet was developed that interfaces with LINGO. The model is currently being used in YPFLuján de Cuyo refinery (Mendoza, Argentina

  15. Development of hydrogen combustion analysis model

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Tae Jin; Lee, K. D.; Kim, S. N. [Soongsil University, Seoul (Korea, Republic of); Hong, J. S.; Kwon, H. Y. [Seoul National Polytechnic University, Seoul (Korea, Republic of); Kim, Y. B.; Kim, J. S. [Seoul National University, Seoul (Korea, Republic of)

    1997-07-01

    The objectives of this project is to construct a credible DB for component reliability by developing methodologies and computer codes for assessing component independent failure and common cause failure probability, incorporating applicability and dependency of the data. In addition to this, the ultimate goal is to systematize all the analysis procedures so as to provide plans for preventing component failures by employing flexible tools for the change of specific plant or data sources. For the first subject, we construct a DB for similarity index and dependence matrix and propose a systematic procedure for data analysis by investigating the similarity and redundancy of the generic data sources. Next, we develop a computer code for this procedure and construct reliability data base for major components. The second subject is focused on developing CCF procedure for assessing the plant specific defense ability, rather than developing another CCF model. We propose a procedure and computer code for estimating CCF event probability by incorporating plant specific defensive measure. 116 refs., 25 tabs., 24 figs. (author)

  16. A global model study of silane/hydrogen discharges

    Science.gov (United States)

    Danko, Stephan; Bluhm, Dirk; Bolsinger, Valentin; Dobrygin, Wladislaw; Schmidt, Oliver; Brinkmann, Ralf Peter

    2013-10-01

    An algorithm to automatically build a general global chemical model on the basis of a set of chemical reactions is developed for capacitively coupled discharges. The methodology is applied to silane/hydrogen discharge regimes relevant for the deposition of microcrystalline silicon thin films for solar cell fabrication. The input parameters of the model are merely the process conditions such as absorbed power, pressure, gas flow, gas mixture and gap distance as well as the electron energy distribution function. Computational time is less than 30 s for an analytical description of the electron energy distribution and less than 40 s in the case of a look-up table for one set of process parameters for a silane/hydrogen gas mixture. The electron Boltzmann equation solver BOLSIG+ is used to determine the most appropriate electron energy distribution depending on different process conditions of this application. The numerical results of the global model are compared with measurements of silane depletion from the literature and show good agreement. A wide range of process conditions relevant for the deposition of thin-film silicon is covered. An analysis of the effect of different process conditions on the resulting plasma composition is performed. This shows the potential of a global model for silane/hydrogen discharges.

  17. Development and validation of a railgun hydrogen pellet injector model

    Energy Technology Data Exchange (ETDEWEB)

    King, T.L. [Univ. of Houston, TX (United States). Dept. of Electrical and Computer Engineering; Zhang, J.; Kim, K. [Univ. of Illinois, Urbana, IL (United States). Dept. of Electrical and Computer Engineering

    1995-12-31

    A railgun hydrogen pellet injector model is presented and its predictions are compared with the experimental data. High-speed hydrogenic ice injection is the dominant refueling method for magnetically confined plasmas used in controlled thermonuclear fusion research. As experimental devices approach the scale of power-producing fusion reactors, the fueling requirements become increasingly more difficult to meet since, due to the large size and the high electron densities and temperatures of the plasma, hypervelocity pellets of a substantial size will need to be injected into the plasma continuously and at high repetition rates. Advanced technologies, such as the railgun pellet injector, are being developed to address this demand. Despite the apparent potential of electromagnetic launchers to produce hypervelocity projectiles, physical effects that were neither anticipated nor well understood have made it difficult to realize this potential. Therefore, it is essential to understand not only the theory behind railgun operation, but the primary loss mechanisms, as well. Analytic tools have been used by many researchers to design and optimize railguns and analyze their performance. This has led to a greater understanding of railgun behavior and opened the door for further improvement. A railgun hydrogen pellet injector model has been developed. The model is based upon a pellet equation of motion that accounts for the dominant loss mechanisms, inertial and viscous drag. The model has been validated using railgun pellet injectors developed by the Fusion Technology Research Laboratory at the University of Illinois at Urbana-Champaign.

  18. Effect of Hydrogen Plasma on Model Corrosion Layers of Bronze

    Science.gov (United States)

    Fojtíková, P.; Sázavská, V.; Mika, F.; Krčma, F.

    2016-05-01

    Our work is about plasmachemical reduction of model corrosion layers. The model corrosion layers were produced on bronze samples with size of 10 × 10 × 5 mm3, containing Cu and Sn. Concentrated hydrochloric acid was used as a corrosive environment. The application of reduction process in low-pressure low-temperature hydrogen plasma followed. A quartz cylindrical reactor with two outer copper electrodes was used. Plasma discharge was generated in pure hydrogen by a RF generator. Each corroded sample was treated in different conditions (supplied power and a continual or pulsed regime with a variable duty cycle mode). Process monitoring was ensured by optical emission spectroscopy. After treatment, samples were analyzed by SEM and EDX.

  19. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide

    DEFF Research Database (Denmark)

    Kjær, Hanna; Nielsen, Monia R.; Pagola, Gabriel I.

    2012-01-01

    approximation for the small molecule hydrogen peroxide, which allowed us to carry out calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We ¿nd a systematic but rather slow convergence with the one-electron basis set and that augmentation functions...

  20. Modelling the interaction of molecular hydrogen with lithium-doped hydrogen storage materials

    Science.gov (United States)

    Kolmann, Stephen J.; Chan, Bun; Jordan, Meredith J. T.

    2008-12-01

    Density functional theory (DFT) and ab initio methods are used to investigate the interaction of one, two and three hydrogen molecules with Li +-doped benzene, a model for lithium-doped carbon-based and metal organic framework materials. M05-2X is found to be the best DFT method considered, reproducing MP2 and CCSD(T) H 2 binding energies to Li +-doped benzene. The M05-2X results also agree with H 2 binding energies previously obtained in an extended model of Li atom-doped MOF-5. These calculations suggest H 2 binding in Li-doped materials is, primarily, a local interaction, implying that model compounds can be used to describe these systems.

  1. Thermophysical properties and modeling of a hydrogenic pellet production system

    Science.gov (United States)

    Leachman, Jacob William

    A fusion energy experiment that is under construction, the ITER machine, has the mission to be the first device to demonstrate the technological feasibility of fusion energy and serve as the primary step towards commercialization of fusion reactors. The ITER machine and future fusion energy machines will require a continuous supply of hydrogenic fuel pellets for sustained operation. The purpose of this research is to provide the fundamental visco-plastic flow measurements as well as the numerical models that are necessary to design a hydrogenic pellet production system (PPS) to meet the ITER fueling specifications. A numerical model of a PPS for the ITER machine is presented and used to design a system that precools, liquefies, and solidifies hydrogenic material that is ultimately extruded and cut into fuel pellets. The specific components modeled within the PPS include a precooling heat exchanger, a liquefier, and a twin-screw solidifying extruder. Numerical models of these components are developed and used as design tools. The modeling results suggest that the performance of the PPS will be dictated by the heat transfer and viscous dissipation associated with the solid and solidifying hydrogen in the twin-screw extruder. This observation motivates experimental efforts that are aimed at precise measurement of these quantities. Steady-state measurements are presented of the dynamic shear stress and heat transfer during flow of solid hydrogen, deuterium, and neon in a Couette type viscometer cell. Thermal conductivity measurements in the stationary condition are compared with those reported in the literature. The measurements span a range of shear rates and extend from temperatures associated with the onset of solidification to sub-cooled solid states. The viscous dissipation is found to vary directly with the applied heat load from the onset of solidification to the point at which the solid begins to sub-cool. Flow of the sub-cooled solid exhibits behavior that is

  2. Performance model of a recirculating stack nickel hydrogen cell

    Science.gov (United States)

    Zimmerman, Albert H.

    1994-01-01

    A theoretical model of the nickel hydrogen battery cell has been utilized to describe the chemical and physical changes during charge and overcharge in a recirculating stack nickel hydrogen cell. In particular, the movement of gas and electrolyte have been examined as a function of the amount of electrolyte put into the cell stack during cell activation, and as a function of flooding in regions of the gas screen in this cell design. Additionally, a two-dimensional variation on this model has been utilized to describe the effects of non-uniform loading in the nickel-electrode on the movement of gas and electrolyte within the recirculating stack nickel hydrogen cell. The type of nonuniform loading that has been examined here is that associated with higher than average loading near the surface of the sintered nickel electrode, a condition present to some degree in many nickel electrodes made by electrochemical impregnation methods. The effects of high surface loading were examined primarily under conditions of overcharge, since the movement of gas and electrolyte in the overcharging condition was typically where the greatest effects of non-uniform loading were found. The results indicate that significant changes in the capillary forces between cell components occur as the percentage of free volume in the stack filled by electrolyte becomes very high. These changes create large gradients in gas-filled space and oxygen concentrations near the boundary between the separator and the hydrogen electrode when the electrolyte fill is much greater than about 95 percent of the stack free volume. At lower electrolyte fill levels, these gaseous and electrolyte gradients become less extreme, and shift through the separator towards the nickel electrode. Similarly, flooding of areas in the gas screen cause higher concentrations of oxygen gas to approach the platinum/hydrogen electrode that is opposite the back side of the nickel electrode. These results illustrate the need for

  3. Simple thermodynamic model for the hydrogen phase diagram

    Science.gov (United States)

    Magdǎu, Ioan B.; Marqués, Miriam; Borgulya, Balint; Ackland, Graeme J.

    2017-03-01

    We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types, which are found by electronic structure calculations and the quantum nature of the protons, can also be understood from a classical viewpoint. The model provides a picture not only of crystal structure, but also for the anomalous melting curve and insights into isotope effects, liquid metallisation, and infrared activity. The existence of a classical picture for this most quantum of condensed matter systems provides a surprising extension of the correspondence principle of quantum mechanics, in particular the equivalent effects of classical and quantum uncertainty.

  4. Revisions to the hydrogen gas generation computer model

    Energy Technology Data Exchange (ETDEWEB)

    Jerrell, J.W.

    1992-08-31

    Waste Management Technology has requested SRTC to maintain and extend a previously developed computer model, TRUGAS, which calculates hydrogen gas concentrations within the transuranic (TRU) waste drums. TRUGAS was written by Frank G. Smith using the BASIC language and is described in the report A Computer Model of gas Generation and Transport within TRU Waste Drums (DP- 1754). The computer model has been partially validated by yielding results similar to experimental data collected at SRL and LANL over a wide range of conditions. The model was created to provide the capability of predicting conditions that could potentially lead to the formation of flammable gas concentrations within drums, and to assess proposed drum venting methods. The model has served as a tool in determining how gas concentrations are affected by parameters such as filter vent sizes, waste composition, gas generation values, the number and types of enclosures, water instrusion into the drum, and curie loading. The success of the TRUGAS model has prompted an interest in the program`s maintenance and enhancement. Experimental data continues to be collected at various sites on such parameters as permeability values, packaging arrangements, filter designs, and waste contents. Information provided by this data is used to improve the accuracy of the model`s predictions. Also, several modifications to the model have been made to enlarge the scope of problems which can be analyzed. For instance, the model has been used to calculate hydrogen concentrations inside steel cabinets containing retired glove boxes (WSRC-RP-89-762). The revised TRUGAS computer model, H2GAS, is described in this report. This report summarizes all modifications made to the TRUGAS computer model and provides documentation useful for making future updates to H2GAS.

  5. Hydrogen Macro System Model User Guide, Version 1.2.1

    Energy Technology Data Exchange (ETDEWEB)

    Ruth, M.; Diakov, V.; Sa, T.; Goldsby, M.; Genung, K.; Hoseley, R.; Smith, A.; Yuzugullu, E.

    2009-07-01

    The Hydrogen Macro System Model (MSM) is a simulation tool that links existing and emerging hydrogen-related models to perform rapid, cross-cutting analysis. It allows analysis of the economics, primary energy-source requirements, and emissions of hydrogen production and delivery pathways.

  6. Macro-System Model for Hydrogen Energy Systems Analysis in Transportation: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Diakov, V.; Ruth, M.; Sa, T. J.; Goldsby, M. E.

    2012-06-01

    The Hydrogen Macro System Model (MSM) is a simulation tool that links existing and emerging hydrogen-related models to perform rapid, cross-cutting analysis. It allows analysis of the economics, primary energy-source requirements, and emissions of hydrogen production and delivery pathways.

  7. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

    CSIR Research Space (South Africa)

    Tokarev, A

    2015-03-01

    Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...

  8. Revisions to the hydrogen gas generation computer model

    Energy Technology Data Exchange (ETDEWEB)

    Jerrell, J.W.

    1992-08-31

    Waste Management Technology has requested SRTC to maintain and extend a previously developed computer model, TRUGAS, which calculates hydrogen gas concentrations within the transuranic (TRU) waste drums. TRUGAS was written by Frank G. Smith using the BASIC language and is described in the report A Computer Model of gas Generation and Transport within TRU Waste Drums (DP- 1754). The computer model has been partially validated by yielding results similar to experimental data collected at SRL and LANL over a wide range of conditions. The model was created to provide the capability of predicting conditions that could potentially lead to the formation of flammable gas concentrations within drums, and to assess proposed drum venting methods. The model has served as a tool in determining how gas concentrations are affected by parameters such as filter vent sizes, waste composition, gas generation values, the number and types of enclosures, water instrusion into the drum, and curie loading. The success of the TRUGAS model has prompted an interest in the program's maintenance and enhancement. Experimental data continues to be collected at various sites on such parameters as permeability values, packaging arrangements, filter designs, and waste contents. Information provided by this data is used to improve the accuracy of the model's predictions. Also, several modifications to the model have been made to enlarge the scope of problems which can be analyzed. For instance, the model has been used to calculate hydrogen concentrations inside steel cabinets containing retired glove boxes (WSRC-RP-89-762). The revised TRUGAS computer model, H2GAS, is described in this report. This report summarizes all modifications made to the TRUGAS computer model and provides documentation useful for making future updates to H2GAS.

  9. Constraining a halo model for cosmological neutral hydrogen

    CERN Document Server

    Padmanabhan, Hamsa

    2016-01-01

    We describe a combined halo model to constrain the distribution of neutral hydrogen (HI) in the post-reionization universe. We combine constraints from the various probes of HI at different redshifts: the low-redshift 21-cm emission line surveys, intensity mapping experiments at intermediate redshifts, and the Damped Lyman-Alpha (DLA) observations at higher redshifts. We use a Markov Chain Monte Carlo (MCMC) approach to combine the observations and place constraints on the free parameters in the model. Our best-fit model involves a relation between neutral hydrogen mass $M_{\\rm HI}$ and halo mass $M$ with a non-unit slope, and an upper and a lower cutoff. We find that the model fits all the observables but leads to an underprediction of the bias parameter of DLAs at $z \\sim 2.3$. We also find indications of a possible tension between the HI column density distribution and the mass function of HI-selected galaxies at $z\\sim 0$. We provide the central values of the parameters of the best-fit model so derived. W...

  10. Constraining a halo model for cosmological neutral hydrogen

    Science.gov (United States)

    Padmanabhan, Hamsa; Refregier, Alexandre

    2017-02-01

    We describe a combined halo model to constrain the distribution of neutral hydrogen (H I) in the post-reionization universe. We combine constraints from the various probes of H I at different redshifts: the low-redshift 21-cm emission line surveys, intensity mapping experiments at intermediate redshifts, and the Damped Lyman-Alpha (DLA) observations at higher redshifts. We use a Markov Chain Monte Carlo approach to combine the observations and place constraints on the free parameters in the model. Our best-fitting model involves a relation between neutral hydrogen mass M_{H I} and halo mass M with a non-unit slope, and an upper and a lower cutoff. We find that the model fits all the observables but leads to an underprediction of the bias parameter of DLAs at z ˜ 2.3. We also find indications of a possible tension between the H I column density distribution and the mass function of H I-selected galaxies at z ˜ 0. We provide the central values of the parameters of the best-fitting model so derived. We also provide a fitting form for the derived evolution of the concentration parameter of H I in dark matter haloes, and discuss the implications for the redshift evolution of the H I-halo mass relation.

  11. Modeling the Spectra of Dense Hydrogen Plasmas: Beyond Occupation Probability

    CERN Document Server

    Gomez, T A; Nagayama, T; Kilcrease, D P; Winget, D E

    2016-01-01

    Accurately measuring the masses of white dwarf stars is crucial in many astrophysical contexts (e.g., asteroseismology and cosmochronology). These masses are most commonly determined by fitting a model atmosphere to an observed spectrum; this is known as the spectroscopic method. However, for cases in which more than one method may be employed, there are well known discrepancies between masses determined by the spectroscopic method and those determined by astrometric, dynamical, and/or gravitational-redshift methods. In an effort to resolve these discrepancies, we are developing a new model of hydrogen in a dense plasma that is a significant departure from previous models. Experiments at Sandia National Laboratories are currently underway to validate these new models, and we have begun modifications to incorporate these models into stellar-atmosphere codes.

  12. Modeling of hydrogen adsorption on activated carbon and SWNT nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Benard, P.; Chahine, R. [Quebec Univ., Hydrogen Research Institute, Trois Rivieres, PQ (Canada)

    1999-12-01

    The physical properties of hydrogen adsorption on activated carbon over a temperature range of 77 to 273 degrees K and pressure range 0 to 6 MPa are discussed. Results show that for the hydrogen/activated carbon system over a wide temperature and pressure range the Langmuir model is adequate, however, at low temperatures and high pressures a new approach is required, one that takes into account excess adsorption and adsorbate-adsorbate interactions. Under these conditions the Ono-Kondo approach is more appropriate. The adsorption properties of hydrogen on single-walled nanotubes (SWNT) were also studied using the Stan and Cole potential to account for the effect of the cylindrical geometry of the nanotubes on the adsorption properties. Comparison of the adsorption properties of activated carbon and SWNTs showed that the larger specific surfaces on activated carbon can lead to larger adsorption effects at higher pressures, even though the adsorption energy is smaller. SWNTs are effective only at low pressures. 5 refs., 3 figs.

  13. Low-pressure hydrogen plasmas explored using a global model

    Science.gov (United States)

    Samuell, Cameron M.; Corr, Cormac S.

    2016-02-01

    Low-pressure hydrogen plasmas have found applications in a variety of technology areas including fusion, neutral beam injection and material processing applications. To better understand these discharges, a global model is developed to predict the behaviour of electrons, ground-state atomic and molecular hydrogen, three positive ion species (H+, \\text{H}2+ , and \\text{H}3+ ), a single negative ion species (H-), and fourteen vibrationally excited states of molecular hydrogen ({{\\text{H}}2}≤ft(\\upsilon =1\\right. -14)). The model is validated by comparison with experimental results from a planar inductively coupled GEC reference cell and subsequently applied to the MAGPIE linear helicon reactor. The MAGPIE reactor is investigated for a range of pressures from 1 to 100 mTorr and powers up to 5 kW. With increasing power between 50 W and 5 kW at 10 mTorr the density of all charged species increases as well as the dissociative fraction while the electron temperature remains almost constant at around 3 eV. For gas pressures from 1-100 mTorr at an input power of 1 kW, the electron density remains almost constant, the electron temperature and dissociative fraction decreases, while \\text{H}3+ density increases in density and also dominates amongst ion species. Across these power and pressure scans, electronegativity remains approximately constant at around 2.5%. The power and pressure determines the dominant ion species in the plasma with \\text{H}3+ observed to dominate at high pressures and low powers whereas H+ tends to be dominant at low pressures and high powers. A sensitivity analysis is used to demonstrate how experimental parameters (power, pressure, reactor wall material, geometry etc) influence individual species’ density as well as the electron temperature. Physical reactor changes including the length, radius and wall recombination coefficient are found to have the largest influence on outputs obtained from the model.

  14. A new reference viscosity model for hydrogen sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, K.A.G. [Alberta Univ., Edmonton, AB (Canada). Dept. of Chemical and Materials Engineering, Electrical and Computer Engineering Research Facility; Quinones-Cisneros, S.E. [Univ. Nacional Autonoma de Mexico, Mexico City (Mexico). Dept. of Rheology, Materials Research Inst.; Giri, B.R.; Blais, P.; Marriott, R.A. [Alberta Sulphur Research Ltd., Calgary, AB (Canada); Calgary Univ., AB (Canada). Dept. of Chemistry

    2010-07-01

    New and economical ways of reducing emissions of acid gases to the atmosphere are becoming increasingly important in the petroleum industry. This presentation discussed the promising sequestration option of injecting these acid gases into formations for disposal and or storage. Acid gas injection (AGI) is a commonly used process for the disposal of mixtures of hydrogen sulphide and carbon dioxide, particularly in small scale schemes. The acid gas is sometimes used as a miscible flood fluid for pressure maintenance. The use of AGI is being considered for the production of elemental sulphur. Accurate viscosities are needed in the design of these injection schemes to determine pressure drops due to fluid flow in both the acid gas pipeline and the injection well. This presentation included experimental data and discussed the applicability of the friction theory for viscosity modelling to reproduce the existing experimental visco cities of hydrogen sulphide and its mixtures. The friction theory model was shown to be a highly flexible and powerful tool for the modelling the viscosity of reservoir fluids, from light to heavy fluids under broad conditions of temperature, pressure and composition. During the development of this reference viscosity model, a literature review identified areas where additional data is needed to fill voids and resolve discrepancies of existing data sets. It was concluded that although the developed model was based on limited data, the sound physical reasoning provided good results. An experimental program has been launched to determine the viscosities of hydrogen sulphide (H{sub 2}S) in the critical areas identified in the initial reference model. The current update to the data set consists of experimental H{sub 2}S viscosities up to 1000 bar and at temperatures between 0 and 150 degrees C. The data will be applied to update the H{sub 2}S reference viscosity model based on the friction-theory. The updated reference equation will help improve

  15. Numerical Simulation Model of Laminar Hydrogen/Air Diffusion Flame

    Institute of Scientific and Technical Information of China (English)

    于溯源; 吕雪峰

    2002-01-01

    A numerical simulation model is developed for a laminar hydrogen/air diffusion flame. Nineteen species and twenty chemical reactions are considered. The chemical kinetics package (CHEMKIN) subroutines are employed to calculate species thermodynamic properties and chemical reaction rate constants. The flow field is calculated by simultaneously solving a continuity equation, an axial momentum equation and an energy equation in a cylindrical coordinate system. Thermal diffusion and Brownian diffusion are considered in the radial direction while they are neglected in the axial direction. The results suggest that the main flame is buoyancy-controlled.

  16. Model study in chemisorption: atomic hydrogen on beryllium clusters

    Energy Technology Data Exchange (ETDEWEB)

    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/sub 22/ cluster are discussed.

  17. Modeling The Large Scale Bias of Neutral Hydrogen

    CERN Document Server

    Marin, Felipe; Seo, Hee-Jong; Vallinotto, Alberto

    2009-01-01

    We present analytical estimates of the large scale bias of neutral Hydrogen (HI) based on the Halo Occupation Distribution formalism. We use a simple, non-parametric model which monotonically relates the total mass of a halo with its HI mass at zero redshift; for earlier times we assume limiting models for the HI density parameter evolution, consistent with the data presently available, as well as two main scenarios for the evolution of our HI mass - Halo mass relation. We find that both the linear and the first non-linear bias terms exhibit a remarkable evolution with redshift, regardless of the specific limiting model assumed for the HI evolution. These analytical predictions are then shown to be consistent with measurements performed on the Millennium Simulation. Additionally, we show that this strong bias evolution does not sensibly affect the measurement of the HI Power Spectrum.

  18. Steady-state plant model to predict hydrogen levels in power plant components

    Science.gov (United States)

    Glatzmaier, Greg C.; Cable, Robert; Newmarker, Marc

    2017-06-01

    The National Renewable Energy Laboratory (NREL) and Acciona Energy North America developed a full-plant steady-state computational model that estimates levels of hydrogen in parabolic trough power plant components. The model estimated dissolved hydrogen concentrations in the circulating heat transfer fluid (HTF), and corresponding partial pressures within each component. Additionally for collector field receivers, the model estimated hydrogen pressure in the receiver annuli. The model was developed to estimate long-term equilibrium hydrogen levels in power plant components, and to predict the benefit of hydrogen mitigation strategies for commercial power plants. Specifically, the model predicted reductions in hydrogen levels within the circulating HTF that result from purging hydrogen from the power plant expansion tanks at a specified target rate. Our model predicted hydrogen partial pressures from 8.3 mbar to 9.6 mbar in the power plant components when no mitigation treatment was employed at the expansion tanks. Hydrogen pressures in the receiver annuli were 8.3 to 8.4 mbar. When hydrogen partial pressure was reduced to 0.001 mbar in the expansion tanks, hydrogen pressures in the receiver annuli fell to a range of 0.001 mbar to 0.02 mbar. When hydrogen partial pressure was reduced to 0.3 mbar in the expansion tanks, hydrogen pressures in the receiver annuli fell to a range of 0.25 mbar to 0.28 mbar. Our results show that controlling hydrogen partial pressure in the expansion tanks allows us to reduce and maintain hydrogen pressures in the receiver annuli to any practical level.

  19. Hydrogen and Biofuels - A Modeling Analysis of Competing Energy Carriers for Western Europe

    Energy Technology Data Exchange (ETDEWEB)

    Guel, Timur; Kypreos, Socrates; Barreto, Leonardo

    2007-07-01

    This paper deals with the prospects of hydrogen and biofuels as energy carriers in the Western European transportation sector. The assessment is done by combining the US hydrogen analysis H2A models for the design of hydrogen production and delivery chains, and the Western European Hydrogen Markal Model EHM with a detailed representation of biofuels, and the European electricity and transportation sector. The paper derives policy recommendations to support the market penetration of hydrogen and biofuels, and investigates learning interactions between the different energy carriers. (auth)

  20. A Dissipative Model for Hydrogen Storage: Existence and Regularity Results

    CERN Document Server

    Chiodaroli, Elisabetta

    2010-01-01

    We prove global existence of a solution to an initial and boundary value problem for a highly nonlinear PDE system. The problem arises from a termomechanical dissipative model describing hydrogen storage by use of metal hydrides. In order to treat the model from an analytical point of view, we formulate it as a phase transition phenomenon thanks to the introduction of a suitable phase variable. Continuum mechanics laws lead to an evolutionary problem involving three state variables: the temperature, the phase parameter and the pressure. The problem thus consists of three coupled partial differential equations combined with initial and boundary conditions. Existence and regularity of the solutions are here investigated by means of a time discretization-a priori estimate-passage to the limit procedure joined with compactness and monotonicity arguments.

  1. Kinetic modelling of molecular hydrogen transport in microporous carbon materials.

    Science.gov (United States)

    Hankel, Marlies; Zhang, Hong; Nguyen, Thanh X; Bhatia, Suresh K; Gray, Stephen K; Smith, Sean C

    2011-05-07

    The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H(2)/D(2) and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D(2) transport is dramatically favored over H(2). However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients-implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H(2)/D(2) in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage through the pore mouth, is also

  2. Modeling, Simulation and Optimization of Hydrogen Production Process from Glycerol using Steam Reforming

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jeongpil; Cho, Sunghyun; Kim, Tae-Ok; Shin, Dongil [Myongji University, Yongin (Korea, Republic of); Lee, Seunghwan [JNK Heaters, Seoul (Korea, Republic of); Moon, Dong Ju [Korea Institute of Science and Technology, Seoul (Korea, Republic of)

    2014-12-15

    For improved sustainability of the biorefinery industry, biorefinery-byproduct glycerol is being investigated as an alternate source for hydrogen production. This research designs and optimizes a hydrogen-production process for small hydrogen stations using steam reforming of purified glycerol as the main reaction, replacing existing processes relying on steam methane reforming. Modeling, simulation and optimization using a commercial process simulator are performed for the proposed hydrogen production process from glycerol. The mixture of glycerol and steam are used for making syngas in the reforming process. Then hydrogen are produced from carbon monoxide and steam through the water-gas shift reaction. Finally, hydrogen is separated from carbon dioxide using PSA. This study shows higher yield than former U.S.. DOE and Linde studies. Economic evaluations are performed for optimal planning of constructing domestic hydrogen energy infrastructure based on the proposed glycerol-based hydrogen station.

  3. Do-It-Yourself: 3D Models of Hydrogenic Orbitals through 3D Printing

    Science.gov (United States)

    Griffith, Kaitlyn M.; de Cataldo, Riccardo; Fogarty, Keir H.

    2016-01-01

    Introductory chemistry students often have difficulty visualizing the 3-dimensional shapes of the hydrogenic electron orbitals without the aid of physical 3D models. Unfortunately, commercially available models can be quite expensive. 3D printing offers a solution for producing models of hydrogenic orbitals. 3D printing technology is widely…

  4. Multiscale modelling of hydrogen behaviour on beryllium (0001 surface

    Directory of Open Access Journals (Sweden)

    Ch. Stihl

    2016-12-01

    Full Text Available Beryllium is proposed to be a neutron multiplier and plasma facing material in future fusion devices. Therefore, it is crucial to acquire an understanding of the microscopic mechanisms of tritium accumulation and release as a result of transmutation processes that Be undergoes under neutron irradiation. A multiscale simulation of ad- and desorption of hydrogen isotopes on the beryllium (0001 surface is developed. It consists of ab initio calculations of certain H adsorption configurations, a suitable cluster expansion approximating the energies of arbitrary configurations, and a kinetic Monte Carlo method for dynamic simulations of adsorption and desorption. The processes implemented in the kinetic Monte Carlo simulation are deduced from further ab initio calculations comprising both, static relaxation as well as molecular dynamics runs. The simulation is used to reproduce experimental data and the results are compared and discussed. Based on the observed results, proposals for a refined model are made.

  5. Physics beyond the Standard Model from hydrogen spectroscopy

    Science.gov (United States)

    Ubachs, W.; Koelemeij, J. C. J.; Eikema, K. S. E.; Salumbides, E. J.

    2016-02-01

    Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of the Lyman and Werner bands of H2 as observed at high redshift and those measured in the laboratory can be interpreted in terms of possible variations of the proton-electron mass ratio μ =mp /me over cosmological history. Investigation of ten such absorbers in the redshift range z = 2.0 -4.2 yields a constraint of | Δμ / μ | < 5 ×10-6 at 3σ. Observation of H2 from the photospheres of white dwarf stars inside our Galaxy delivers a constraint of similar magnitude on a dependence of μ on a gravitational potential 104 times as strong as on the Earth's surface. While such astronomical studies aim at finding quintessence in an indirect manner, laboratory precision measurements target such additional quantum fields in a direct manner. Laser-based precision measurements of dissociation energies, vibrational splittings and rotational level energies in H2 molecules and their deuterated isotopomers HD and D2 produce values for the rovibrational binding energies fully consistent with quantum ab initio calculations including relativistic and quantum electrodynamical (QED) effects. Similarly, precision measurements of high-overtone vibrational transitions of HD+ ions, captured in ion traps and sympathetically cooled to mK temperatures, also result in transition frequencies fully consistent with calculations including QED corrections. Precision measurements of inter-Rydberg transitions in H2 can be extrapolated to yield accurate values for level splittings in the H2+ -ion. These comprehensive results of laboratory precision measurements on neutral and ionic hydrogen molecules can be interpreted to set bounds on the existence of possible fifth forces and of higher dimensions, phenomena describing physics beyond the Standard Model.

  6. Measurements and modelling of hydrogen dynamics in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Johannes [Max-Planck-Institut fuer Plasmaphysik, Boltzmannstr. 2, D-85748 Garching (Germany); Technische Universitaet Muenchen, James-Franck-Str. 1, D-85748 Garching (Germany); Schwarz-Selinger, Thomas; Schmid, Klaus; Toussaint, Udo von; Jacob, Wolfgang [Max-Planck-Institut fuer Plasmaphysik, Boltzmannstr. 2, D-85748 Garching (Germany)

    2015-05-01

    Although hydrogen retention in defect free tungsten is low it can be significantly altered by plasma wetting. Thus understanding the interaction and dynamics of hydrogen in tungsten becomes an important issue. Present understanding distinguishes between solute and trapped hydrogen inventory. The solute hydrogen is located in the tetrahedral interstitial sites of bbc tungsten and can diffuse rapidly due to the low activation energy of 0.2-0.4 eV. The trapped hydrogen inventory resides at defects like vacancies, grain boundaries or dislocations, with de-trapping energies between 0.8-2.0 eV and is therefore less mobile. Common ex-situ experiments only allow the investigation of hydrogen retained in traps, while the solute is out of experimental reach due to its fast out-gassing at ambient temperatures. In this study the dynamics of the solute hydrogen in tungsten is measured in-situ for the first time. Diffusion/trapping simulations reveal that for low temperature e.g. 200 K, the solute hydrogen dominates the total inventory and its out-gassing after implantation is slowed down to the timescale of hours. Therefore in-situ hydrogen implantation and nuclear reaction analysis of tungsten samples are conducted at temperatures down to 140 K investigating experimentally the dynamics of solute hydrogen.

  7. A coupled model between hydrogen diffusion and mechanical behavior of superelastic NiTi alloys

    Science.gov (United States)

    Elkhal Letaief, W.; Hassine, T.; Gamaoun, F.

    2017-07-01

    The undesirable effects of hydrogen show significant alterations to the thermomechanical behavior of superelastic NiTi shape memory alloys. Through experimental results, the presence of hydrogen induces a delay of forward transformation. Added to that, hydrogen-induced expansion is clearly noticed. We also remark a loss of superelasticity. These effects occur according to the hydrogen absorption by the NiTi alloy. The aim of this paper is to develop a coupled diffusion-mechanical model of shape memory alloys, which regards the aforesaid effects of hydrogen on the thermomechanical behavior and the transformation mechanism of NiTi alloys. The model is derived from the relationship between the chemical potential of hydrogen and the thermodynamics laws. Furthermore, we introduce a special transformation hardening function that predicts stress-strain behavior well during the transformation plateau. The model is implemented in ABAQUS finite element analysis software through the UMAT and UMATHT subroutines. The simulation results present good concordance with the experiments.

  8. Modelling the post-reionization neutral Hydrogen (\\HI) bias

    CERN Document Server

    S., Anathpindika

    2016-01-01

    Observations of the neutral Hydrogen (\\HI ) 21-cm signal hold the potential of allowing us to map out the cosmological large scale structures (LSS) across the entire post-reionization era ($z \\leq 6$). Several experiments are planned to map the LSS over a large range of redshifts and angular scales, many of these targeting the Baryon Acoustic Oscillations. It is important to model the \\HI distribution in order to correctly predict the expected signal, and more so to correctly interpret the results after the signal is detected. In this paper we have carried out semi-numerical simulations to model the \\HI distribution and study the \\HI power spectrum $P_{\\HI}(k,z)$ across the redshift range $1 \\le z \\le 6$. We have modelled the \\HI bias as a complex quantity $\\tilde{b}(k,z)$ whose modulus squared $b^2(k,z)$ relates $P_{\\HI}(k,z)$ to the matter power spectrum $P(k,z)$, and whose real part $b_r(k,z)$ quantifies the cross-correlation between the \\HI and the matter distribution. We study the $z$ and $k$ dependence ...

  9. CFD modelling of hydrogen stratification in enclosures: Model validation and application to PAR performance

    Energy Technology Data Exchange (ETDEWEB)

    Hoyes, J.R., E-mail: james.hoyes@hsl.gsi.gov.uk; Ivings, M.J.

    2016-12-15

    Highlights: • The ability of CFD to predict hydrogen stratification phenomena is investigated. • Contrary to expectation, simulations on tetrahedral meshes under-predict mixing. • Simulations on structured meshes give good agreement with experimental data. • CFD model used to investigate the effects of stratification on PAR performance. • Results show stratification can have a significant effect on PAR performance. - Abstract: Computational Fluid Dynamics (CFD) models are maturing into useful tools for supporting safety analyses. This paper investigates the capabilities of CFD models for predicting hydrogen stratification in a containment vessel using data from the NEA/OECD SETH2 MISTRA experiments. Further simulations are then carried out to illustrate the qualitative effects of hydrogen stratification on the performance of Passive Autocatalytic Recombiner (PAR) units. The MISTRA experiments have well-defined initial and boundary conditions which makes them well suited for use in a validation study. Results are presented for the sensitivity to mesh resolution and mesh type. Whilst the predictions are shown to be largely insensitive to the mesh resolution they are surprisingly sensitive to the mesh type. In particular, tetrahedral meshes are found to induce small unphysical convection currents that result in molecular diffusion and turbulent mixing being under-predicted. This behaviour is not unique to the CFD model used here (ANSYS CFX) and furthermore, it may affect simulations run on other non-aligned meshes (meshes that are not aligned perpendicular to gravity), including non-aligned structured meshes. Following existing best practice guidelines can help to identify potential unphysical predictions, but as an additional precaution consideration should be given to using gravity-aligned meshes for modelling stratified flows. CFD simulations of hydrogen recombination in the Becker Technologies THAI facility are presented with high and low PAR positions

  10. Transport Modeling of Hydrogen in Metals for Application to Hydrogen Assisted Cracking of Metals.

    Science.gov (United States)

    1995-04-04

    flank surfaces; net anodic ( dissolution /filming) reactions take place on the bare surface and net cathodic (hydrogen reduction) reactions take place on...ACL 6ij (12) where: p mass density of the solid [kg/m 3 ]. A Lame’ constant [N/mr2]. ij- Kronecker delta (6ij = 1 for i j and 0 otherwise). G shear...the Diffusion of Hydrogen in Iron and Ferritic Steels", Trans. TMS-AIME, Vol. 227, pp. 618-627. 12. B. G. Pound, (1989), "The Application of a

  11. Kinetic modeling and experimental studies of hydrogen production by non-equilibrium plasma discharge decomposition of methane and other hydrogen-containing species

    Energy Technology Data Exchange (ETDEWEB)

    Boutot, T.; Liu, Z. [Atlantic Hydrogen Inc., Fredericton, NB (Canada); Whidden, T.K.; Yang, Y. [New Brunswick Univ., Fredericton, NB (Canada)

    2007-07-01

    Hydrogen as an energy source is an option that is being explored in order to reduce anthropogenic greenhouse gas (GHG) emissions. In particular, proton exchange membrane (PEM) fuel cells using hydrogen and emitting no GHGs are under global development. The long-term production process of choice is hydrogen derived directly from water. However, hydrogen from electrolysis is not economically viable and bridging technologies for green hydrogen production must be found. Any new technology for hydrogen production should also accommodate the fact that no infrastructure for the widespread distribution of pure hydrogen exists. Hydrogen production technologies that leverage existing infrastructure for delivery will therefore have a significant economic advantage. This paper described the anaerobic high frequency pulsed plasma pyrolysis of methane using a proprietary reactor system. The paper discussed modeling studies and progress in scaling this reactor to pilot scale operation. It also discussed several experiments on using the system for the dissociation of another hydrogen source, hydrogen sulphide (H2{sub S}). Hydrogen and solid carbon were produced for methane or natural gas as the feedstock. The prototype bench-scale process was scaled to near pilot-scale, treating significant flows of natural gas. Long term data on system performance at conversions producing 20 per cent hydrogen in natural gas as the product were presented. Chemical kinetic models for the dissociation process and characterizational data for the solid carbon product were presented. 48 refs., 2 tabs., 9 figs.

  12. Atomistic models of hydrogenated amorphous silicon nitride from first principles

    NARCIS (Netherlands)

    Jarolimek, K.; Groot, R.A. de; Wijs, G.A. de; Zeman, M.

    2010-01-01

    We present a theoretical study of hydrogenated amorphous silicon nitride (a-SiNx:H), with equal concentrations of Si and N atoms (x=1), for two considerably different densities (2.0 and 3.0 g/cm3). Densities and hydrogen concentration were chosen according to experimental data. Using

  13. A halo model for cosmological neutral hydrogen : abundances and clustering

    CERN Document Server

    Padmanabhan, Hamsa; Amara, Adam

    2016-01-01

    We extend the results of previous analyses towards constraining the abundance and clustering of post-reionization ($z \\sim 0-5$) neutral hydrogen (HI) systems using a halo model framework. We work with a comprehensive HI dataset including the small-scale clustering, column density and mass function of HI galaxies at low redshifts, intensity mapping measurements at intermediate redshifts and the UV/optical observations of Damped Lyman Alpha (DLA) systems at higher redshifts. We use a Markov Chain Monte Carlo (MCMC) approach to constrain the parameters of the best-fitting models, both for the HI-halo mass relation and the HI radial density profile. We find that a radial exponential profile results in a good fit to the low-redshift HI observations, including the clustering and the column density distribution. The form of the profile is also found to match the high-redshift DLA observations, when used in combination with a three-parameter HI-halo mass relation and a redshift evolution in the HI concentration. The...

  14. Analytical model of neutral gas shielding for hydrogen pellet ablation

    Energy Technology Data Exchange (ETDEWEB)

    Kuteev, Boris V.; Tsendin, Lev D. [State Technical Univ., St. Petersburg (Russian Federation)

    2001-11-01

    A kinetic gasdynamic scaling for hydrogen pellet ablation is obtained in terms of a neural gas shielding model using both numerical and analytical approaches. The scaling on plasma and pellet parameters proposed in the monoenergy approximation by Milora and Foster dR{sub pe}/dt{approx}S{sub n}{sup 2/3}R{sub p}{sup -2/3}q{sub eo}{sup 1/3}m{sub i}{sup -1/3} is confirmed. Here R{sub p} is the pellet radius, S{sub n} is the optical thickness of a cloud, q{sub eo} is the electron energy flux density and m{sub i} is the molecular mass. Only the numeral factor is approximately two times less than that for the monoenergy approach. Due to this effect, the pellet ablation rates, which were obtained by Kuteev on the basis of the Milora scaling, should be reduced by a factor of 1.7. Such a modification provides a reasonable agreement (even at high plasma parameters) between the two-dimensional kinetic model and the one-dimensional monoenergy approximation validated in contemporary tokamak experiments. As the could (in the kinetic approximation) is significantly thicker than that for the monoenergy case as well as the velocities of the gas flow are much slower, the relative effect of plasma and magnetic shielding on the ablation rate is strongly reduced. (author)

  15. Modelling of hydrogen production in batch cultures of the photosynthetic bacterium Rhodobacter capsulatus

    Energy Technology Data Exchange (ETDEWEB)

    Obeid, Jamila; Magnin, Jean-Pierre [Grenoble Institute of Technology, LEPMI, UMR 5631 (CNRS-INPG-UJF), BP 75, 38402 St Martin d' Heres (France); Flaus, Jean-Marie; Adrot, Olivier [Grenoble Institute of Technology, Laboratoire des sciences pour la conception, l' optimisation et la production, 46, avenue Felix Viallet, 38031 Grenoble (France); Willison, John C. [Laboratoire de Chimie et Biologie des Metaux (UMR 5249 CEA-CNRS-UJF), iRTSV/LCBM, CEA-Grenoble, 38054 Grenoble (France); Zlatev, Roumen [Autonomous University of Baja California, Institute of Engineering, Mexicali, Baja California (Mexico)

    2009-01-15

    The photosynthetic bacterium, Rhodobacter capsulatus, produces hydrogen under nitrogen-limited, anaerobic, photosynthetic culture conditions, using various carbon substrates. In the present study, the relationship between light intensity and hydrogen production has been modelled in order to predict both the rate of hydrogen production and the amount of hydrogen produced at a given time during batch cultures of R. capsulatus. The experimental data were obtained by investigating the effect of different light intensities (6000-50,000 lux) on hydrogen-producing cultures of R. capsulatus grown in a batch photobioreactor, using lactate as carbon and hydrogen source. The rate of hydrogen production increased with increasing light intensity in a manner that was described by a static Baly model, modified to include the square of the light intensity. In agreement with previous studies, the kinetics of substrate utilization and growth of R. capsulatus was represented by the classical Monod or Michaelis-Menten model. When combined with a dynamic Leudekong-Piret model, the amount of hydrogen produced as a function of time was effectively predicted. These results will be useful for the automatization and control of bioprocesses for the photoproduction of hydrogen. (author)

  16. Numerical simulation of high pressure release and dispersion of hydrogen into air with real gas model

    Science.gov (United States)

    Khaksarfard, R.; Kameshki, M. R.; Paraschivoiu, M.

    2010-06-01

    Hydrogen is a renewable and clean source of energy, and it is a good replacement for the current fossil fuels. Nevertheless, hydrogen should be stored in high-pressure reservoirs to have sufficient energy. An in-house code is developed to numerically simulate the release of hydrogen from a high-pressure tank into ambient air with more accuracy. Real gas models are used to simulate the flow since high-pressure hydrogen deviates from ideal gas law. Beattie-Bridgeman and Abel Noble equations are applied as real gas equation of state. A transport equation is added to the code to calculate the concentration of the hydrogen-air mixture after release. The uniqueness of the code is to simulate hydrogen in air release with the real gas model. Initial tank pressures of up to 70 MPa are simulated.

  17. Elementary Processes and Kinetic Modeling for Hydrogen and Helium Plasmas

    Directory of Open Access Journals (Sweden)

    Roberto Celiberto

    2017-05-01

    Full Text Available We report cross-sections and rate coefficients for excited states colliding with electrons, heavy particles and walls useful for the description of H 2 /He plasma kinetics under different conditions. In particular, the role of the rotational states in resonant vibrational excitations of the H 2 molecule by electron impact and the calculation of the related cross-sections are illustrated. The theoretical determination of the cross-section for the rovibrational energy exchange and dissociation of H 2 molecule, induced by He atom impact, by using the quasi-classical trajectory method is discussed. Recombination probabilities of H atoms on tungsten and graphite, relevant for the determination of the nascent vibrational distribution, are also presented. An example of a state-to-state plasma kinetic model for the description of shock waves operating in H 2 and He-H 2 mixtures is presented, emphasizing also the role of electronically-excited states in affecting the electron energy distribution function of free electrons. Finally, the thermodynamic properties and the electrical conductivity of non-ideal, high-density hydrogen plasma are finally discussed, in particular focusing on the pressure ionization phenomenon in high-pressure high-temperature plasmas.

  18. Physics beyond the Standard Model from hydrogen spectroscopy

    CERN Document Server

    Ubachs, Wim; Eikema, Kjeld S E; Salumbides, Edcel J

    2015-01-01

    Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of H$_2$ as observed at high redshift and those measured in the laboratory can be interpreted in terms of possible variations of the proton-electron mass ratio. Investigation of some ten of such absorbers in the redshift range $z= 2.0-4.2$ yields a constraint of $|\\Delta\\mu/\\mu|< 5 \\times 10^{-6}$ at 3$\\sigma$. Observation of H$_2$ from the photospheres of white dwarf stars inside our Galaxy delivers a constraint of similar magnitude on a dependence of $\\mu$ on a gravitational potential $10^4$ times as strong as on the Earth's surface. Laser-based precision measurements of dissociation energies, vibrational splittings and rotational level energies in H$_2$ molecules and their deuterated isotopomers HD and D$_2$ produce values for the rovibrational binding energies fully consistent with quantum ab initio calculations including relativistic and quantum electrodynamical (QED) ef...

  19. A mechanistic model of hydrogen-methanogen dynamics in the rumen.

    Science.gov (United States)

    Wang, Yuancheng; Janssen, Peter H; Lynch, Tammy A; Brunt, Bruce van; Pacheco, David

    2016-03-21

    Existing mathematical models to estimate methane production in the rumen are based on calculation of hydrogen balances without considering the presence of methanogens. In this study, a mechanistic model of methane production is proposed that depicts the interaction between hydrogen concentration and methanogens in the rumen. Analytical results show that it meets biological expectations, namely increased fractional passage rate leads to a greater growth rate of methanogens, and a greater steady state hydrogen concentration. This model provides a basis on which to develop a more comprehensive model of methane production in the rumen that includes thermodynamics and feed fermentation pathways.

  20. Modeling of hydrogen sulfide oxidation in concrete corrosion products from sewer pipes.

    Science.gov (United States)

    Jensen, Henriette Stokbro; Nielsen, Asbjørn Haaning; Hvitved-Jacobsen, Thorkild; Vollertsen, Jes

    2009-04-01

    Abiotic and biotic oxidation of hydrogen sulfide related to concrete corrosion was studied in corrosion products originating from a sewer manhole. The concrete corrosion products were suspended in an acidic solution, mimicking the conditions in the pore water of corroded concrete. The removal of hydrogen sulfide and dissolved oxygen was measured in parallel in the suspension, upon which the suspension was sterilized and the measurement repeated. The results revealed the biotic oxidation to be fast compared with the abiotic oxidation. The stoichiometry of the hydrogen sulfide oxidation was evaluated using the ratio between oxygen and hydrogen sulfide uptake. The ratio for the biotic oxidation pointed in the direction of elemental sulfur being formed as an intermediate in the oxidation of hydrogen sulfide to sulfuric acid. The experimental results were applied to suggest a hypothesis and a mathematical model describing the hydrogen sulfide oxidation pathway in a matrix of corroded concrete.

  1. Energetics of hydrogen bonding in proteins: a model compound study.

    OpenAIRE

    1996-01-01

    Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-...

  2. Simulation and Modelling of MOFs for Hydrogen Storage

    OpenAIRE

    Başdoğan, Yasemin; Keskin Avcı, Seda

    2015-01-01

    Metal organic frameworks (MOFs) have received significant attention in recent years both from academia and industry since this new class of nanoporous materials has many potential advantages over traditional nanoporous materials in gas storage and separation applications. Hydrogen storage has been one of the most widely investigated applications of MOFs and recent experimental studies have shown that several MOFs are promising for hydrogen storage at low temperatures and moderate pressures. I...

  3. Simulation and Modelling of MOFs for Hydrogen Storage

    OpenAIRE

    Başdoğan, Yasemin; Keskin Avcı, Seda

    2015-01-01

    Metal organic frameworks (MOFs) have received significant attention in recent years both from academia and industry since this new class of nanoporous materials has many potential advantages over traditional nanoporous materials in gas storage and separation applications. Hydrogen storage has been one of the most widely investigated applications of MOFs and recent experimental studies have shown that several MOFs are promising for hydrogen storage at low temperatures and moderate pressures. I...

  4. 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.

  5. Modeling, analysis and control system development for the Italian hydrogen house

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, E.M. [Sandia National Laboratories, CA (United States); Institute for Energy and Environment, University of Strathclyde, Glasgow (United Kingdom); Lutz, A.E.; Keller, J.O. [Sandia National Laboratories, CA (United States); Schoenung, S. [Longitude 122 West Inc., CA (United States); Chiesa, M. [Catholic University of the Sacred Heart, Brescia (Italy); Fletcher, J.; Ault, G.; McDonald, J.; Cruden, A. [Institute for Energy and Environment, University of Strathclyde, Glasgow (United Kingdom)

    2009-02-15

    This paper provides an analysis of the ''Hydrogen from the Sun'' project at the ''Ecological House'' in northern Italy. The modeling and analysis work is being performed in conjunction with the International Energy Agency Hydrogen Implementing Agreement Annex 18: Integrated Systems Evaluation. A customized library of Matlab/Simulink component models is used to simulate the system and evaluate the hydrogen economics and energy production efficiencies. Two control algorithms are developed for the house using a fuzzy logic and an adaptive control strategy. The economic and steady state effects of these two strategies are compared as are the energy sources used to supply the energy demand of the house. The hydrogen production system consists of an electrolyzer, a photo-voltaic collector, and a battery, linked to both a metal hydride and high pressure gas storage system. The hydrogen supplies a fuel cell, which powers a residential estate. The analysis shows the contribution of the different system components to the overall efficiency and cost of hydrogen. However, the control systems presented also have a significant effect on the hydrogen and electricity cost. Reduction of these costs and an increase in system efficiency require optimal use of the hydrogen stored, as well as the optimized distribution of power supply from the generating components. The analysis shows the initial cost of hydrogen to be 9.36 $/kg, with electricity produced at 0.65 $/kWh using a fuzzy logic control system at an electrical efficiency of 50% (of the full hydrogen house system), based on the lower heating value of hydrogen. The result of using an active control strategy is presented. (author)

  6. A finite element model of a MEMS-based surface acoustic wave hydrogen sensor.

    Science.gov (United States)

    El Gowini, Mohamed M; Moussa, Walied A

    2010-01-01

    Hydrogen plays a significant role in various industrial applications, but careful handling and continuous monitoring are crucial since it is explosive when mixed with air. Surface Acoustic Wave (SAW) sensors provide desirable characteristics for hydrogen detection due to their small size, low fabrication cost, ease of integration and high sensitivity. In this paper a finite element model of a Surface Acoustic Wave sensor is developed using ANSYS12© and tested for hydrogen detection. The sensor consists of a YZ-lithium niobate substrate with interdigital electrodes (IDT) patterned on the surface. A thin palladium (Pd) film is added on the surface of the sensor due to its high affinity for hydrogen. With increased hydrogen absorption the palladium hydride structure undergoes a phase change due to the formation of the β-phase, which deteriorates the crystal structure. Therefore with increasing hydrogen concentration the stiffness and the density are significantly reduced. The values of the modulus of elasticity and the density at different hydrogen concentrations in palladium are utilized in the finite element model to determine the corresponding SAW sensor response. Results indicate that with increasing the hydrogen concentration the wave velocity decreases and the attenuation of the wave is reduced.

  7. A Finite Element Model of a MEMS-based Surface Acoustic Wave Hydrogen Sensor

    Directory of Open Access Journals (Sweden)

    Walied A. Moussa

    2010-02-01

    Full Text Available Hydrogen plays a significant role in various industrial applications, but careful handling and continuous monitoring are crucial since it is explosive when mixed with air. Surface Acoustic Wave (SAW sensors provide desirable characteristics for hydrogen detection due to their small size, low fabrication cost, ease of integration and high sensitivity. In this paper a finite element model of a Surface Acoustic Wave sensor is developed using ANSYS12© and tested for hydrogen detection. The sensor consists of a YZ-lithium niobate substrate with interdigital electrodes (IDT patterned on the surface. A thin palladium (Pd film is added on the surface of the sensor due to its high affinity for hydrogen. With increased hydrogen absorption the palladium hydride structure undergoes a phase change due to the formation of the β-phase, which deteriorates the crystal structure. Therefore with increasing hydrogen concentration the stiffness and the density are significantly reduced. The values of the modulus of elasticity and the density at different hydrogen concentrations in palladium are utilized in the finite element model to determine the corresponding SAW sensor response. Results indicate that with increasing the hydrogen concentration the wave velocity decreases and the attenuation of the wave is reduced.

  8. Numerical estimation of ultrasonic production of hydrogen: Effect of ideal and real gas based models.

    Science.gov (United States)

    Kerboua, Kaouther; Hamdaoui, Oualid

    2018-01-01

    Based on two different assumptions regarding the equation describing the state of the gases within an acoustic cavitation bubble, this paper studies the sonochemical production of hydrogen, through two numerical models treating the evolution of a chemical mechanism within a single bubble saturated with oxygen during an oscillation cycle in water. The first approach is built on an ideal gas model, while the second one is founded on Van der Waals equation, and the main objective was to analyze the effect of the considered state equation on the ultrasonic hydrogen production retrieved by simulation under various operating conditions. The obtained results show that even when the second approach gives higher values of temperature, pressure and total free radicals production, yield of hydrogen does not follow the same trend. When comparing the results released by both models regarding hydrogen production, it was noticed that the ratio of the molar amount of hydrogen is frequency and acoustic amplitude dependent. The use of Van der Waals equation leads to higher quantities of hydrogen under low acoustic amplitude and high frequencies, while employing ideal gas law based model gains the upper hand regarding hydrogen production at low frequencies and high acoustic amplitudes. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Modeling of hydrogen/deuterium dynamics and heat generation on palladium nanoparticles for hydrogen storage and solid-state nuclear fusion

    Directory of Open Access Journals (Sweden)

    Katsuaki Tanabe

    2016-01-01

    Full Text Available We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium injection. The model we generated with a highly generalized set of formulations can be applied for any combination of a gas species and a catalytic adsorbent/absorbent. Our model can be used as a basis for future research into hydrogen storage and solid-state nuclear fusion technologies.

  10. Modeling of hydrogen/deuterium dynamics and heat generation on palladium nanoparticles for hydrogen storage and solid-state nuclear fusion.

    Science.gov (United States)

    Tanabe, Katsuaki

    2016-01-01

    We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium injection. The model we generated with a highly generalized set of formulations can be applied for any combination of a gas species and a catalytic adsorbent/absorbent. Our model can be used as a basis for future research into hydrogen storage and solid-state nuclear fusion technologies.

  11. Single-step chemistry model and transport coefficient model for hydrogen combustion

    Institute of Scientific and Technical Information of China (English)

    WANG ChangJian; WEN Jennifer; LU ShouXiang; GUO Jin

    2012-01-01

    To satisfy the needs of large-scale hydrogen combustion and explosion simulation,a method is presented to establish single-step chemistry model and transport model for fuel-air mixture.If the reaction formula for hydrogen-air mixture is H2+0.5O2→H2O,the reaction rate model is ω =1.13×1015[H2][O2]exp(-46.37T0/T) mol (cm3 s)-1,and the transport coefficient model is μ=K/Cp=pD=7.0×10-5T 0.7 g (cm s)-1.By using current models and the reference model to simulate steady Zeldovich-von Neumann-Doering (ZND) wave and free-propagating laminar flame,it is found that the results are well agreeable.Additionally,deflagration-to-detonation transition in an obstructed channel was also simulated.The numerical results are also well consistent with the experimental results.These provide a reasonable proof for current method and new models.

  12. Model of hydrogen-flame interactions with water droplets. [PWR; BWR

    Energy Technology Data Exchange (ETDEWEB)

    Lutz, A.E.

    1982-06-01

    A computer model is developed to study the effects of water droplets on laminar hydrogen deflagrations. The model provides a one-dimensional, transient hydrogen-flame capability using a kinetic chemistry mechanism involving a group of thirteen reactions. Transport equations are solved for mass, thermal energy, and individual species for the gas mixture along with equations for droplet continuity, thermal energy, and size. Calculations show significant cooling of stoichiometric flames for small droplet sizes (20 micron diameters).

  13. Modeling and optimization of anaerobic digested sludge converting starch to hydrogen.

    Science.gov (United States)

    Lay, J J

    2000-05-01

    The pH and hydraulic retention time (HRT) of a chemostat reactor were varied according to a central composite design methodology with the aim of modeling and optimizing the conversion of starch into hydrogen by microorganisms in an anaerobic digested sludge. Experimental results from 23 runs indicate that a maximum hydrogen production rate of 1600 L/m(3)/d under the organic loading rate of 6 kg starch m(3)/d obtained at pH = 5.2 and HRT = 17 h. Throughout this study, the hydrogen percentage in the biogas was approximately 60% and no methanogenesis was observed. while the reactor was operated with HRT of 17 h, hydrogen was produced within a pH range between 4.7 and 5.7. Alcohol production rate was greater than hydrogen production rate if the pH was lower than 4.3 or higher than 6.1. Supplementary experiments confirm that the optimum conditions evaluated in this study were highly reliable; while a hydrogen production yield of 1.29 l H(2)/g starch-COD was obtained. An examination of the response surfaces, including hydrogen, volatile fatty acids (VFA) and alcohols production, led us to the belief that clostridium sp. predominated in the anaerobic hydrogen-producing microorganisms in this study. Experiment results obtained emphasize that the response of metabolites was a more useful indicator than hydrogenic activity for obtaining efficient hydrogen production. Furthermore, expressions of contour plots indicate that Response-Surface Methodology may provide easily interpretable advice on the operation of a hydrogen-producing bioprocess.

  14. An effective finite element model for the prediction of hydrogen induced cracking in steel pipelines

    KAUST Repository

    Traidia, Abderrazak

    2012-11-01

    This paper presents a comprehensive finite element model for the numerical simulation of Hydrogen Induced Cracking (HIC) in steel pipelines exposed to sulphurous compounds, such as hydrogen sulphide (H2S). The model is able to mimic the pressure build-up mechanism related to the recombination of atomic hydrogen into hydrogen gas within the crack cavity. In addition, the strong couplings between non-Fickian hydrogen diffusion, pressure build-up and crack extension are accounted for. In order to enhance the predictive capabilities of the proposed model, problem boundary conditions are based on actual in-field operating parameters, such as pH and partial pressure of H 2S. The computational results reported herein show that, during the extension phase, the propagating crack behaves like a trap attracting more hydrogen, and that the hydrostatic stress field at the crack tip speed-up HIC related crack initiation and growth. In addition, HIC is reduced when the pH increases and the partial pressure of H2S decreases. Furthermore, the relation between the crack growth rate and (i) the initial crack radius and position, (ii) the pipe wall thickness and (iii) the fracture toughness, is also evaluated. Numerical results agree well with experimental data retrieved from the literature. Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

  15. On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water

    CERN Document Server

    Pereyra, R G; Malaspina, D C; Carignano, M A

    2013-01-01

    We studied by molecular dynamics simulations the relation existing between the lifetime of hydrogen bonds, the tetrahedral order and the diffusion coefficient of model water. We tested four different models: SPC/E, TIP4P-Ew, TIP5P-Ew and Six-site, these last two having sites explicitly resembling the water lone pairs. While all the models perform reasonably well at ambient conditions, their behavior is significantly different for temperatures below 270 K. The models with explicit lone-pairs have a longer hydrogen bond lifetime, a better tetrahedral order and a smaller diffusion coefficient than the models without them.

  16. First-principles modeling hydrogenation of bilayered boron nitride

    Science.gov (United States)

    Jing, Wang; Peng, Zhang; Xiang-Mei, Duan

    2016-05-01

    We have investigated the structural and electronic characteristics of hydrogenated boron-nitride bilayer (H-BNBN-H) using first-principles calculations. The results show that hydrogenation can significantly reduce the energy gap of the BN-BN into the visible-light region. Interestingly, the electric field induced by the interface dipoles helps to promote the formation of well-separated electron-hole pairs, as demonstrated by the charge distribution of the VBM and CBM. Moreover, the applied bias voltage on the vertical direction of the bilayer could modulate the band gap, resulting in transition from semiconductor to metal. We conclude that H-BNBN-H could improve the solar energy conversion efficiency, which may provide a new way for tuning the electronic devices to meet different environments and demands. Project supported by the National Natural Science Foundation of China (Grant No. 11574167).

  17. Hydrogen Analysis with the Sandia ParaChoice Model.

    Energy Technology Data Exchange (ETDEWEB)

    Levinson, Rebecca Sobel [Sandia National Lab. (SNL-CA), Livermore, CA (United States); West, Todd H. [Sandia National Lab. (SNL-CA), Livermore, CA (United States)

    2017-07-01

    In the coming decades, light-duty vehicle options and their supporting infrastructure must undergo significant transformations to achieve aggressive national targets for reducing petroleum consumption and lowering greenhouse gas emissions. FCEVs, battery and hybrid electric vehicles, and biofuels are among the promising advanced technology options. This project examines the market penetration of FCEVs in a range of market segments, and in different energy, technology, and policy futures. Analyses are conducted in the context of varying hydrogen production and distribution pathways, as well as public infrastructure availability, fuel (gasoline, ethanol, hydrogen) and electricity costs, vehicle costs and fuel economies to better understand under what conditions, and for which market segments, FCEVs can best compete with battery electric and other alternative fuel vehicles.

  18. Modeling the process of producing hydrogen from methane

    OpenAIRE

    Dubinin, A. M.; Tuponogov, V. G.; Ikonnikov, I. S.

    2013-01-01

    Using the chemical reactions that accompany the production of syngas via the steam reforming of methane as a basis, the differential material balance equations were derived and solved for all conversion products on an aluminum/nickel catalyst. For the following stage of hydrogen synthesis on an iron/chromium catalyst, the system of two differential equations of the material balance of the direct and reverse reactions of steam carbon monoxide conversion was obtained and solved. The analytical ...

  19. Biological hydrogen production of the genus Clostridium: Metabolic study and mathematical model simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Pei-Ying; Wu, Yi-Ru; Ren, Wei-Jie; Hsiao, Chia-Jung; Li, Shiue-Lin [Department of Environmental Engineering, National Cheng Kung University, No. 1, University Road, Tainan 701 (China); Whang, Liang-Ming [Department of Environmental Engineering, National Cheng Kung University, No. 1, University Road, Tainan 701 (China); Sustainable Environment Research Center (SERC), National Cheng Kung University, No. 1, University Road, Tainan 701 (China); Chang, Jo-Shu [Department of Chemical Engineering, National Cheng Kung University, No. 1, University Road, Tainan 701 (China)

    2007-08-15

    The biochemical hydrogen potential (BHP) tests were conducted to investigate the metabolism of glucose fermentation and hydrogen production performance of four Clostridial species, including C. acetobutylicum M121, C. butyricum ATCC19398, C. tyrobutyricum FYa102, and C. beijerinckii L9. Batch experiments showed that all the tested strains fermented glucose, reduced medium pH from 7.2 to a value between 4.6 and 5.0, and produced butyrate (0.37-0.67 mmol/mmol-glucose) and acetate (0.34-0.42 mmol/mmol-glucose) as primary soluble metabolites. Meanwhile, a significant amount of hydrogen gas was produced accompanied with glucose degradation and acid production. Among the strains examined, C. beijerinckii L9 had the highest hydrogen production yield of 2.81 mmol/mmol-glucose. A kinetic model was developed to evaluate the metabolism of glucose fermentation of those Clostridium species in the batch cultures. The model, in general, was able to accurately describe the profile of glucose degradation as well as production of biomass, butyrate, acetate, ethanol, and hydrogen observed in the batch tests. In the glucose re-feeding experiments, the C. tyrobutyricum FYa102 and C. beijerinckii L9 isolates fermented additional glucose during re-feeding tests, producing a substantial amount of hydrogen. In contrast, C. butyricum ATCC19398 was unable to produce more hydrogen despite additional supply of glucose, presumably due to the metabolic shift from acetate/butyrate to lactate/ethanol production. (author)

  20. Modeling and simulation of hydrogen behavior in Zircaloy-4 fuel cladding

    Energy Technology Data Exchange (ETDEWEB)

    Jason D. Hales; Various

    2014-09-01

    As a result of corrosion during normal operation in nuclear reactors, hydrogen can enter the zirconium-alloy fuel cladding and precipitate as brittle hydride platelets, which can severely degrade the cladding ductility. Under a heterogeneous temperature distribution, hydrides tend to accumulate in the colder areas, creating local spots of degraded cladding that can favor crack initiation. Therefore, an estimation of the local hydride distribution is necessary to help predict the risk of cladding failure. The hydride distribution is governed by three competing phenomena. Hydrogen in solid solution diffuses under a concentration gradient due to Fick’s law and under a temperature gradient due to the Soret effect. Precipitation of the hydride platelets occurs once the hydrogen solubility limit is reached. A model of these phenomena was implemented in the 3D fuel performance code BISON in order to calculate the hydrogen distribution for arbitrary geometries, such as a nuclear fuel rod, and is now available for BISON users. Simulations have been performed on simple geometries to validate the model and its implementation. The simulations predict that before precipitation occurs, hydrogen tends to accumulate in the colder spots due to the Soret effect. Once the solubility limit is reached, hydrogen precipitates and forms a rim close to the outer edge of the cladding. The simulations also predict that the reactor shut down has little effect on already precipitated hydrides but causes the remaining hydrogen to precipitate homogeneously into hydrides.

  1. Modeling and simulation of hydrogen behavior in Zircaloy-4 fuel cladding

    Energy Technology Data Exchange (ETDEWEB)

    Courty, Olivier, E-mail: o.courty@gmail.com [Pennsylvania State University, 45 Bd Gouvion Saint Cyr, 75017 Paris (France); Motta, Arthur T., E-mail: atm2@psu.edu [Department of Mechanical and Nuclear Engineering, 227 Reber Building, Penn State University, University Park, PA 16802 (United States); Hales, Jason D., E-mail: jason.hales@inl.gov [Fuels Modeling and Simulation Department, Idaho National Laboratory (United States)

    2014-09-15

    As a result of corrosion during normal operation in nuclear reactors, hydrogen can enter the zirconium-alloy fuel cladding and precipitate as brittle hydride platelets, which can severely degrade the cladding ductility. Under a heterogeneous temperature distribution, hydrides tend to accumulate in the colder areas, creating local spots of degraded cladding that can favor crack initiation. Therefore, an estimation of the local hydride distribution is necessary to help predict the risk of cladding failure. The hydride distribution is governed by three competing phenomena. Hydrogen in solid solution diffuses under a concentration gradient due to Fick’s law and under a temperature gradient due to the Soret effect. Precipitation of the hydride platelets occurs once the hydrogen solubility limit is reached. A model of these phenomena was implemented in the 3D fuel performance code BISON in order to calculate the hydrogen distribution for arbitrary geometries, such as a nuclear fuel rod, and is now available for BISON users. Simulations have been performed on simple geometries to validate the model and its implementation. The simulations predict that before precipitation occurs, hydrogen tends to accumulate in the colder spots due to the Soret effect. Once the solubility limit is reached, hydrogen precipitates and forms a rim close to the outer edge of the cladding. The simulations also predict that the reactor shut down has little effect on already precipitated hydrides but causes the remaining hydrogen to precipitate homogeneously into hydrides.

  2. Modeling and simulation of hydrogen behavior in Zircaloy-4 fuel cladding

    Science.gov (United States)

    Courty, Olivier; Motta, Arthur T.; Hales, Jason D.

    2014-09-01

    As a result of corrosion during normal operation in nuclear reactors, hydrogen can enter the zirconium-alloy fuel cladding and precipitate as brittle hydride platelets, which can severely degrade the cladding ductility. Under a heterogeneous temperature distribution, hydrides tend to accumulate in the colder areas, creating local spots of degraded cladding that can favor crack initiation. Therefore, an estimation of the local hydride distribution is necessary to help predict the risk of cladding failure. The hydride distribution is governed by three competing phenomena. Hydrogen in solid solution diffuses under a concentration gradient due to Fick's law and under a temperature gradient due to the Soret effect. Precipitation of the hydride platelets occurs once the hydrogen solubility limit is reached. A model of these phenomena was implemented in the 3D fuel performance code BISON in order to calculate the hydrogen distribution for arbitrary geometries, such as a nuclear fuel rod, and is now available for BISON users. Simulations have been performed on simple geometries to validate the model and its implementation. The simulations predict that before precipitation occurs, hydrogen tends to accumulate in the colder spots due to the Soret effect. Once the solubility limit is reached, hydrogen precipitates and forms a rim close to the outer edge of the cladding. The simulations also predict that the reactor shut down has little effect on already precipitated hydrides but causes the remaining hydrogen to precipitate homogeneously into hydrides.

  3. Development and Validation of a Model for Hydrogen Reduction of JSC-1A

    Science.gov (United States)

    Hegde, U.; Balasubramaniam, R.; Gokoglu, S.

    2009-01-01

    Hydrogen reduction of lunar regolith has been proposed as a viable technology for oxygen production on the moon. Hydrogen reduces FeO present in the lunar regolith to form metallic iron and water. The water may be electrolyzed to recycle the hydrogen and produce oxygen. Depending upon the regolith composition, FeO may be bound to TiO2 as ilmenite or it may be dispersed in glassy substrates. Some testing of hydrogen reduction has been conducted with Apollo-returned lunar regolith samples. However, due to the restricted amount of lunar material available for testing, detailed understanding and modeling of the reduction process in regolith have not yet been developed. As a step in this direction, hydrogen reduction studies have been carried out in more detail with lunar regolith simulants such as JSC-1A by NASA and other organizations. While JSC-1A has some similarities with lunar regolith, it does not duplicate the wide variety of regolith types on the moon, for example, it contains almost no ilmenite. Nonetheless, it is a good starting point for developing an understanding of the hydrogen reduction process with regolith-like material. In this paper, a model utilizing a shrinking core formulation coupled with the reactor flow is described and validated against experimental data on hydrogen reduction of JSC-1A.

  4. The role of CFD combustion modeling in hydrogen safety management – V: Validation for slow deflagrations in homogeneous hydrogen-air experiments

    Energy Technology Data Exchange (ETDEWEB)

    Sathiah, Pratap [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands); Holler, Tadej, E-mail: tadej.holler@ijs.si [Jozef Stefan Institute (JSI), Jamova cesta 39, 1000 Ljubljana (Slovenia); Kljenak, Ivo [Jozef Stefan Institute (JSI), Jamova cesta 39, 1000 Ljubljana (Slovenia); Komen, Ed [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands)

    2016-12-15

    Highlights: • Validation of the modeling approach for hydrogen deflagration is presented. • Modeling approach is based on two combustion models implemented in ANSYS Fluent. • Experiments with various initial hydrogen concentrations were used for validation. • The effects of heat transfer mechanisms selection were also investigated. • The grid sensitivity analysis was performed as well. - Abstract: The control of hydrogen in the containment is an important safety issue following rapid oxidation of the uncovered reactor core during a severe accident in a Nuclear Power Plant (NPP), because dynamic pressure loads from eventual hydrogen combustion can be detrimental to the structural integrity of the reactor safety systems and the reactor containment. In the set of our previous papers, a CFD-based method to assess the consequence of fast combustion of uniform hydrogen-air mixtures was presented, followed by its validation for hydrogen-air mixtures with diluents and for non-uniform hydrogen-air mixtures. In the present paper, the extension of this model for the slow deflagration regime is presented and validated using the hydrogen deflagration experiments performed in the medium-scale experimental facility THAI. The proposed method is implemented in the CFD software ANSYS Fluent using user defined functions. The paper describes the combustion model and the main results of code validation. It addresses questions regarding turbulence model selection, effect of heat transfer mechanisms, and grid sensitivity, as well as provides insights into the importance of combustion model choice for the slow deflagration regime of hydrogen combustion in medium-scale and large-scale experimental vessels mimicking the NPP containment.

  5. An S-N2-model for proton transfer in hydrogen-bonded systems

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2004-01-01

    A new mechanism of proton transfer in donor-acceptor complexes with long hydrogen bonds is suggested. The transition is regarded as totally adiabatic. Two closest water molecules that move synchronously by hindered translation to and from the reaction complex are crucial. The water molecules induce...... a shift of the proton from the donor to the acceptor with simultaneous breaking/formation of hydrogen bonds between these molecules and the proton donor and acceptor. Expressions for the activation barrier and kinetic hydrogen isotope effect are derived. The general scheme is illustrated with the use...... of model molecular potentials, and with reference to the excess proton conductivity in aqueous solution....

  6. Modeling of an Integrated Renewable Energy System (IRES) with hydrogen storage

    Science.gov (United States)

    Shenoy, Navin Kodange

    2010-12-01

    Scope and Method of Study. The purpose of the study was to consider the integration of hydrogen storage technology as means of energy storage with renewable sources of energy. Hydrogen storage technology consists of an alkaline electrolyzer, gas storage tank and a fuel cell. The Integrated Renewable Energy System (IRES) under consideration includes wind energy, solar energy from photovoltaics, solar thermal energy and biomass energy in the form of biogas. Energy needs are categorized depending on the type and quality of the energy requirements. After meeting all the energy needs, any excess energy available from wind and PVs is converted into hydrogen using an electrolyzer for later use in a fuel cell. Similarly, when renewable energy generation is not able to supply the actual load demand, the stored hydrogen is utilized through fuel cell to fulfill load demand. Analysis of how IRES operates in order to satisfy different types of energy needs is discussed. Findings and Conclusions. All simulations are performed using MATLAB software. Hydrogen storage technology consisting of an electrolyzer, gas storage tank and a fuel cell is incorporated in the IRES design process for a hypothetical remote community. Results show that whenever renewable energy generated is greater than the electrical demand, excess energy is stored in the form of hydrogen and in case of energy shortfall, the stored hydrogen is utilized through the fuel cell to supply to excess power demand. The overall operation of IRES is enhanced as a result of energy storage in the form of hydrogen. Hydrogen has immense potential to be the energy carrier of the future because of its clean character and the model of hydrogen storage discussed here can form an integral part of IRES for remote area applications.

  7. The mathematical model of the stripping voltammetry hydrogen evolution/dissolution process on Pd layer

    Energy Technology Data Exchange (ETDEWEB)

    Skital, Piotr M. [Faculty of Chemistry, Rzeszow University of Technology, Wincentego Pola Str. 2, 35-959 Rzeszow (Poland); Sanecki, Przemyslaw T., E-mail: psanecki@prz.rzeszow.p [Faculty of Chemistry, Rzeszow University of Technology, Wincentego Pola Str. 2, 35-959 Rzeszow (Poland); Kaczmarski, Krzysztof [Faculty of Chemistry, Rzeszow University of Technology, Wincentego Pola Str. 2, 35-959 Rzeszow (Poland)

    2010-08-01

    The advanced two-plate mathematical model of electrochemical hydrogen evolution/dissolution process has been presented and discussed. The model, with Langmuir adsorption equation, has been experimentally verified by the use of the glassy carbon/Pd layer electrode system at different scan rates. The two cathodic-anodic stages of hydrogen evolution/dissolution process in 0.1 M and 0.001 M HCl solutions have been interpreted and discussed. The thickness of the layer and the way of deposition were also investigated. The fundamental kinetic problem of a change of electrode properties during electrode process as an effect of the elementary hydrogen presence in the solid electrode is presented and interpreted. The isopotential point phenomenon, an electrochemical analog of isosbestic point in absorption spectroscopy, was unexpectedly discovered as experimental effect of hydrogen adsorption and {alpha} variability.

  8. Modeling Pressure-Ionization of Hydrogen in the Context of Astrophysics

    CERN Document Server

    Saumon, D S; Wagner, D J; Xie, X

    1999-01-01

    The recent development of techniques for laser-driven shock compression of hydrogen has opened the door to the experimental determination of its behavior under conditions characteristic of stellar and planetary interiors. The new data probe the equation of state (EOS) of dense hydrogen in the complex regime of pressure ionization. The structure and evolution of dense astrophysical bodies depend on whether the pressure ionization of hydrogen occurs continuously or through a ``plasma phase transition'' (PPT) between a molecular state and a plasma state. For the first time, the new experiments constrain predictions for the PPT. We show here that the EOS model developed by Saumon and Chabrier can successfully account for the data, and we propose an experiment that should provide a definitive test of the predicted PPT of hydrogen. The usefulness of the chemical picture for computing astrophysical EOS and in modeling pressure ionization is discussed.

  9. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    CERN Document Server

    Lorente, M

    2001-01-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  10. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    Science.gov (United States)

    Lorente, Miguel

    2001-07-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  11. Continuous vs. discrete models for the quantum harmonic oscillator and the hydrogen atom

    OpenAIRE

    Lorente, M.

    2004-01-01

    The Kravchuk and Meixner polynomials of discrete variable are introduced for the discrete models of the harmonic oscillator and hydrogen atom. Starting from Rodrigues formula we construct raising and lowering operators, commutation and anticommutation relations. The physical properties of discrete models are figured out through the equivalence with the continuous models obtained by limit process.

  12. Experimental studies and modeling of processes of hydrogen isotopes interaction with beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Tazhibaeva, I.L.; Chikhray, Y.V.; Romanenko, O.G.; Klepikov, A.Kh.; Shestakov, V.P.; Kulsartov, T.V. [Science Research Inst. of Experimental and Theoretical Physics of Kazakh State Univ., Almaty (Kazakhstan); Kenzhin, E.A.

    1998-01-01

    The objective of this work was to clarify the surface beryllium oxide influence on hydrogen-beryllium interaction characteristics. Analysis of experimental data and modeling of processes of hydrogen isotopes accumulation, diffusion and release from neutron irradiated beryllium was used to achieve this purpose as well as the investigations of the changes of beryllium surface element composition being treated by H{sup +} and Ar{sup +} plasma glowing discharge. (author)

  13. Mathematical Modelling of the Process of Tungsten Fluorides Reduction by Hydrogen

    OpenAIRE

    Brendakov Roman; Shvab Alexander; Brendakov Vladimir

    2016-01-01

    The process of tungsten fluorides reduction by hydrogen is a component part of Fluoride technology of tungsten conversion. Nowadays the researchers are definitely interested in studying this process. It is connected with common use of metal tungsten products in different sectors of the economy, which is the result of unique qualities of this metal. With the help of physical and mathematical modelling of the process of tungsten hexafluoride reduction by hydrogen, it becomes possible to create ...

  14. Implementation for Model of Adsoptive Hydrogen Storage Using UDF in Fluent

    Science.gov (United States)

    Ye, Feng; Xiao, Jinsheng; Hu, Binxiang; Benard, Pierre; Chahine, Richard

    This paper builds an axisymmetrical geometry model and simulates the charging, domancy, discharging and domancy processes of hydrogen storage tank based on activated carbon bed in a steel container at room temperature (302K) and medium storage pressure (10 MPa). The CFD model is based on the mass, momentum and energy conservation equations of the hydrogen storage system formed of gaseous and adsorbed hydrogen, activated carbon bed and steel tank wall. The adsorption model is based on Dubinin-Astakov adsorption isotherms. The simulation is implemented using a finite volume method through the computational fluid dynamics commercial software Fluent. User defined functions (UDFs) hooked in Fluent software are given to set the boundary conditions or modify the mass and energy conservation equations.The simulating results have good agreement with experimental results. Results show that the temperature of central region is higher than that near the wall during the charging process,while the temperature of central region is lower than that near the wall during the discharging process.The amount of adsorbed hydrogen is greater than that of the compressed gaseous hydrogen. Hydrogen storage by adsorption on high surface area activated carbon has obvious advantages.

  15. Modeling of Stark–Zeeman Lines in Magnetized Hydrogen Plasmas

    Indian Academy of Sciences (India)

    J. Rosato; H. Bufferand; H. Capes; M. Koubiti; L. Godbert-Mouret; Y. Marandet; R. Stamm

    2015-12-01

    The action of electric and magnetic fields on atomic species results in a perturbation of the energy level structure, which alters the shape of spectral lines. In this work, we present the Zeeman–Stark line shape simulation method and perform new calculations of hydrogen Lyman and Balmer lines, in the framework of magnetic fusion research. The role of the Zeeman effect, fine structure and the plasma's non-homogeneity along the line-of-sight are investigated. Under specific conditions, our results are applicable to DA white dwarf atmospheres.

  16. Classical-field model of the hydrogen atom

    Science.gov (United States)

    Rashkovskiy, Sergey A.

    2017-02-01

    It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics if instead of considering the electron to be a particle, we consider an electrically charged classical wave field—an "electron wave"—which is held by the electrostatic field of the proton. It is shown that quantum mechanics must be considered not as a theory of particles but as a classical field theory in the spirit of classical electrodynamics. In this case, we are not faced with difficulties in interpreting the results of the theory. In the framework of classical electrodynamics, all of the well-known regularities of the spontaneous emission of the hydrogen atom are obtained, which is usually derived in the framework of quantum electrodynamics. It is shown that there are no discrete states and discrete energy levels of the atom: the energy of the atom and its states change continuously. An explanation of the conventional corpuscular-statistical interpretation of atomic phenomena is given. It is shown that this explanation is only a misinterpretation of continuous deterministic processes. In the framework of classical electrodynamics, the nonlinear Schrödinger equation is obtained, which accounts for the inverse action of self-electromagnetic radiation of the electron wave and completely describes the spontaneous emissions of an atom.

  17. Modeling of hydrogen evolution reaction on the surface of GaInP2

    Science.gov (United States)

    Choi, Woon Ih; Wood, Brandon; Schwegler, Eric; Ogitsu, Tadashi

    2012-02-01

    GaInP2 is promising candidate material for hydrogen production using sunlight. It reduces solvated proton into hydrogen molecule using light-induced excited electrons in the photoelectrochemical cell. However, it is challenging to model hydrogen evolution reaction (HER) using first-principles molecular dynamics. Instead, we use Anderson-Newns model and generalized solvent coordinate in Marcus-Hush theory to describe adiabatic free energy surface of HER. Model parameters are fitted from the DFT calculations. We model Volmer-Heyrovsky reaction path on the surfaces of CuPt phase of GaInP2. We also discuss effects of surface oxide and catalyst atoms that exist on top of bare surfaces in experimental circumstances.

  18. Sensitivity Analysis of Fatigue Crack Growth Model for API Steels in Gaseous Hydrogen

    Science.gov (United States)

    Amaro, Robert L; Rustagi, Neha; Drexler, Elizabeth S; Slifka, Andrew J

    2014-01-01

    A model to predict fatigue crack growth of API pipeline steels in high pressure gaseous hydrogen has been developed and is presented elsewhere. The model currently has several parameters that must be calibrated for each pipeline steel of interest. This work provides a sensitivity analysis of the model parameters in order to provide (a) insight to the underlying mathematical and mechanistic aspects of the model, and (b) guidance for model calibration of other API steels. PMID:26601024

  19. Sensitivity Analysis of Fatigue Crack Growth Model for API Steels in Gaseous Hydrogen.

    Science.gov (United States)

    Amaro, Robert L; Rustagi, Neha; Drexler, Elizabeth S; Slifka, Andrew J

    2014-01-01

    A model to predict fatigue crack growth of API pipeline steels in high pressure gaseous hydrogen has been developed and is presented elsewhere. The model currently has several parameters that must be calibrated for each pipeline steel of interest. This work provides a sensitivity analysis of the model parameters in order to provide (a) insight to the underlying mathematical and mechanistic aspects of the model, and (b) guidance for model calibration of other API steels.

  20. Modeling of hydrogen effect on the superelastic behavior of Ni-Ti shape memory alloy wires

    Science.gov (United States)

    Lachiguer, Amani; Bouby, Céline; Gamaoun, Fehmi; Bouraoui, Tarak; Ben Zineb, Tarak

    2016-11-01

    Superelastic NiTi wires are widely used in orthodontic treatments, but sometimes fracture can be observed after few months of use in buccal cavity and attributed to the degradation of NiTi mechanical properties due to hydrogen absorption. In this paper, a modeling approach is proposed in order to describe the effect of hydrogen diffusion on the transformation properties of NiTi SMAs. In order to experimentally predict such effects, cathodic hydrogen charging was performed at a current density of 10 A/{m}2 for 6h, 24h, 48h and 72h in 0.9% NaCl aqueous solution at room temperature. Tensile tests were carried out shortly after hydrogen charging. The obtained stress-strain curves showed an increase of yield transformation stresses for forward and reverse martensitic transformations and a decrease of maximum transformation strain. Using Fick’s second law, the transformation temperatures variation can be expressed as a function of the mean concentration of absorbed hydrogen and then taked into account in the SMA constitutive model developed by Chemisky et al (2011). The numerical results are compared to the experimental ones to calibrate the proposed method. Simulations showed that hydrogen diffusion induces a shifting of transfomation temperatures, a decreasing of maximum transformation strain and an increasing of yield transfomation stresses.

  1. Development of a hydrogen diffusion gothic model of MARK III-containment

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Zhen-Yu [National Tsing Hua Univ., Dept. of Engineering and System Science, Hsinchu, Taiwan (China); Huang, Yu-Kai; Pei, Bau-Shei [National Tsing Hua Univ., Inst. of Nuclear Engineering Science, Hsinchu, Taiwan (China); Hsu, Wen-Sheng [National Tsing Hua Univ., Nuclear Science and Technology Development Center, Hsinchu, Taiwan (China); Chen, Yen-Shu [Institute of Nuclear Energy Research, Nuclear Engineering Div., Taiyuan County, Taiwan (China)

    2015-07-15

    The accident that occurred at the Fukushima Daiichi Nuclear Power Plant is a reminder of the danger of hydrogen explosion within a reactor building. Sufficiently high hydrogen concentration may cause an explosion that could damage the structure, resulting in the release of radioisotopes into the environment. In the first part of this study, a gas diffusion experiment was performed, in which helium was used as the working fluid. An analytical model was also developed using the GOTHIC code and the model predictions of the helium distribution were found to be in good agreement with the experimentally measured data. In the second part of the study, a model of the Mark III containment of the Kuosheng Plant in Taiwan was developed, and was applied to a long-term station blackout (SBO) accident similar to that of the Fukushima plant. The hydrogen generation was calculated using the Modular Accident Analysis Program and was used as the boundary condition for the GOTHIC containment model. The simulation results revealed that the hydrogen concentration at the first floor of the wetwell in the containment reached 4 % 9.7 h after the accident. This indicated the possibility of dangerous conditions inside the containment. Although active hydrogen ignitors are already installed in the Kuosheng plant, the findings of this study indicate that it may be necessary to add passive recombiners to prolong an SBO event.

  2. Oxygen and hydrogen isotope ratios in tree rings: how well do models predict observed values?

    CSIR Research Space (South Africa)

    Waterhouse, JS

    2002-07-30

    Full Text Available the trunk, it is proficient to model the observed annual values of oxygen isotope ratios of alpha-cellulose to a significant level (r = 0.77, P < 0.01). When the same model is applied to hydrogen isotope ratios, results are found, and predictions can be made...

  3. Modeling of fermentative hydrogen production from sweet sorghum extract based on modified ADM1

    DEFF Research Database (Denmark)

    Antonopoulou, Georgia; Gavala, Hariklia N.; Skiadas, Ioannis

    2012-01-01

    The Anaerobic digestion model 1 (ADM1) framework can be used to predict fermentative hydrogen production, since the latter is directly related to the acidogenic stage of the anaerobic digestion process. In this study, the ADM1 model framework was used to simulate and predict the process...... used for kinetic parameter validation. Since the ADM1 does not account for metabolic products such as lactic acid and ethanol that are crucial during the fermentative hydrogen production process, the structure of the model was modified to include lactate and ethanol among the metabolites and to improve...... of fermentative hydrogen production from the extractable sugars of sweet sorghum biomass. Kinetic parameters for sugars’ consumption and yield coefficients of acetic, propionic and butyric acid production were estimated using the experimental data obtained from the steady states of a CSTR. Batch experiments were...

  4. Study of degenerate parabolic system modeling the hydrogen displacement in a nuclear waste repository

    CERN Document Server

    Caro, Florian; Saad, Mazen

    2012-01-01

    Our goal is the mathematical analysis of a two phase (liquid and gas) two components (water and hydrogen) system modeling the hydrogen displacement in a storage site for radioactive waste. We suppose that the water is only in the liquid phase and is incompressible. The hydrogen in the gas phase is supposed compressible and could be dissolved into the water with the Henry's law. The flow is described by the conservation of the mass of each components. The model is treated without simplified assumptions on the gas density. This model is degenerated due to vanishing terms. We establish an existence result for the nonlinear degenerate parabolic system based on new energy estimate on pressures.

  5. Study of degenerate parabolic system modeling the hydrogen displacement in a nuclear waste repository

    KAUST Repository

    Caro, Florian

    2013-09-01

    Our goal is the mathematical analysis of a two phase (liquid and gas) two components (water and hydrogen) system modeling the hydrogen displacement in a storage site for radioactive waste. We suppose that the water is only in the liquid phase and is incompressible. The hydrogen in the gas phase is supposed compressible and could be dissolved into the water with the Henry law. The flow is described by the conservation of the mass of each components. The model is treated without simplified assumptions on the gas density. This model is degenerated due to vanishing terms. We establish an existence result for the nonlinear degenerate parabolic system based on new energy estimate on pressures.

  6. Modelling of the hydrogen effects on the morphogenesis of hydrogenated silicon nano-structures in a plasma reactor; Modelisation des effets de l'hydrogene sur la morphogenese des nanostructures de silicium hydrogene dans un reacteur plasma

    Energy Technology Data Exchange (ETDEWEB)

    Brulin, Q

    2006-01-15

    This work pursues the goal of understanding mechanisms related to the morphogenesis of hydrogenated silicon nano-structures in a plasma reactor through modeling techniques. Current technologies are first reviewed with an aim to understand the purpose behind their development. Then follows a summary of the possible studies which are useful in this particular context. The various techniques which make it possible to simulate the trajectories of atoms by molecular dynamics are discussed. The quantum methods of calculation of the interaction potential between chemical species are then developed, reaching the conclusion that only semi-empirical quantum methods are sufficiently fast to be able to implement an algorithm of quantum molecular dynamics on a reasonable timescale. From the tools introduced, a reflection on the nature of molecular metastable energetic states is presented for the theoretical case of the self-organized growth of a linear chain of atoms. This model - which consists of propagating the growth of a chain by the successive addition of the atom which least increases the electronic energy of the chain - shows that the Fermi level is a parameter essential to self organization during growth. This model also shows that the structure formed is not necessarily a total minimum energy structure. From all these numerical tools, the molecular growth of clusters can be simulated by using parameters from magnetohydrodynamic calculation results of plasma reactor modeling (concentrations of the species, interval between chemical reactions, energy of impact of the reagents...). The formation of silicon-hydrogen clusters is thus simulated by the successive capture of silane molecules. The structures formed in simulation at the operating temperatures of the plasma reactor predict the formation of spherical clusters constituting an amorphous silicon core covered by hydrogen. These structures are thus not in a state of minimum energy, contrary to certain experimental

  7. Nuclear Reactor/Hydrogen Process Interface Including the HyPEP Model

    Energy Technology Data Exchange (ETDEWEB)

    Steven R. Sherman

    2007-05-01

    The Nuclear Reactor/Hydrogen Plant interface is the intermediate heat transport loop that will connect a very high temperature gas-cooled nuclear reactor (VHTR) to a thermochemical, high-temperature electrolysis, or hybrid hydrogen production plant. A prototype plant called the Next Generation Nuclear Plant (NGNP) is planned for construction and operation at the Idaho National Laboratory in the 2018-2021 timeframe, and will involve a VHTR, a high-temperature interface, and a hydrogen production plant. The interface is responsible for transporting high-temperature thermal energy from the nuclear reactor to the hydrogen production plant while protecting the nuclear plant from operational disturbances at the hydrogen plant. Development of the interface is occurring under the DOE Nuclear Hydrogen Initiative (NHI) and involves the study, design, and development of high-temperature heat exchangers, heat transport systems, materials, safety, and integrated system models. Research and development work on the system interface began in 2004 and is expected to continue at least until the start of construction of an engineering-scale demonstration plant.

  8. Commentary on the Liquid Metallic Hydrogen Model of the Sun III. Insight into Solar Lithium Abundances

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-04-01

    Full Text Available The apparent depletion of lithium represents one of the grea test challenges to modern gaseous solar models. As a result, lithium has been hypothes ized to undergo nuclear burning deep within the Sun. Conversely, extremely low lith ium abundances can be easily accounted for within the liquid metallic hydrogen mo del, as lithium has been hypothesized to greatly stabilize the formation of metalli c hydrogen (E. Zurek et al. A little bit of lithium does a lot for hydrogen. Proc. Nat. Acad. Sci. USA , 2009, v. 106, no. 42, 17640–17643. Hence, the abundances of lithium on th e solar surface can be explained, not by requiring the nuclear burning of this elem ent, but rather, by suggesting that the Sun is retaining lithium within the solar body in ord er to help stabilize its liquid metallic hydrogen lattice. Unlike lithium, many of t he other elements synthesized within the Sun should experience powerful lattice exclusio nary forces as they are driven out of the intercalate regions between the layered liquid me tallic hydrogen hexagonal planes (Robitaille J.C. and Robitaille P.M. Liquid Metalli c Hydrogen III. Intercalation and Lattice Exclusion Versus Gravitational Settling and Th eir Consequences Relative to Internal Structure, Surface Activity, and Solar Winds in the Sun. Progr. Phys ., 2013, v. 2, in press. As for lithium, its stabilizing role within t he solar interior helps to account for the lack of this element on the surface of the Sun.

  9. Modeling of nucleation and evolution of hydrogen-induced platelets in silicon crystals

    Energy Technology Data Exchange (ETDEWEB)

    Velichko, Oleg; Shaman, Yury [Belarusian State University of Informatics and Radioelectronics, Minsk (Belarus); Fedotov, Alexander [Belarusian State University, Minsk (Belarus)

    2009-08-15

    A model for nucleation and evolution of hydrogen induced platelets (HIPs) in silicon crystals during plasma treatment is proposed and analyzed. The derived equations allow one to trace the evolution of the concentration distribution for platelets depending on their size and to calculate the total concentration of hydrogen trapped by HIPs. The results of numerical simulation agree well with the available experimental data confirming the validity of the assumptions made to develop the model. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Modeling the reaction kinetics of a hydrogen generator onboard a fuel cell -- Electric hybrid motorcycle

    Science.gov (United States)

    Ganesh, Karthik

    Owing to the perceived decline of the fossil fuel reserves in the world and environmental issues like pollution, conventional fuels may be replaced by cleaner alternative fuels. The potential of hydrogen as a fuel in vehicular applications is being explored. Hydrogen as an energy carrier potentially finds applications in internal combustion engines and fuel cells because it is considered a clean fuel and has high specific energy. However, at 6 to 8 per kilogram, not only is hydrogen produced from conventional methods like steam reforming expensive, but also there are storage and handling issues, safety concerns and lack of hydrogen refilling stations across the country. The purpose of this research is to suggest a cheap and viable system that generates hydrogen on demand through a chemical reaction between an aluminum-water slurry and an aqueous sodium hydroxide solution to power a 2 kW fuel cell on a fuel cell hybrid motorcycle. This reaction is essentially an aluminum-water reaction where sodium hydroxide acts as a reaction promoter or catalyst. The Horizon 2000 fuel cell used for this purpose has a maximum hydrogen intake rate of 28 lpm. The study focuses on studying the exothermic reaction between the reactants and proposes a rate law that best describes the rate of generation of hydrogen in connection to the surface area of aluminum available for the certain reaction and the concentration of the sodium hydroxide solution. Further, the proposed rate law is used in the simulation model of the chemical reactor onboard the hybrid motorcycle to determine the hydrogen flow rate to the fuel cell with time. Based on the simulated rate of production of hydrogen from the chemical system, its feasibility of use on different drive cycles is analyzed. The rate of production of hydrogen with a higher concentration of sodium hydroxide and smaller aluminum powder size was found to enable the installation of the chemical reactor on urban cycles with frequent stops and starts

  11. Development and Validation of a Slurry Model for Chemical Hydrogen Storage in Fuel Cell Applications

    Energy Technology Data Exchange (ETDEWEB)

    Brooks, Kriston P.; Pires, Richard P.; Simmons, Kevin L.

    2014-07-25

    The US Department of Energy's (DOE) Hydrogen Storage Engineering Center of Excellence (HSECoE) is developing models for hydrogen storage systems for fuel cell-based light duty vehicle applications for a variety of promising materials. These transient models simulate the performance of the storage system for comparison to the DOE’s Technical Targets and a set of four drive cycles. The purpose of this research is to describe the models developed for slurry-based chemical hydrogen storage materials. The storage systems of both a representative exothermic system based on ammonia borane and endothermic system based on alane were developed and modeled in Simulink®. Once complete the reactor and radiator components of the model were validated with experimental data. The model was then run using a highway cycle, an aggressive cycle, cold-start cycle and hot drive cycle. The system design was adjusted to meet these drive cycles. A sensitivity analysis was then performed to identify the range of material properties where these DOE targets and drive cycles could be met. Materials with a heat of reaction greater than 11 kJ/mol H2 generated and a slurry hydrogen capacity of greater than 11.4% will meet the on-board efficiency and gravimetric capacity targets, respectively.

  12. Development and validation of a slurry model for chemical hydrogen storage in fuel cell vehicle applications

    Science.gov (United States)

    Brooks, Kriston P.; Pires, Richard P.; Simmons, Kevin L.

    2014-12-01

    The U.S. Department of Energy's (DOE) Hydrogen Storage Engineering Center of Excellence (HSECoE) is developing models for hydrogen storage systems for fuel cell-based light duty vehicle applications for a variety of promising materials. These transient models simulate the performance of the storage system for comparison to the DOE's Technical Targets and a set of four drive cycles. PNNL developed models to simulate the performance and suitability of slurry-based chemical hydrogen storage materials. The storage systems of both a representative exothermic system based on ammonia borane and an endothermic system based on alane were developed and modeled in Simulink®. Once complete, the reactor and radiator components of the model were validated with experimental data. The system design parameters were adjusted to allow the model to successfully meet a highway cycle, an aggressive cycle, a cold-start cycle, and a hot drive cycle. Finally, a sensitivity analysis was performed to identify the range of material properties where these DOE targets and drive cycles could be met. Materials with a heat of reaction >11 kJ mol-1 H2 generated and a slurry hydrogen capacity of >11.4% will meet the on-board efficiency and gravimetric capacity targets, respectively.

  13. Therapeutic effects of hydrogen saturated saline on rat diabetic model and insulin resistant model via reduction of oxidative stress

    Institute of Scientific and Technical Information of China (English)

    WANG Qi-jin; ZHA Xiao-juan; KANG Zhi-min; XU Mao-jin; HUANG Qin; ZOU Da-jin

    2012-01-01

    Background Molecular hydrogen,as a novel antioxidant,has been proven effective in treating many diseases.This study aimed to evaluate the therapeutic effects of hydrogen saturated saline in treatment of a rat model of diabetes mellitus and a rat model of insulin resistant.Methods A rat diabetes mellitus model was established by feeding a high fat/high carbohydrate diet followed by injection of a small dose of streptozotocin,and an insulin resistant model was induced with a high glucose and high fat diet.Hydrogen saturated saline was administered to rats with both models conditions on a daily basis for eight weeks.A pioglitazone-treated group and normal saline-treated group served as positive and negative controls.The general condition,body weight,blood glucose,blood lipids,and serum insulin levels of rats were examined at the 8th week after treatment.The oxidative stress indices,including serum superoxide dismutase (SOD),glutathione (GSH) and malondialdehyde (MDA) were also evaluated after eight weeks of treatment using the commercial kits.Results Hydrogen saturated saline showed great efficiency in improving the insulin sensitivity and lowering blood glucose and lipids.Meanwhile,the therapeutic effects of hydrogen saturated saline were superior to those of pioglitazone.Hydrogen saturated saline markedly attenuated the MDA level and elevated the levels of antioxidants SOD and GSH.Conclusion Hydrogen saturated saline may improve the insulin resistance and alleviate the symptoms of diabetes mellitus by reducing the oxidative stress and enhancing the anti-oxidant system.

  14. Mathematical modelling and optimization of hydrogen continuous production in a fixed bed bioreactor

    Energy Technology Data Exchange (ETDEWEB)

    Palazzi, E.; Perego, P.; Fabiano, B. [University of Genoa, Genova (Italy). Chemical and Process Engineering Department ' G.B. Bonino'

    2002-09-01

    The purpose of this paper is to investigate, both theoretically and experimentally, hydrogen production from agro-industrial by-products using a continuous bioreactor packed with a mixture of spongy and glass beads and inoculated with Enterobacter aerogenes. Replicated series of experimental runs were performed to study the effects of residence time on hydrogen evolution rate and to characterize the critical conditions for the wash out, as a function of the inlet glucose concentration and of the fluid superficial velocity. A further series of experimental runs was focused on the effects of both residence time and inlet glucose concentration over hydrogen productivity. A kinetic model of the process was developed and showed good agreement with experimental data, thus representing a potential tool to design a large-scale fermenter. In fact, the model was applied to the optimal design of a bioreactor suitable of feeding a phosphoric acid fuel cell of a target power. (author)

  15. Computational modeling of the mechanism of hydrogen embrittlement (HE) and stress corrosion cracking (SCC) in metals

    Science.gov (United States)

    Cendales, E. D.; Orjuela, F. A.; Chamarraví, O.

    2016-02-01

    In this article theoretical models and some existing data sets were examined in order to model the two main causes (hydrogen embrittlement and corrosion-cracking under stress) of the called environmentally assisted cracking phenomenon (EAC). Additionally, a computer simulation of flat metal plate subject to mechanical stress and cracking due both to hydrogen embrittlement and corrosion was developed. The computational simulation was oriented to evaluate the effect on the stress-strain behavior, elongation percent and the crack growth rate of AISI SAE 1040 steel due to three corrosive enviroments (H2 @ 0.06MPa; HCl, pH=1.0; HCl, pH=2.5). From the computer simulation we conclude that cracking due to internal corrosion of the material near to the crack tip limits affects more the residual strength of the flat plate than hydrogen embrittlement and generates a failure condition almost imminent of the mechanical structural element.

  16. Investigation of Highly Designable Dented Structures in HP Model with Hydrogen Bond Energy

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wei; HUANG Shengyou; YU Tao; ZOU Xianwu

    2007-01-01

    Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar (HP) model the most designable structures are full compactly folded. To investigate the designability of the dented structures, we introduce the hydrogen bond energy in the secondary structures by using the secondary-structure-favored HP model proposed by Ou-yang etc. The result shows that the average designability increases with the strength of the hydrogen bond. The designabilities of the structures with same dented shape increase exponentially with the number of secondary structure sites. The dented structures can have the highest designabilities for a certain value of hydrogen bond energy density.

  17. Al13H-: Hydrogen atom site selectivity and the shell model

    Science.gov (United States)

    Grubisic, A.; Li, X.; Stokes, S. T.; Vetter, K.; Ganteför, G. F.; Bowen, K. H.; Jena, P.; Kiran, B.; Burgert, R.; Schnöckel, H.

    2009-09-01

    Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H-. Photoelectron spectra revealed that Al13H- has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.

  18. Energetics of Hydrogen Segregation to α-Fe Grain Boundaries for Modeling Stress Corrosion Cracking

    Science.gov (United States)

    Rajagopalan, M.; Adlakha, I.; Tschopp, M. A.; Solanki, K. N.

    2017-08-01

    The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1-2 H atoms at various interstitial sites around the , , , and symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

  19. Modelling of a passive autocatalytic hydrogen recombiner – a parametric study

    Directory of Open Access Journals (Sweden)

    Rożeń Antoni

    2015-03-01

    Full Text Available Operation of a passive autocatalytic hydrogen recombiner (PAR has been investigated by means of computational fluid dynamics methods (CFD. The recombiner is a self-active and self-adaptive device used to remove hydrogen from safety containments of light water nuclear reactors (LWR by means of a highly exothermic reaction with oxygen at the surface of a platinum or palladium catalyst. Different turbulence models (k-ω, k-ɛ, intermittency, RSM were applied in numerical simulations of: gas flow, heat and mass transport and chemical surface reactions occurring in PAR. Turbulence was found to improve mixing and mass transfer and increase hydrogen recombination rate for high gas flow rates. At low gas flow rates, simulation results converged to those obtained for the limiting case of laminar flow. The large eddy simulation technique (LES was used to select the best RANS (Reynolds average stress model. Comparison of simulation results obtained for two- and three-dimensional computational grids showed that heat and mass transfer occurring in PAR were virtually two-dimensional processes. The effect of hydrogen thermal diffusion was also discussed in the context of possible hydrogen ignition inside the recombiner.

  20. Model for energy conversion in renewable energy system with hydrogen storage

    Science.gov (United States)

    Kélouwani, S.; Agbossou, K.; Chahine, R.

    A dynamic model for a stand-alone renewable energy system with hydrogen storage (RESHS) is developed. In this system, surplus energy available from a photovoltaic array and a wind turbine generator is stored in the form of hydrogen, produced via an electrolyzer. When the energy production from the wind turbine and the photovoltaic array is not enough to meet the load demand, the stored hydrogen can then be converted by a fuel cell to produce electricity. In this system, batteries are used as energy buffers or for short time storage. To study the behavior of such a system, a complete model is developed by integrating individual sub-models of the fuel cell, the electrolyzer, the power conditioning units, the hydrogen storage system, and the batteries (used as an energy buffer). The sub-models are valid for transient and steady state analysis as a function of voltage, current, and temperature. A comparison between experimental measurements and simulation results is given. The model is useful for building effective algorithms for the management, control and optimization of stand-alone RESHSs.

  1. Dynamic optimization and robust explicit model predictive control of hydrogen storage tank

    KAUST Repository

    Panos, C.

    2010-09-01

    We present a general framework for the optimal design and control of a metal-hydride bed under hydrogen desorption operation. The framework features: (i) a detailed two-dimension dynamic process model, (ii) a design and operational dynamic optimization step, and (iii) an explicit/multi-parametric model predictive controller design step. For the controller design, a reduced order approximate model is obtained, based on which nominal and robust multi-parametric controllers are designed. © 2010 Elsevier Ltd.

  2. The role of CFD combustion modelling in hydrogen safety management – VI: Validation for slow deflagration in homogeneous hydrogen-air-steam experiments

    Energy Technology Data Exchange (ETDEWEB)

    Cutrono Rakhimov, A., E-mail: cutrono@nrg.eu [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands); Visser, D.C., E-mail: visser@nrg.eu [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands); Holler, T., E-mail: tadej.holler@ijs.si [Jožef Stefan Institute (JSI), Jamova cesta 39, 1000 Ljubljana (Slovenia); Komen, E.M.J., E-mail: komen@nrg.eu [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands)

    2017-01-15

    Highlights: • Deflagration of hydrogen-air-steam homogeneous mixtures is modeled in a medium-scale containment. • Adaptive mesh refinement is applied on flame front positions. • Steam effect influence on combustion modeling capabilities is investigated. • Mean pressure rise is predicted with 18% under-prediction when steam is involved. • Peak pressure is evaluated with 5% accuracy when steam is involved. - Abstract: Large quantities of hydrogen can be generated during a severe accident in a water-cooled nuclear reactor. When released in the containment, the hydrogen can create a potential deflagration risk. The dynamic pressure loads resulting from hydrogen combustion can be detrimental to the structural integrity of the reactor. Therefore, accurate prediction of these pressure loads is an important safety issue. In previous papers, we validated a Computational Fluid Dynamics (CFD) based method to determine the pressure loads from a fast deflagration. The combustion model applied in the CFD method is based on the Turbulent Flame Speed Closure (TFC). In our last paper, we presented the extension of this combustion model, Extended Turbulent Flame Speed Closure (ETFC), and its validation against hydrogen deflagration experiments in the slow deflagration regime. During a severe accident, cooling water will enter the containment as steam. Therefore, the effect of steam on hydrogen deflagration is important to capture in a CFD model. The primary objectives of the present paper are to further validate the TFC and ETFC combustion models, and investigate their capability to predict the effect of steam. The peak pressures, the trends of the flame velocity, and the pressure rise with an increase in the initial steam dilution are captured reasonably well by both combustion models. In addition, the ETFC model appeared to be more robust to mesh resolution changes. The mean pressure rise is evaluated with 18% under-prediction and the peak pressure is evaluated with 5

  3. Geochemical modelling of hydrogen gas migration in an unsaturated bentonite buffer

    NARCIS (Netherlands)

    Sedighi, M.; Thomas, H.R.; Al Masum, S.; Vardon, P.J.; Nicholson, D.; Chen, Q.

    2014-01-01

    This paper presents an investigation of the transport and fate of hydrogen gas through compacted bentonite buffer. Various geochemical reactions that may occur in the multiphase and multicomponent system of the unsaturated bentonite buffer are considered. A reactive gas transport model, developed

  4. Geochemical modelling of hydrogen gas migration in an unsaturated bentonite buffer

    NARCIS (Netherlands)

    Sedighi, M.; Thomas, H.R.; Al Masum, S.; Vardon, P.J.; Nicholson, D.; Chen, Q.

    2014-01-01

    This paper presents an investigation of the transport and fate of hydrogen gas through compacted bentonite buffer. Various geochemical reactions that may occur in the multiphase and multicomponent system of the unsaturated bentonite buffer are considered. A reactive gas transport model, developed wi

  5. Geochemical modelling of hydrogen gas migration in an unsaturated bentonite buffer

    NARCIS (Netherlands)

    Sedighi, M.; Thomas, H.R.; Al Masum, S.; Vardon, P.J.; Nicholson, D.; Chen, Q.

    2014-01-01

    This paper presents an investigation of the transport and fate of hydrogen gas through compacted bentonite buffer. Various geochemical reactions that may occur in the multiphase and multicomponent system of the unsaturated bentonite buffer are considered. A reactive gas transport model, developed wi

  6. Hydrogen turbines for space power systems: A simplified axial flow gas turbine model

    Energy Technology Data Exchange (ETDEWEB)

    Hudson, S.L.

    1988-01-01

    This paper descirbes a relatively simple axial flow gas expansion turbine mass model, which we developed for use in our space power system studies. The model uses basic engineering principles and realistic physical properties, including gas conditions, power level, and material stresses, to provide reasonable and consistent estimates of turbine mass and size. Turbine design modifications caused by boundary layer interactions, stress concentrations, stage leakage, or bending and thermal stresses are not accounted for. The program runs on an IBM PC, uses little computer time and has been incorporated into our system-level space power platform analysis computer codes. Parametric design studies of hydrogen turbines using this model are presented for both nickel superalloy and carbon/carbon composite turbines. The effects of speed, pressure ratio, and power level on hydrogen turbine mass are shown and compared to a baseline case 100-MWe, 10,000-rpm hydrogen turbine. Comparison with more detailed hydrogen turbine designs indicates that our simplified model provides mass estimates that are within 25% of the ones provided by more complex calculations. 8 figs.

  7. Modeling of hydrogen production methods: Single particle model and kinetics assessment

    Energy Technology Data Exchange (ETDEWEB)

    Miller, R.S.; Bellan, J. [California Institute of Technology, Pasadena, CA (United States)

    1996-10-01

    The investigation carried out by the Jet Propulsion Laboratory (JPL) is devoted to the modeling of biomass pyrolysis reactors producing an oil vapor (tar) which is a precursor to hydrogen. This is an informal collaboration with NREL whereby JPL uses the experimentally-generated NREL data both as initial and boundary conditions for the calculations, and as a benchmark for model validation. The goal of this investigation is to find drivers of biomass fast-pyrolysis in the low temperature regime. The rationale is that experimental observations produce sparse discrete conditions for model validation, and that numerical simulations produced with a validated model are an economic way to find control parameters and an optimal operation regime, thereby circumventing costly changes in hardware and tests. During this first year of the investigation, a detailed mathematical model has been formulated for the temporal and spatial accurate modeling of solid-fluid reactions in biomass particles. These are porous particles for which volumetric reaction rate data is known a priori and both the porosity and the permeability of the particle are large enough to allow for continuous gas phase flow. The methodology has been applied to the pyrolysis of spherically symmetric biomass particles by considering previously published kinetics schemes for both cellulose and wood. The results show that models which neglect the thermal and species boundary layers exterior to the particle will generally over predict both the pyrolysis rates and experimentally obtainable tar yields. An evaluation of the simulation results through comparisons with experimental data indicates that while the cellulose kinetics is reasonably accurate, the wood pyrolysis kinetics is not accurate; particularly at high reactor temperatures. Current effort in collaboration with NREL is aimed at finding accurate wood kinetics.

  8. Measurement and modelling of hydrogen bonding in 1-alkanol plus n-alkane binary mixtures

    DEFF Research Database (Denmark)

    von Solms, Nicolas; Jensen, Lars; Kofod, Jonas L.;

    2007-01-01

    Two equations of state (simplified PC-SAFT and CPA) are used to predict the monomer fraction of 1-alkanols in binary mixtures with n-alkanes. It is found that the choice of parameters and association schemes significantly affects the ability of a model to predict hydrogen bonding in mixtures, even...... studies, which is clarified in the present work. New hydrogen bonding data based on infrared spectroscopy are reported for seven binary mixtures of alcohols and alkanes. (C) 2007 Elsevier B.V. All rights reserved....

  9. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten

    2010-01-01

    Density functional theory calculations have been performed for the three elementary steps―Tafel, Heyrovsky, and Volmer―involved in the hydrogen oxidation reaction (HOR) and its reverse, the hydrogen evolution reaction (HER). For the Pt(111) surface a detailed model consisting of a negatively...... charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...

  10. Bulk Insolation Models as Predictors for Locations for High Lunar Hydrogen Concentrations

    Science.gov (United States)

    Mcclanahan, T. P.; Mitrofanov, I.G.; Boynton, W. V.; Chin, G.; Starr, R. D.; Evans, L. G.; Sanin, A.; Livengood, T.; Sagdeev, R.; Milikh, G.

    2013-01-01

    In this study we consider the bulk effects of surface illumination on topography (insolation) and the possible thermodynamic effects on the Moon's hydrogen budget. Insolation is important as one of the dominant loss processes governing distributions of hydrogen volatiles on the Earth, Mars and most recently Mercury. We evaluated three types of high latitude > 65 deg., illumination models that were derived from the Lunar Observing Laser Altimetry (LOLA) digital elevation models (DEM)'s. These models reflect varying accounts of solar flux interactions with the Moon's near-surface. We correlate these models with orbital collimated epithermal neutron measurements made by the Lunar Exploration Neutron Detector (LEND). LEND's measurements derive the Moon's spatial distributions of hydrogen concentration. To perform this analysis we transformed the topographic model into an insolation model described by two variables as each pixels 1) slope and 2) slope angular orientation with respect to the pole. We then decomposed the illumination models and epithermal maps as a function of the insolation model and correlate the datasets.

  11. Dynamical Model of Rocket Propellant Loading with Liquid Hydrogen

    Data.gov (United States)

    National Aeronautics and Space Administration — A dynamical model describing the multi-stage process of rocket propellant loading has been developed. It accounts for both the nominal and faulty regimes of...

  12. Uncertainty propagation in modeling of plasma-assisted hydrogen production from biogas

    Science.gov (United States)

    Zaherisarabi, Shadi; Venkattraman, Ayyaswamy

    2016-10-01

    With the growing concern of global warming and the resulting emphasis on decreasing greenhouse gas emissions, there is an ever-increasing need to utilize energy-production strategies that can decrease the burning of fossil fuels. In this context, hydrogen remains an attractive clean-energy fuel that can be oxidized to produce water as a by-product. In spite of being an abundant species, hydrogen is seldom found in a form that is directly usable for energy-production. While steam reforming of methane is one popular technique for hydrogen production, plasma-assisted conversion of biogas (carbon dioxide + methane) to hydrogen is an attractive alternative. Apart from producing hydrogen, the other advantage of using biogas as raw material is the fact that two potent greenhouse gases are consumed. In this regard, modeling is an important tool to understand and optimize plasma-assisted conversion of biogas. The primary goal of this work is to perform a comprehensive statistical study that quantifies the influence of uncertain rate constants thereby determining the key reaction pathways. A 0-D chemical kinetics solver in the OpenFOAM suite is used to perform a series of simulations to propagate the uncertainty in rate constants and the resulting mean and standard deviation of outcomes.

  13. Protective effect of hydrogen rich saline solution on experimental ovarian ischemia reperfusion model in rats.

    Science.gov (United States)

    Gokalp, Nurcan; Basaklar, Abdullah Can; Sonmez, Kaan; Turkyilmaz, Zafer; Karabulut, Ramazan; Poyraz, Aylar; Gulbahar, Ozlem

    2017-03-01

    The present study aimed to investigate the effects of hydrogen rich saline solution (HRSS) in a rat model of ovarian ischemia-reperfusion injury. Thirty-six female Wistar-albino rats were grouped randomly, into six groups of six rats. The groups were classified as: sham (S), hydrogen (H), torsion (T), torsion/detorsion (TD), hydrogen-torsion (HT), and hydrogen-torsion/detorsion (HTD). Bilateral adnexal torsion was performed for 3h in all torsion groups. HRSS was given 5ml/kg in hydrogen groups intraperitoneally. Malondialdehyde (MDA) and glutathione-S-transferase (GST) levels were measured in both the plasma and tissue samples. Tissue sections were evaluated histopathologically, and the apoptotic index was detected by TUNEL assay. The results were analyzed by Kruskal-Wallis and Pearson chi-square tests using computer software, SPSS Version 20.0 for Windows. The MDA levels were higher and GST levels were lower in the torsion and detorsion groups when compared to other groups, but the differences were insignificant (P>0.05). The MDA levels were lower and GST levels were higher in the HT and HTD groups compared with the T and TD groups (P>0.05). Follicular injury, edema, vascular congestion, loss of cohesion and apoptotic index were higher in the torsion groups but decreased in the groups that received HRSS. According to histopathological and biochemical examinations, HRSS is effective in attenuating ischemia-reperfusion induced ovary injury. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. Does God Play Dice with Universe The Hydrogen Atomic Model of Bohr and de Broglie

    CERN Document Server

    Kamenov, P S

    1999-01-01

    In this paper it is shown that if one accept assumption of de Broglie that "unitary wave-particle" exists simultaneously and this coexistence is real, then one can find the mean life time of the hydrogen atom of Bohr (intensities). Something more, the acceptance of de Broglie's ideas show that a single excited hydrogen atom decays at exactly predictable moment (after excitation). The natural width of excited hydrogen atoms are found using the Bohr's model of this atom and de Broglie's ideas. The mean life time of the excited states is a characteristic only of a statistical ensemble of many atoms and coincide exactly with experimental data and can be used for analytical applications. It is shown also that resonant Mossbauer absorption in time domain provides a qualitative evidence of the existence of "own lifetime" for first excited states of the nuclei.

  15. Formation of molecular hydrogen on analogues of interstellar dust grains: experiments and modelling

    CERN Document Server

    Vidali, G; Manico, G; Pirronello, V; Perets, H B; Biham, O; Vidali, Gianfranco; Roser, Joe; Manico, Giulio; Pirronello, Valerio; Perets, Hagai B.; Biham, Ofer

    2005-01-01

    Molecular hydrogen has an important role in the early stages of star formation as well as in the production of many other molecules that have been detected in the interstellar medium. In this review we show that it is now possible to study the formation of molecular hydrogen in simulated astrophysical environments. Since the formation of molecular hydrogen is believed to take place on dust grains, we show that surface science techniques such as thermal desorption and time-of-flight can be used to measure the recombination efficiency, the kinetics of reaction and the dynamics of desorption. The analysis of the experimental results using rate equations gives useful insight on the mechanisms of reaction and yields values of parameters that are used in theoretical models of interstellar cloud chemistry.

  16. Use of AERMOD to Determine a Hydrogen Sulfide Emission Factor for Swine Operations by Inverse Modeling.

    Science.gov (United States)

    O'Shaughnessy, Patrick T; Altmaier, Ralph

    2011-08-01

    This study was conducted to determine both optimal settings applied to the plume dispersion model, AERMOD, and a scalable emission factor for accurately determining the spatial distribution of hydrogen sulfide concentrations in the vicinity of swine concentrated animal feeding operations (CAFOs). These operations emit hydrogen sulfide from both housing structures and waste lagoons. With ambient measurements made at 4 stations within 1 km of large swine CAFOs in Iowa, an inverse-modeling approach applied to AERMOD was used to determine hydrogen sulfide emission rates. CAFO buildings were treated as volume sources whereas nearby lagoons were modeled as area sources. The robust highest concentration (RHC), calculated for both measured and modeled concentrations, was used as the metric for adjusting the emission rate until the ratio of the two RHC levels was unity. Utilizing this approach, an average emission flux rate of 0.57 µg/m(2)-s was determined for swine CAFO lagoons. Using the average total animal weight (kg) of each CAFO, an average emission factor of 6.06 × 10(-7) µg/yr-m(2)-kg was calculated. From studies that measured either building or lagoon emission flux rates, building fluxes, on a floor area basis, were considered equal to lagoon flux rates. The emission factor was applied to all CAFOs surrounding the original 4 sites and surrounding an additional 6 sites in Iowa, producing an average modeled-to-measured RHC ratio of 1.24. When the emission factor was applied to AERMOD to simulate the spatial distribution of hydrogen sulfide around a hypothetical large swine CAFO (1M kg), concentrations 0.5 km from the CAFO were 35 ppb and dropped to 2 ppb within 6 km of the CAFO. These values compare to a level of 30 ppb that has been determined by the State of Iowa as a threshold level for ambient hydrogen sulfide levels.

  17. Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

    Energy Technology Data Exchange (ETDEWEB)

    Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Jackson, Bret [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Hughes, Keith H. [School of Chemistry, Bangor University, Bangor, Gwynedd LL57 2UW (United Kingdom); Burghardt, Irene [Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt/Main (Germany); Martinazzo, Rocco, E-mail: rocco.martinazzo@unimi.it [Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano (Italy); Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Richerche, v. Golgi 19, 20133 Milano (Italy)

    2015-09-28

    An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

  18. Computational model for a high temperature electrolyzer coupled to a HTTR for efficient nuclear hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, Daniel; Rojas, Leorlen; Rosales, Jesus; Castro, Landy; Gamez, Abel; Brayner, Carlos, E-mail: danielgonro@gmail.com [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Garcia, Lazaro; Garcia, Carlos; Torre, Raciel de la, E-mail: lgarcia@instec.cu [Instituto Superior de Tecnologias y Ciencias Aplicadas (InSTEC), La Habana (Cuba); Sanchez, Danny [Universidade Estadual de Santa Cruz (UESC), Ilheus, BA (Brazil)

    2015-07-01

    High temperature electrolysis process coupled to a very high temperature reactor (VHTR) is one of the most promising methods for hydrogen production using a nuclear reactor as the primary heat source. However there are not references in the scientific publications of a test facility that allow to evaluate the efficiency of the process and other physical parameters that has to be taken into consideration for its accurate application in the hydrogen economy as a massive production method. For this lack of experimental facilities, mathematical models are one of the most used tools to study this process and theirs flowsheets, in which the electrolyzer is the most important component because of its complexity and importance in the process. A computational fluid dynamic (CFD) model for the evaluation and optimization of the electrolyzer of a high temperature electrolysis hydrogen production process flowsheet was developed using ANSYS FLUENT®. Electrolyzer's operational and design parameters will be optimized in order to obtain the maximum hydrogen production and the higher efficiency in the module. This optimized model of the electrolyzer will be incorporated to a chemical process simulation (CPS) code to study the overall high temperature flowsheet coupled to a high temperature accelerator driven system (ADS) that offers advantages in the transmutation of the spent fuel. (author)

  19. Mechanism of Action of Sulforaphane as a Superoxide Radical Anion and Hydrogen Peroxide Scavenger by Double Hydrogen Transfer: A Model for Iron Superoxide Dismutase.

    Science.gov (United States)

    Prasad, Ajit Kumar; Mishra, P C

    2015-06-25

    The mechanism of action of sulforaphane as a scavenger of superoxide radical anion (O2(•-)) and hydrogen peroxide (H2O2) was investigated using density functional theory (DFT) in both gas phase and aqueous media. Iron superoxide dismutase (Fe-SOD) involved in scavenging superoxide radical anion from biological media was modeled by a complex consisting of the ferric ion (Fe(3+)) attached to three histidine rings. Reactions related to scavenging of superoxide radical anion by sulforaphane were studied using DFT in the presence and absence of Fe-SOD represented by this model in both gas phase and aqueous media. The scavenging action of sulforaphane toward both superoxide radical anion and hydrogen peroxide was found to involve the unusual mechanism of double hydrogen transfer. It was found that sulforaphane alone, without Fe-SOD, cannot scavenge superoxide radical anion in gas phase or aqueous media efficiently as the corresponding reaction barriers are very high. However, in the presence of Fe-SOD represented by the above-mentioned model, the scavenging reactions become barrierless, and so sulforaphane scavenges superoxide radical anion by converting it to hydrogen peroxide efficiently. Further, sulforaphane was found to scavenge hydrogen peroxide also very efficiently by converting it into water. Thus, the mechanism of action of sulforaphane as an excellent antioxidant has been unravelled.

  20. Mathematical modeling of static layer crystallization for propellant grade hydrogen peroxide

    Science.gov (United States)

    Hao, Lin; Chen, Xinghua; Sun, Yaozhou; Liu, Yangyang; Li, Shuai; Zhang, Mengqian

    2017-07-01

    Hydrogen peroxide (H2O2) is an important raw material widely used in many fields. In this work a mathematical model of heat conduction with a moving boundary was proposed to study the melt crystallization process of hydrogen peroxide which was carried out outside a cylindrical crystallizer. Considering the effects of the temperature of the cooling fluid on the thermal conductivity of crude crystal, the model is an improvement of Guardani's research and can be solved by analytic iteration method. An experiment was designed to measure the thickness of crystal layer with time under different conditions. A series of analysis, including the effects of different refrigerant temperature on crystal growth rate, the effects of different cooling rates on crystal layer growth rate, the effects of crystallization temperature on heat transfer and the model's application scope were conducted based on the comparison between experimental results and simulation results of the model.

  1. Discrete kink dynamics in hydrogen-bonded chains: The two-component model

    DEFF Research Database (Denmark)

    Karpan, V.M.; Zolotaryuk, Yaroslav; Christiansen, Peter Leth

    2004-01-01

    We study discrete topological solitary waves (kinks and antikinks) in two nonlinear diatomic chain models that describe the collective dynamics of proton transfers in one-dimensional hydrogen-bonded networks. The essential ingredients of the models are (i) a realistic (anharmonic) ion-proton inte......We study discrete topological solitary waves (kinks and antikinks) in two nonlinear diatomic chain models that describe the collective dynamics of proton transfers in one-dimensional hydrogen-bonded networks. The essential ingredients of the models are (i) a realistic (anharmonic) ion...... principal differences, like a significant difference in the stability switchings behavior for the kinks and the antikinks. Water-filled carbon nanotubes are briefly discussed as possible realistic systems, where topological discrete (anti)kink states might exist....

  2. Thermal modeling of nickel-hydrogen battery cells operating under transient orbital conditions

    Science.gov (United States)

    Schrage, Dean S.

    1991-01-01

    An analytical study of the thermal operating characteristics of nickel-hydrogen battery cells is presented. Combined finite-element and finite-difference techniques are employed to arrive at a computationally efficient composite thermal model representing a series-cell arrangement operating in conjunction with a radiately coupled baseplate and coldplate thermal bus. An aggressive, low-mass design approach indicates that thermal considerations can and should direct the design of the thermal bus arrangement. Special consideration is given to the potential for mixed conductive and convective processes across the hydrogen gap. Results of a compressible flow model are presented and indicate the transfer process is suitably represented by molecular conduction. A high-fidelity thermal model of the cell stack (and related components) indicates the presence of axial and radial temperature gradients. A detailed model of the thermal bus reveals the thermal interaction of individual cells and is imperative for assessing the intercell temperature gradients.

  3. Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials

    DEFF Research Database (Denmark)

    Olsen, Thomas; Latini, Simone; Rasmussen, Filip Anselm;

    2016-01-01

    We present a generalized hydrogen model for the binding energies (EB) and radii of excitons in two-dimensional (2D) materials that sheds light on the fundamental differences between excitons in two and three dimensions. In contrast to the well-known hydrogen model of three-dimensional (3D) excitons...... the recently observed linear scaling of exciton binding energies with band gap. It is also shown that the model accurately reproduces the nonhydrogenic Rydberg series in WS2 and can account for screening from the environment....... that only depends on the excitonic mass and the 2D polarizability α. The model is shown to produce accurate results for 51 transition metal dichalcogenides. Remarkably, over a wide range of polarizabilities the binding energy becomes independent of the mass and we obtain E2DB≈3/(4πα), which explains...

  4. Modeling Hydrogen-Induced Cracking of Titanium Alloys in Nuclear Waste Repository Environments

    Energy Technology Data Exchange (ETDEWEB)

    F. Hua; K. Mon; P. Pasupathi; G. Gordon

    2004-09-08

    This paper reviews the current understanding of hydrogen-induced cracking (HIC) of Ti Grade 7 and other relevant titanium alloys within the context of the current waste package design for the repository environmental conditions anticipated within the Yucca Mountain repository. The review concentrates on corrosion processes possible in the aqueous environments expected within this site. A brief background discussion of the relevant properties of titanium alloys, the hydrogen absorption process, and the properties of passive film on titanium alloys is presented as the basis for the subsequent discussion of model developments. The key corrosion processes that could occur are addressed individually. Subsequently, the expected corrosion performance of these alloys under the specific environmental conditions anticipated at Yucca Mountain is considered. It can be concluded that, based on the conservative modeling approaches adopted, hydrogen-induced cracking of titanium alloys will not occur under nuclear waste repository conditions since there will not be sufficient hydrogen in the alloy after 10,000 years of emplacement.

  5. Kinetic Monte-Carlo modeling of hydrogen retention and re-emission from Tore Supra deposits

    Energy Technology Data Exchange (ETDEWEB)

    Rai, A. [Max-Planck-Institut fuer Plasmaphysik, D-17491 Greifswald (Germany)], E-mail: Abha.Rai@ipp.mpg.de; Schneider, R. [Max-Planck-Institut fuer Plasmaphysik, D-17491 Greifswald (Germany); Warrier, M. [Computational Analysis Division, BARC, Trombay, Mumbai 400085 (India); Roubin, P.; Martin, C.; Richou, M. [PIIM, Universite de Provence, Centre Saint-Jerome, (service 242) F-13397 Marseille cedex 20 (France)

    2009-04-30

    A multi-scale model has been developed to study the reactive-diffusive transport of hydrogen in porous graphite [A. Rai, R. Schneider, M. Warrier, J. Nucl. Mater. (submitted for publication). http://dx.doi.org/10.1016/j.jnucmat.2007.08.013.]. The deposits found on the leading edge of the neutralizer of Tore Supra are multi-scale in nature, consisting of micropores with typical size lower than 2 nm ({approx}11%), mesopores ({approx}5%) and macropores with a typical size more than 50 nm [C. Martin, M. Richou, W. Sakaily, B. Pegourie, C. Brosset, P. Roubin, J. Nucl. Mater. 363-365 (2007) 1251]. Kinetic Monte-Carlo (KMC) has been used to study the hydrogen transport at meso-scales. Recombination rate and the diffusion coefficient calculated at the meso-scale was used as an input to scale up and analyze the hydrogen transport at macro-scale. A combination of KMC and MCD (Monte-Carlo diffusion) method was used at macro-scales. Flux dependence of hydrogen recycling has been studied. The retention and re-emission analysis of the model has been extended to study the chemical erosion process based on the Kueppers-Hopf cycle [M. Wittmann, J. Kueppers, J. Nucl. Mater. 227 (1996) 186].

  6. Thermodynamics of hydrogen adsorption in MOF-177 at low temperatures: measurements and modelling

    Science.gov (United States)

    Poirier, Eric; Dailly, Anne

    2009-05-01

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn4O(1,3,5-benzenetribenzoate)2, MOF-177, were performed over the 50-77 K and 0-40 bar ranges. The maximum excess adsorption measured under these conditions varies over about 105-70 mg g-1. An analysis of the isotherms near saturation shows that hydrogen is ultimately adsorbed in an incompressible phase whose density is comparable to that of the bulk liquid. These liquid state properties observed under supercritical conditions reveal a remarkable effect of nanoscale confinement. The entire set of adsorption isotherms can be well described using a micropore filling model. The latter is used, in particular, to determine the absolute amounts adsorbed and the adsorption enthalpy. When expressed in terms of absolute adsorption, the isotherms show considerable hydrogen storage capacities, reaching up to 125 mg g-1 at 50 K and 25 bar. The adsorption enthalpies are calculated as a function of fractional filling and range from 3 to 5 kJ mol-1 in magnitude, in accordance with physisorption. These results are discussed with respect to a similar analysis performed on another Zn-based MOF, Zn4O(1,4-benzenedicarboxylate)3, IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

  7. Thermodynamics of hydrogen adsorption in MOF-177 at low temperatures: measurements and modelling.

    Science.gov (United States)

    Poirier, Eric; Dailly, Anne

    2009-05-20

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn4O(1,3,5-benzenetribenzoate)2, MOF-177, were performed over the 50-77 K and 0-40 bar ranges. The maximum excess adsorption measured under these conditions varies over about 105-70 mg g(-1). An analysis of the isotherms near saturation shows that hydrogen is ultimately adsorbed in an incompressible phase whose density is comparable to that of the bulk liquid. These liquid state properties observed under supercritical conditions reveal a remarkable effect of nanoscale confinement. The entire set of adsorption isotherms can be well described using a micropore filling model. The latter is used, in particular, to determine the absolute amounts adsorbed and the adsorption enthalpy. When expressed in terms of absolute adsorption, the isotherms show considerable hydrogen storage capacities, reaching up to 125 mg g(-1) at 50 K and 25 bar. The adsorption enthalpies are calculated as a function of fractional filling and range from 3 to 5 kJ mol(-1) in magnitude, in accordance with physisorption. These results are discussed with respect to a similar analysis performed on another Zn-based MOF, Zn4O(1,4-benzenedicarboxylate)3, IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

  8. Modeling hydrogen starvation conditions in proton-exchange membrane fuel cells

    Science.gov (United States)

    Ohs, Jan Hendrik; Sauter, Ulrich; Maass, Sebastian; Stolten, Detlef

    In this study, a steady state and isothermal 2D-PEM fuel cell model is presented. By simulation of a single cell along the channel and in through-plane direction, its behaviour under hydrogen starvation due to nitrogen dilution is analysed. Under these conditions, carbon corrosion and water electrolysis are observed on the cathode side. This phenomenon, causing severe cell degradation, is known as reverse current decay mechanism in literature. Butler-Volmer equations are used to model the electrochemical reactions. In addition, we account for permeation of gases through the membrane and for the local water content within the membrane. The results show that the membrane potential locally drops in areas starved from hydrogen. This leads to potential gradients >1.2 V between electrode and membrane on the cathode side resulting in significant carbon corrosion and electrolysis reaction rates. The model enables the analysis of sub-stoichiometric states occurring during anode gas recirculation or load transients.

  9. Modeling hydrogen starvation conditions in proton-exchange membrane fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Ohs, Jan Hendrik; Sauter, Ulrich; Maass, Sebastian [Robert Bosch GmbH, Robert-Bosch-Platz 1, 70839 Gerlingen-Schillerhoehe (Germany); Stolten, Detlef [Forschungszentrum Juelich GmbH, IEF-3: Fuel Cells, 52425 Juelich (Germany)

    2011-01-01

    In this study, a steady state and isothermal 2D-PEM fuel cell model is presented. By simulation of a single cell along the channel and in through-plane direction, its behaviour under hydrogen starvation due to nitrogen dilution is analysed. Under these conditions, carbon corrosion and water electrolysis are observed on the cathode side. This phenomenon, causing severe cell degradation, is known as reverse current decay mechanism in literature. Butler-Volmer equations are used to model the electrochemical reactions. In addition, we account for permeation of gases through the membrane and for the local water content within the membrane. The results show that the membrane potential locally drops in areas starved from hydrogen. This leads to potential gradients >1.2 V between electrode and membrane on the cathode side resulting in significant carbon corrosion and electrolysis reaction rates. The model enables the analysis of sub-stoichiometric states occurring during anode gas recirculation or load transients. (author)

  10. Theoretical quasar emission-line ratios. VII - Energy-balance models for finite hydrogen slabs

    Science.gov (United States)

    Hubbard, E. N.; Puetter, R. C.

    1985-01-01

    The present energy balance calculations for finite, isobaric, hydrogen-slab quasar emission line clouds incorporate probabilistic radiative transfer (RT) in all lines and bound-free continua of a five-level continuum model hydrogen atom. Attention is given to the line ratios, line formation regions, level populations and model applicability results obtained. H lines and a variety of other considerations suggest the possibility of emission line cloud densities in excess of 10 to the 10th/cu cm. Lyman-beta/Lyman-alpha line ratios that are in agreement with observed values are obtained by the models. The observed Lyman/Balmer ratios can be achieved with clouds whose column depths are about 10 to the 22nd/sq cm.

  11. On the temperature dependence of H-U{sub iso} in the riding hydrogen model

    Energy Technology Data Exchange (ETDEWEB)

    Lübben, Jens; Volkmann, Christian [Institut für Anorganische Chemie, Georg-August-Universität, Tammannstrasse 4, D-37077 Göttingen (Germany); Grabowsky, Simon [School of Chemistry and Biochemistry, Stirling Highway 35, WA-6009 Crawley (Australia); Edwards, Alison [Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Morgenroth, Wolfgang [Institut für Geowissenschaften, Abteilung Kristallographie, Goethe-Universität, Altenhöferallee 1, 60438 Frankfurt am Main (Germany); Fabbiani, Francesca P. A. [GZG, Abteilung Kristallographie, Georg-August Universität, Goldschmidtstrasse 1, 37077 Göttingen (Germany); Sheldrick, George M. [Institut für Anorganische Chemie, Georg-August-Universität, Tammannstrasse 4, D-37077 Göttingen (Germany); Dittrich, Birger, E-mail: birger.dittrich@chemie.uni-hamburg.de [Institut für Anorganische und Angewandte Chemie, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany); Institut für Anorganische Chemie, Georg-August-Universität, Tammannstrasse 4, D-37077 Göttingen (Germany)

    2014-07-01

    The temperature dependence of hydrogen U{sub iso} and parent U{sub eq} in the riding hydrogen model is investigated by neutron diffraction, aspherical-atom refinements and QM/MM and MO/MO cluster calculations. Fixed values of 1.2 or 1.5 appear to be underestimated, especially at temperatures below 100 K. The temperature dependence of H-U{sub iso} in N-acetyl-l-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U{sub iso} below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for this study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found.

  12. Dynamic flowgraph modeling of process and control systems of a nuclear-based hydrogen production plant

    Energy Technology Data Exchange (ETDEWEB)

    Al-Dabbagh, Ahmad W. [Faculty of Engineering and Applied Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ontario (Canada); Lu, Lixuan [Faculty of Energy Systems and Nuclear Science, Faculty of Engineering and Applied Science, University of Ontario Institute of Technology, 2000 Simcoe Street North, Oshawa, Ontario (Canada)

    2010-09-15

    Modeling and analysis of system reliability facilitate the identification of areas of potential improvement. The Dynamic Flowgraph Methodology (DFM) is an emerging discrete modeling framework that allows for capturing time dependent behaviour, switching logic and multi-state representation of system components. The objective of this research is to demonstrate the process of dynamic flowgraph modeling of a nuclear-based hydrogen production plant with the copper-chlorine (Cu-Cl) cycle. Modeling of the thermochemical process of the Cu-Cl cycle in conjunction with a networked control system proposed for monitoring and control of the process is provided. This forms the basis for future component selection. (author)

  13. Structural analysis of diheme cytochrome c by hydrogen-deuterium exchange mass spectrometry and homology modeling.

    Science.gov (United States)

    Zhang, Ying; Majumder, Erica L-W; Yue, Hai; Blankenship, Robert E; Gross, Michael L

    2014-09-09

    A lack of X-ray or nuclear magnetic resonance structures of proteins inhibits their further study and characterization, motivating the development of new ways of analyzing structural information without crystal structures. The combination of hydrogen-deuterium exchange mass spectrometry (HDX-MS) data in conjunction with homology modeling can provide improved structure and mechanistic predictions. Here a unique diheme cytochrome c (DHCC) protein from Heliobacterium modesticaldum is studied with both HDX and homology modeling to bring some definition of the structure of the protein and its role. Specifically, HDX data were used to guide the homology modeling to yield a more functionally relevant structural model of DHCC.

  14. Performance of a 10-kJ SMES model cooled by liquid hydrogen thermo-siphon flow for ASPCS study

    Science.gov (United States)

    Makida, Y.; Shintomi, T.; Hamajima, T.; Ota, N.; Katsura, M.; Ando, K.; Takao, T.; Tsuda, M.; Miyagi, D.; Tsujigami, H.; Fujikawa, S.; Hirose, J.; Iwaki, K.; Komagome, T.

    2015-12-01

    We propose a new electrical power storage and stabilization system, called an Advanced Superconducting Power Conditioning System (ASPCS), which consists of superconducting magnetic energy storage (SMES) and hydrogen energy storage, converged on a liquid hydrogen station for fuel cell vehicles. A small 10- kJ SMES system, in which a BSCCO coil cooled by liquid hydrogen was installed, was developed to create an experimental model of an ASPCS. The SMES coil is conductively cooled by liquid hydrogen flow through a thermo-siphon line under a liquid hydrogen buffer tank. After fabrication of the system, cooldown tests were carried out using liquid hydrogen. The SMES coil was successfully charged up to a nominal current of 200 A. An eddy current loss, which was mainly induced in pure aluminum plates pasted onto each pancake coils for conduction cooling, was also measured.

  15. 2D PIC modeling of the EUV induced hydrogen plasma and comparison to the observed carbon etching rate

    NARCIS (Netherlands)

    Astakhov, Dmitry; Goedheer, W.J.; Lopaev, D.; Ivanov, V.; Krivtsun, V.M.; Yakushev, O.; Koshelev, K.; Bijkerk, Frederik

    2013-01-01

    The interaction between an EUV driven hydrogen plasma and a carbon covered surface was investigated using 2D PIC modeling and results were compared with experimental observations. The plasma is formed due to ionization of a low pressure hydrogen gas by the EUV photons and the photoelectrons from the

  16. Analysis and modeling of remote observations of the martian hydrogen exosphere

    Science.gov (United States)

    Bhattacharyya, D.; Clarke, J. T.; Bertaux, J.-L.; Chaufray, J.-Y.; Mayyasi, M.

    2017-01-01

    Past observations of the martian exosphere have given a wide range of values for the mean temperature and number density of the hydrogen population that occupies this uppermost layer. More recently, observations by HST and MEX have found large variations over short timescales exhibited by this layer, which have been attributed to seasonal effects. Here we present an analysis of the modeling techniques used to study the martian exosphere and their related uncertainties, and discuss the sensitivity of various modeling parameters for any remote observations of the martian hydrogen exosphere. Degeneracy between the two free parameters in the model, the exobase temperature and density of hydrogen at Mars introduces difficulty in accurately characterizing the properties of the martian exosphere. An independent measurement of at least one parameter is required in order to positively identify the other. The likely presence of a superthermal component of H adds another uncertainty to the modeling process, with large changes in the resulting escape flux. A study of the latitudinal symmetry of the martian exosphere found the radial emission profiles to be asymmetric below 2.5 martian radii, and then more uniform at high altitudes. Comparisons between simulated spacecraft and HST intensity profiles with altitude suggest that a larger coverage of intensity profiles is important to better determine the characteristics of the martian exosphere.

  17. The structure of radiative shock waves. III. The model grid for partially ionized hydrogen gas

    CERN Document Server

    Fadeyev, Y A; Fadeyev, Yu. A.

    2001-01-01

    The grid of the models of radiative shock waves propagating through partially ionized hydrogen gas with temperature 3000K <= T_1 <= 8000K and density 10^{-12} gm/cm^3 <= \\rho_1 <= 10^{-9}gm/cm^3 is computed for shock velocities 20 km/s <= U_1 <= 90 km/s. The fraction of the total energy of the shock wave irreversibly lost due to radiation flux ranges from 0.3 to 0.8 for 20 km/s <= U_1 <= 70 km/s. The postshock gas is compressed mostly due to radiative cooling in the hydrogen recombination zone and final compression ratios are within 1 <\\rho_N/\\rho_1 \\lesssim 10^2, depending mostly on the shock velocity U_1. The preshock gas temperature affects the shock wave structure due to the equilibrium ionization of the unperturbed hydrogen gas, since the rates of postshock relaxation processes are very sensitive to the number density of hydrogen ions ahead the discontinuous jump. Both the increase of the preshock gas temperature and the decrease of the preshock gas density lead to lower postsh...

  18. Modeling of Spray System Operation under Hydrogen and Steam Emissions in NPP Containment during Severe Accident

    Directory of Open Access Journals (Sweden)

    Vadim E. Seleznev

    2011-01-01

    Full Text Available The paper describes one of the variants of mathematical models of a fluid dynamics process inside the containment, which occurs in the conditions of operation of spray systems in severe accidents at nuclear power plant. The source of emergency emissions in this case is the leak of the coolant or rupture at full cross-section of the main circulating pipeline in a reactor building. Leak or rupture characteristics define the localization and the temporal law of functioning of a source of emergency emission (or accrued operating of warmed up hydrogen and steam in the containment. Operation of this source at the course of analyzed accident models should be described by the assignment of the relevant Dirichlet boundary conditions. Functioning of the passive autocatalytic recombiners of hydrogen is described in the form of the complex Newton boundary conditions.

  19. Modeling the vapor-liquid equilibria of polymer-solvent mixtures: Systems with complex hydrogen bonding behavior

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios

    2009-01-01

    The vapor–liquid equilibria of binary polymer–solvent systems was modeled using the Non-Random Hydrogen Bonding (NRHB) model. Mixtures of poly(ethylene glycol), poly(propylene glycol), poly(vinyl alcohol) and poly(vinyl acetate) with various solvents were investigated, while emphasis was put...... on hydrogen bonding systems, in which functional groups of the polymer chain can self-associate or cross-associate with the solvent molecules. Effort has been made to explicitly account for all hydrogen bonding interactions. The results reveal that the NRHB model offers a flexible approach to account...... the complexity of the examined systems....

  20. Simulation of polyethylene oxide : improved structure using better models for hydrogen and flexible walls.

    Energy Technology Data Exchange (ETDEWEB)

    Halley, J. W.; Duan, Y.; Nielsen, B.; Redfern, P. C.; Curtiss, L. A.; Univ. of Minnesota

    2001-08-22

    We describe calculations of the structure of amorphous polyethylene oxide using a previously reported model, but with better treatment of hydrogen positions and in a code which allows relaxation of stresses in the polymerized sample by Rahman-Parrinello techniques. We also report the effects of two different intermolecular force field potentials and find that our earlier, empirical force field produces better agreement with experimental neutron scattering results than a force field derived from ab initio electronic structure calculations.

  1. A modelling evaluation of an ammonia-fuelled microchannel reformer for hydrogen generation

    OpenAIRE

    Chiuta, Steven; Everson, Raymond C.; Neomagus, Hein W.J.P.; Le Grange, Louis A.; Bessarabov, Dmitri G.

    2014-01-01

    Hydrogen production from an ammonia-fuelled microchannel reactor is simulated in a three-dimensional (3D) model implemented via Comsol Multiphysics™. The work described in this paper endeavours to obtain a mathematical framework that provides an understanding of reaction-coupled transport phenomena within the microchannel reactor. The transport processes and reactor performance are elucidated in terms of velocity, temperature, and species concentration distributions, as well as local reaction...

  2. Modeling of biomass to hydrogen via the supercritical water pyrolysis process

    Energy Technology Data Exchange (ETDEWEB)

    Divilio, R.J. [Combustion Systems Inc., Silver Spring, MD (United States)

    1998-08-01

    A heat transfer model has been developed to predict the temperature profile inside the University of Hawaii`s Supercritical Water Reactor. A series of heat transfer tests were conducted on the University of Hawaii`s apparatus to calibrate the model. Results of the model simulations are shown for several of the heat transfer tests. Tests with corn starch and wood pastes indicated that there are substantial differences between the thermal properties of the paste compared to pure water, particularly near the pseudo critical temperature. The assumption of constant thermal diffusivity in the temperature range of 250 to 450 C gave a reasonable prediction of the reactor temperatures when paste is being fed. A literature review is presented for pyrolysis of biomass in water at elevated temperatures up to the supercritical range. Based on this review, a global reaction mechanism is proposed. Equilibrium calculations were performed on the test results from the University of Hawaii`s Supercritical Water Reactor when corn starch and corn starch and wood pastes were being fed. The calculations indicate that the data from the reactor falls both below and above the equilibrium hydrogen concentrations depending on test conditions. The data also indicates that faster heating rates may be beneficial to the hydrogen yield. Equilibrium calculations were also performed to examine the impact of wood concentration on the gas mixtures produced. This calculation showed that increasing wood concentrations favors the formation of methane at the expense of hydrogen.

  3. Modeling of hydrogen sulfide removal from Petroleum production facilities using H2S scavenger

    Directory of Open Access Journals (Sweden)

    H.A. Elmawgoud

    2015-06-01

    Full Text Available The scavenging of hydrogen sulfide is the preferred method for minimizing the corrosion and operational risks in oil production facilities. Hydrogen sulfide removal from multiphase produced fluids prior to phase separation and processing by injection of EPRI H2S scavenger solution (one of the chemical products of Egyptian Petroleum Research Institute into the gas phase by using the considered chemical system corresponds to an existing oil well in Qarun Petroleum Company was modeled. Using a kinetic model the value of H2S in the three phases was determined along the flow path from well to separator tanks. The effect of variable parameters such as, gas flow rates, chemical injection doses, pipe diameter and length on mass transfer coefficient KGa, H2S outlet concentration and H2S scavenger efficiency has been studied. The modeling of the hydrogen sulfide concentration profiles for different conditions was performed. The results may be helpful in estimating injection rates of H2S scavengers for similar fields and conditions.

  4. The hydrogen value chain: applying the automotive role model of the hydrogen economy in the aerospace sector to increase performance and reduce costs

    Science.gov (United States)

    Frischauf, Norbert; Acosta-Iborra, Beatriz; Harskamp, Frederik; Moretto, Pietro; Malkow, Thomas; Honselaar, Michel; Steen, Marc; Hovland, Scott; Hufenbach, Bernhard; Schautz, Max; Wittig, Manfred; Soucek, Alexander

    2013-07-01

    satellites. Similar trends can be expected in the future for RADAR Earth Observation satellites and space infrastructure concepts of great scale. This paper examines current activities along the hydrogen value chain, both in the terrestrial and the aerospace sector. A general assessment of the synergy potential is complemented by a thorough analysis of specific applications serving as role models like a lunar manned base or pressurised rover, an aircraft APU or a high power telecommunications satellite. Potential performance improvements and cost savings serve as key performance indicators in these comparisons and trade-offs.

  5. Model studies of secondary hydrogenation in Fischer-Tropsch synthesis studied by cobalt catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Aaserud, Christian

    2003-07-01

    Mass transfer effects are very important in Fischer-Tropsch (FT) synthesis. In order to study the FT synthesis without the influence of any transport limitations, cobalt foils have been used as model catalysts. The effect of pretreatment (number of calcinations and different reduction times) for cobalt foil catalysts at 220 {sup o}C, 1 bar and H{sub 2}/CO = 3 has been studied in a microreactor. The foils were examined by Scanning electron microscopy (SEM). It was found that the catalytic activity of the cobalt foil increases with the number of pretreatments possibly due to an increase in the surface area of the cobalt foil. The SEM results support the assumption that the surface area of the cobalt foil increases with the number of pretreatments. The reduction time was also found to influence the catalytic activity of the cobalt foil. Highest activity was obtained using a reduction time of only five min (compared to one and thirty min). The decrease in activity after reduction for thirty min compared to five min was suggested to be due to restructuring of the surface of the cobalt foil and a reduction time of only 1 min was not enough to reduce the cobalt foil sufficiently. Time of reduction did also influence the product distribution. Increased reduction time resulted in a lower selectivity to light products and increased selectivity to heavier components. The paraffin/olefin ratio increased with increasing CO-conversion also for cobalt foils. The paraffin/olefin ratio also increased when the reduction period of the cobalt foil was increased at a given CO-conversion. Hydrogenation of propene to propane has been studied as a model reaction for secondary hydrogenation of olefins in the FT synthesis. The study has involved promoted and unpromoted cobalt FT catalysts supported on different types of supports and also unsupported cobalt. Hydrogenation of propene was carried out at 120 {sup o}C, 1.8 bar and H{sub 2}/C{sub 3}H{sub 6} 6 in a fixed bed microreactor. The rate

  6. Modeling the hydrothermal circulation and the hydrogen production at the Rainbow site with Cast3M

    Science.gov (United States)

    Perez, F.; Mügler, C.; Charlou, J.; Jean-baptiste, P.

    2012-12-01

    On the Mid-Atlantic Ridge, the Rainbow venting site is described as an ultramafic-hosted active hydrothermal site and releases high fluxes of methane and hydrogen [1, 2]. This behavior has first been interpreted as the result of serpentinization processes. But geochemical reactions involving olivine and plagioclase assemblages, and leading to chlorite, tremolite, talc and magnetite assemblages, could contribute to the observed characteristics of the exiting fluid [2]. The predominance of one of these geochemical reactions or their coexistence strongly depend on the hydrothermal fluid circulation. We developed and validated a 2D/3D numerical model using a Finite Volume method to simulate heat driven fluid flows in the framework of the Cast3M code [3, 4]. We also developed a numerical model for hydrogen production and transport that is based on experimental studies of the serpentinization processes [5-6]. This geochemical model takes into account the exothermic and water-consuming behavior of the serpentinization reaction and it can be coupled to our thermo-hydrogeological model. Our simulations provide temperatures, mass fluxes and venting surface areas very close to those estimated in-situ [7]. We showed that a single-path model [8] was necessary to simulate high values such as the in-situ measured temperatures and estimated water mass fluxes of the Rainbow site [7]. This single-path model will be used to model the production and transport of hydrogen at the Rainbow hydrothermal site. References [1]Charlou et al. (2010) AGU Monograph series. [2]Seyfried et al. (2011) Geochim. Cosmochim. Acta 75, 1574-1593. [3]http://www-cast3m.cea.fr. [4]Martin & Fyfe (1970) Chem. Geol. 6, 185-202. [5] Marcaillou et al. (2011) Earth and Planet. Sci. Lett. 303, 281-290. [6]Malvoisin et al. (2012) JGR, 117, B01104. [7]Perez et al. (2012) submited to Computational Geosciences. [8]Lowell & Germanovich (2004) AGU, Washington DC, USA.

  7. Thioethers as markers of hydrogen sulfide production in homocystinurias.

    Science.gov (United States)

    Kožich, Viktor; Krijt, Jakub; Sokolová, Jitka; Melenovská, Petra; Ješina, Pavel; Vozdek, Roman; Majtán, Tomáš; Kraus, Jan P

    2016-07-01

    Two enzymes in the transsulfuration pathway of homocysteine -cystathionine beta-synthase (CBS) and gamma-cystathionase (CTH)-use cysteine and/or homocysteine to produce the important signaling molecule hydrogen sulfide (H2S) and simultaneously the thioethers lanthionine, cystathionine or homolanthionine. In this study we explored whether impaired flux of substrates for H2S synthesis and/or deficient enzyme activities alter production of hydrogen sulfide in patients with homocystinurias. As an indirect measure of H2S synthesis we determined by LC-MS/MS concentrations of thioethers in plasma samples from 33 patients with different types of homocystinurias, in 8 patient derived fibroblast cell lines, and as reaction products of seven purified mutant CBS enzymes. Since chaperoned recombinant mutant CBS enzymes retained capacity of H2S synthesis in vitro it can be stipulated that deficient CBS activity in vivo may impair H2S production. Indeed, in patients with classical homocystinuria we observed significantly decreased cystathionine and lanthionine concentrations in plasma (46% and 74% of median control levels, respectively) and significantly lower cystathionine in fibroblasts (8% of median control concentrations) indicating that H2S production from cysteine and homocysteine may be also impaired. In contrast, the grossly elevated plasma levels of homolanthionine in CBS deficient patients (32-times elevation compared to median of controls) clearly demonstrates a simultaneous overproduction of H2S from homocysteine by CTH. In the remethylation defects the accumulation of homocysteine and the increased flux of metabolites through the transsulfuration pathway resulted in elevation of cystathionine and homolanthionine (857% and 400% of median control values, respectively) indicating a possibility of an increased biosynthesis of H2S by both CBS and CTH. This study shows clearly disturbed thioether concentrations in homocystinurias, and modeling using these data indicates

  8. Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane.

    Science.gov (United States)

    Fowler, Patrick W; Gibson, Christopher M; Bean, David E

    2014-03-01

    Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled Hartree-Fock levels confirm that sp(2) cycles of bare carbon centres isolated by selective hydrogenation retain the essentially planar geometry and electron delocalization of the annulene that they mimic. Delocalization is diagnosed by the presence of ring currents, as detected by ipsocentric calculation and visualization of the current density induced in the π system by a perpendicular external magnetic field. These induced 'ring' currents have essentially the same sense, strength and orbital origin as in the free hydrocarbon. Subjected to the important experimental proviso of the need for atomic-scale control of hydrogenation, this finding predicts the possibility of writing single, multiple and concentric diatropic and/or paratropic ring currents on the graphene/graphane sheet. The implication is that pathways for free flow of ballistic current can be modelled in the same way.

  9. Mathematical Modeling of Pneumatic Artificial Muscle Actuation via Hydrogen Driving Metal Hydride-LaNi5

    Institute of Scientific and Technical Information of China (English)

    Thananchai Leephakpreeda

    2012-01-01

    Quantitative understanding of mechanical actuation of intricate Pneumatic Artificial Muscle (PAM) actuators is technically required in control system design for effective real-time implementation.This paper presents mathematical modeling of the PAM driven by hydrogen-gas pressure due to absorption and desorption of metal hydride.Empirical models of both mechanical actuation of industrial PAM and chemical reaction of the metal hydride-LaNi5 are derived systematically where their interactions comply with the continuity principle and energy balance in describing actual dynamic behaviors of the PAM actuator (PAM and hydriding/dehydriding-reaction bed).Simulation studies of mechanical actuation under various loads are conducted so as to present dynamic responses of the PAM actuators.From the promising results,it is intriguing that the heat input for the PAM actuator can be supplied to,or pumped from the reaction bed,in such a way that absorption and desorption of hydrogen gas take place,respectively,in controlling the pressure of hydrogen gas within the PAM actuator.Accordingly,this manipulation results in desired mechanical actuation of the PAM actuator in practical uses.

  10. Biomass Steam Gasification with In-Situ CO2 Capture for Enriched Hydrogen Gas Production: A Reaction Kinetics Modelling Approach

    Directory of Open Access Journals (Sweden)

    Mohamed Ibrahim Abdul Mutalib

    2010-08-01

    Full Text Available Due to energy and environmental issues, hydrogen has become a more attractive clean fuel. Furthermore, there is high interest in producing hydrogen from biomass with a view to sustainability. The thermochemical process for hydrogen production, i.e. gasification, is the focus of this work. This paper discusses the mathematical modeling of hydrogen production process via biomass steam gasification with calcium oxide as sorbent in a gasifier. A modelling framework consisting of kinetics models for char gasification, methanation, Boudouard, methane reforming, water gas shift and carbonation reactions to represent the gasification and CO2 adsorption in the gasifier, is developed and implemented in MATLAB. The scope of the work includes an investigation of the influence of the temperature, steam/biomass ratio and sorbent/biomass ratio on the amount of hydrogen produced, product gas compositions and carbon conversion. The importance of different reactions involved in the process is also discussed. It is observed that hydrogen production and carbon conversion increase with increasing temperature and steam/biomass ratio. The model predicts a maximum hydrogen mole fraction in the product gas of 0.81 occurring at 950 K, steam/biomass ratio of 3.0 and sorbent/biomass ratio of 1.0. In addition, at sorbent/biomass ratio of 1.52, purity of H2 can be increased to 0.98 mole fraction with all CO2 present in the system adsorbed.

  11. Electrocatalysis of hydrogen peroxide reactions on perovskite oxides: experiment versus kinetic modeling.

    Science.gov (United States)

    Poux, T; Bonnefont, A; Ryabova, A; Kéranguéven, G; Tsirlina, G A; Savinova, E R

    2014-07-21

    Hydrogen peroxide has been identified as a stable intermediate of the electrochemical oxygen reduction reaction on various electrodes including metal, metal oxide and carbon materials. In this article we study the hydrogen peroxide oxidation and reduction reactions in alkaline medium using a rotating disc electrode (RDE) method on oxides of the perovskite family (LaCoO3, LaMnO3 and La0.8Sr0.2MnO3) which are considered as promising electrocatalytic materials for the cathode of liquid and solid alkaline fuel cells. The experimental findings, such as the higher activity of Mn-compared to that of Co-perovskites, the shape of RDE curves, and the influence of the H2O2 concentration, are rationalized with the help of a microkinetic model.

  12. Modeling of roughness effect on hydrogen permeation in a low carbon steel

    Directory of Open Access Journals (Sweden)

    Carreño, J. A.

    2003-12-01

    Full Text Available A model is presented to evaluate the effect of the roughness and the profile of concentration of hydrogen in a low carbon steel. The model takes advantage of the Fick's Second Law, to predict the transport of hydrogen in the steel. The problem is treated as a variational one and its space solution is made numerically by means of the Finite Elements Method, while the temporal equation is solved via the Finite Differences Method, in order to determine the concentration profiles of Hydrogen in the steel and to quantify the roughness effect. Simultaneously, bipotentiostatic hydrogen permeation test were performed to evaluate the coefficient of mass transfer.

    El presente trabajo modela el efecto de la rugosidad y el perfil de concentración de hidrógeno en un acero, tomando como punto de partida la segunda ley de Fick para explicar el transporte de hidrógeno en el acero. El problema se trata como un problema variacional y su solución espacial se hace numéricamente por el Método de Elementos Finitos, mientras que la temporal por el Método de Diferencias Finitas, siendo estas las herramientas utilizadas para determinar los perfiles de concentración y cuantificar el efecto superficial presentado en este tipo de fenómeno. Además, a partir de la teoría se obtienen ecuaciones algebraicas que determinan el efecto que tiene la preparación superficial y el coeficiente de transferencia de masa con la permeación y concentración de hidrógeno en el acero.

  13. Model predictive control in light naphtha distillation column of gasoline hydrogenation process

    Directory of Open Access Journals (Sweden)

    Kornkrit Chiewchanchairat

    2015-03-01

    Full Text Available The main scope of this research is for designing and implementing of model predictive control (MPC on the light naphtha distillation column of gasoline hydrogenation process. This model is designed by using robust multivariable predictive control technology (RMPCT. The performance of MPC controller is better than PID controllers 32.1 % those are comparing by using as the same of objective function and also in the MPC controller can be used for steam optimization that is shown in this research, stream consumption is reduced 6.6 Kg/ m3 of fresh feed.

  14. Strain gradient plasticity-based modeling of hydrogen environment assisted cracking

    DEFF Research Database (Denmark)

    Martínez Pañeda, Emilio; Niordson, Christian Frithiof; P. Gangloff, Richard

    2016-01-01

    Finite element analysis of stress about a blunt crack tip, emphasizing finite strain and phenomenologicaland mechanism-based strain gradient plasticity (SGP) formulations, is integrated with electrochemical assessment of occluded-crack tip hydrogen (H) solubility and two H-decohesion models......; it is imperative to account for SGP in H cracking models. Predictions of the threshold stress intensity factor and H-diffusion limited Stage II crack growth rate agree with experimental data for a high strength austenitic Ni-Cusuperalloy (Monel®K-500) and two modern ultra-high strength martensitic steels (Aer...

  15. A simple and realistic model system for studying hydrogen bonds in beta-sheets

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Hinnemann, Berit; Jacobsen, Karsten Wedel

    2003-01-01

    We investigate the interaction between peptide chains at the level of state-of-the-art ab initio density functional theory. We propose an interacting periodic polypeptide model for studying the interactions in beta-sheets and apply this to glycine and alanine peptide chains in both parallel...... and antiparallel structures. The calculated structures of alanine are compared to x-ray structures of beta-sheets and the model is found to reproduce the geometry of the hydrogen bonds very well both concerning parallel and antiparallel beta-sheets. We investigate the structures of both the N-H...O=C and the C...

  16. Constraints on Hidden Photon Models from Electron g-2 and Hydrogen Spectroscopy

    CERN Document Server

    Endo, Motoi; Mishima, Go

    2012-01-01

    The hidden photon model is one of the simplest models which can explain the anomaly of the muon anomalous magnetic moment (g-2). The experimental constraints are studied in detail, which come from the electron g-2 and the hydrogen transition frequencies. The input parameters are set carefully in order to take dark photon contributions into account and to prevent the analysis from being self-inconsistent. It is shown that the new analysis provides a constraint severer by more than one order of magnitude than the previous result.

  17. Statistical theory for hydrogen bonding fluid system of AaDd type (Ⅲ): Equation of state and fluctuations

    Institute of Scientific and Technical Information of China (English)

    WANG HaiJun; GU Fang; HONG XiaoZhong; BA XinWu

    2007-01-01

    The equation of the state of the hydrogen bonding fluid system of AaDd type is studied by the principle of statistical mechanics. The influences of hydrogen bonds on the equation of state of the system are obtained based on the change in volume due to hydrogen bonds. Moreover, the number density fluctuations of both molecules and hydrogen bonds as well as their spatial correlation property are investigated. Furthermore, an equation describing relation between the number density correlation function of "molecules-hydrogen bonds" and that of molecules and hydrogen bonds is derived. As application,taking the van der Waals hydrogen bonding fluid as an example, we considered the effect of hydrogen bonds on its relevant statistical properties.

  18. Controlled Hydrogen Peroxide Decomposition for a Solid Oxide Fuel Cell (SOFC) Oxidant Source with a Microreactor Model

    Science.gov (United States)

    2007-10-01

    microchannel reactor for hydrogen peroxide decomposition is being developed for integration with fuel cell systems that can power undersea vehicles...the subunits of a microchemical reactor system. The basis of the present model is a microchannel reactor . The model description, governing equations...the 2007 COMSOL Users Conference Boston, 4-6 Oct, Newton. MA 14. ABSTRACT A microchannel reactor for hydrogen peroxide decomposition is being

  19. Effect of Hydrogen Addition on Methane HCCI Engine Ignition Timing and Emissions Using a Multi-zone Model

    Science.gov (United States)

    Wang, Zi-han; Wang, Chun-mei; Tang, Hua-xin; Zuo, Cheng-ji; Xu, Hong-ming

    2009-06-01

    Ignition timing control is of great importance in homogeneous charge compression ignition engines. The effect of hydrogen addition on methane combustion was investigated using a CHEMKIN multi-zone model. Results show that hydrogen addition advances ignition timing and enhances peak pressure and temperature. A brief analysis of chemical kinetics of methane blending hydrogen is also performed in order to investigate the scope of its application, and the analysis suggests that OH radical plays an important role in the oxidation. Hydrogen addition increases NOx while decreasing HC and CO emissions. Exhaust gas recirculation (EGR) also advances ignition timing; however, its effects on emissions are generally the opposite. By adjusting the hydrogen addition and EGR rate, the ignition timing can be regulated with a low emission level. Investigation into zones suggests that NOx is mostly formed in core zones while HC and CO mostly originate in the crevice and the quench layer.

  20. Effect of Hydrogen Addition on Methane HCCI Engine Ignition Timing and Emissions Using a Multi-zone Model

    Institute of Scientific and Technical Information of China (English)

    Zi-han Wang; Chun-mei Wang; Hua-xin Tang; Cheng-ji Zuo; Hong-ming Xu

    2009-01-01

    Ignition timing control is of great importance in homogeneous charge compression ignition engines. The effect of hydrogen addition on methane combustion was investigated using a CHEMKIN multi-zone model. Results show that hydrogen addition advances ignition tim-ing and enhances peak pressure and temperature. A brief analysis of chemical kinetics of methane blending hydrogen is also performed in order to investigate the scope of its appli-cation, and the analysis suggests that OH radical plays an important role in the oxidation. Hydrogen addition increases NO while decreasing HC and CO emissions. Exhaust gas recir-culation (EGR) also advances ignition timing; however, its effects on emissions are generally the opposite. By adjusting the hydrogen addition and EGR rate, the ignition timing can be regulated with a low emission level. Investigation into zones suggests that NO is mostly formed in core zones while HC and CO mostly originate in the crevice and the quench layer.

  1. Modeling and experiments to explain the potential dependency of an UHSS to hydrogen environment assisted cracking

    Science.gov (United States)

    Kehler, Beth A.

    Modern ultra high strength steels have been developed with outstanding combinations of strength and fracture toughness but lack intrinsic corrosion resistance. Such steels are used by the military for aircraft components such as landing gears but require coatings and cathodic protection which can lead to various rates of hydrogen production depending on material, geometry, and electro(chemistry). The susceptibility of such steels to internal hydrogen embrittlement (IHE) and hydrogen environment embrittlement (HEE) limits their use in marine environments. The objective of this research is to develop the understanding necessary to design coated ultra high strength steels that resist HEE when stressed in marine environments. The cause of HEE is the establishment of high diffusible hydrogen concentrations (CH,diff) at the crack tip. There is a window of applied potentials (Eapplied) where susceptibility to HEE is reduced because CH,diff is reduced. However, Eapplied itself does not yield insight as to the exact conditions at the crack tip. Ohmic potential drop and electrochemical/chemical reactions in the crack can lead to a significantly different environment at the crack tip than on the surface. The issues that hinder understanding of HEE center on the capability to quantify and ultimately predict crack tip hydrogen concentrations (C H,Tip) relative to critical concentrations that trigger fracture as a function of Eapplied. CH,tip was characterized using a multi-pronged approach. Scaling laws were developed to enable measurements of E and pH in a scaled-up crack as a function of the scaling parameter, x2/G and Eapplied . Such measurements were correlated with CH,diff using an experimentally determined hydrogen uptake law based on first order absorption laws and trapping theory. CH,diff values were then used as inputs into existing micromechanical models for KTH and da/dtII to predict cracking susceptibility. The scientific contributions of this work include the

  2. An analytical model of hydrogen evolution and oxidation reactions on electrodes partially covered with a catalyst.

    Science.gov (United States)

    Kemppainen, Erno; Halme, Janne; Lund, Peter D

    2016-05-11

    Our previous theoretical study on the performance limits of the platinum (Pt) nanoparticle catalyst for the hydrogen evolution reaction (HER) had shown that the mass transport losses at a partially catalyst-covered planar electrode are independent of the catalyst loading. This suggests that the two-dimensional (2D) numerical model used could be simplified to a one-dimensional (1D) model to provide an easier but equally accurate description of the operation of these HER electrodes. In this article, we derive an analytical 1D model and show that it indeed gives results that are practically identical to the 2D numerical simulations. We discuss the general principles of the model and how it can be used to extend the applicability of existing electrochemical models of planar electrodes to low catalyst loadings suitable for operating photoelectrochemical devices under unconcentrated sunlight. Since the mass transport losses of the HER are often very sensitive to the H2 concentration, we also discuss the limiting current density of the hydrogen oxidation reaction (HOR) and how it is not necessarily independent of the reaction kinetics. The results give insight into the interplay of kinetic and mass-transport limitations at HER/HOR electrodes with implications for the design of kinetic experiments and the optimization of catalyst loadings in the photoelectrochemical cells.

  3. Preparation of Peracetic Acid from Acetic Acid and Hydrogen Peroxide: Experimentation and Modeling

    Institute of Scientific and Technical Information of China (English)

    赵雪冰; 张婷; 周玉杰; 刘德华

    2008-01-01

    Based on the kinetic equations and equilibrium constants, some mathematic models were developed for calculating peracetic acid (PAA) concentration, equilibrium conversion rate of hydrogen peroxide, etc. The effects of several parameters on PAA synthesis were investigated by experimentation and modeling. The equilibrium constants determined from the forward and reverse rate constants at 293, 303,313 and 323 K were 2.91, 2.81, 2.72 and 2.63, respectively. The models could predict the values of equilibrium concentration of PAA with average relative deviation of less than 10%. Both of the experimental and model-calculated results demonstrated that temperature and catalyst loading were the most important factors affecting the rate of PAA synthesis, but high temperature led to the decrease of equilibrium concentration of PAA. According to the model, the reaction could achieve equilibrium within 24 h when operated at 303 K with 1%~1.5%(ω) sulfuric acid as catalyst. Additionally, when using anhydrous acetic acid and 30% hydrogen peroxide to prepare PAA, the volumetric ratio of the two solutions should be in the range of 1.2~1.5 in order to obtain the highest equilibrium concentration of PAA. This study can serve as a step towards the further optimization of PAA synthesis and some other related investigations.

  4. Dynamic Modeling of Hydrogen Sulfide within Enclosed Environments in Biosolids Recovery Facilities.

    Science.gov (United States)

    Matos, Rita Ventura; Matias, Natércia; Ferreira, Filipa; Matos, José Saldanha

    2016-12-01

    Hydrogen sulfide emissions from wastewater affect human health and equipment durability, thus presenting a complex issue for utilities. Several VOC emission models have been used before to predict H2S in collection systems and water resources recovery operations, even if with restrictions. By contrast, fewer studies focus on biosolids emissions and modelling. This paper presents a dynamic modelling approach to predict H2S concentration in a tank headspace of a wastewater biosolids recovery facility. Data from one of the largest Portuguese water resources recovery facilities was collected under different facility operating modes. The developed model adequately predicted H2S concentration, with R2 values of 0.89 and 0.78, for different periods of the year, thus showing how modelling may reliably contribute to utility operation decisions.

  5. 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.

  6. Hydrogen/Oxygen Reactions at High Pressures and Intermediate Temperatures: Flow Reactor Experiments and Kinetic Modeling

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Glarborg, Peter

    A series of experimental and numerical investigations into hydrogen oxidation at high pressures and intermediate temperatures has been conducted. The experiments were carried out in a high pressure laminar flow reactor at 50 bar pressure and a temperature range of 600–900 K. The equivalence ratio......, ignition occurs at the temperature of 775–800 K. In general, the present model provides a good agreement with the measurements in the flow reactor and with recent data on laminar burning velocity and ignition delay time.......A series of experimental and numerical investigations into hydrogen oxidation at high pressures and intermediate temperatures has been conducted. The experiments were carried out in a high pressure laminar flow reactor at 50 bar pressure and a temperature range of 600–900 K. The equivalence ratio......, the mechanism is used to simulate published data on ignition delay time and laminar burning velocity of hydrogen. The flow reactor results show that at reducing, stoichiometric, and oxidizing conditions, conversion starts at temperatures of 750–775 K, 800–825 K, and 800–825 K, respectively. In oxygen atmosphere...

  7. Introduction of hydrogen in the Norwegian energy system. NorWays - Regional model analysis

    Energy Technology Data Exchange (ETDEWEB)

    Rosenberg, Eva; Fidje, Audun; Espegren, Kari Aamodt

    2008-12-15

    The overall aim of the NorWays project has been to provide decision support for the introduction of hydrogen as an energy carrier in the Norwegian energy system. The NorWays project is a research project funded by the Research Council of Norway. An important task has been to develop alternative scenarios and identifying market segments and regions of the Norwegian energy system where hydrogen may play a significant role. The main scenarios in the project have been: Reference: Based on the assumptions of World Energy Outlook with no new transport technologies; HyWays: Basic assumptions with technology costs (H{sub 2}) based on results from the HyWays project; No tax: No taxes on transport energy ('revenue neutral'); CO{sub 2} reduction: Reduced CO{sub 2} emissions by 75% in 2050. Three regional models have been developed and used to analyse the introduction of hydrogen as energy carrier in competition with other alternatives such as natural gas, electricity, district heating and bio fuels.The focus of the analysis has been on the transportation sector. (Author)

  8. Discrete kink dynamics in hydrogen-bonded chains: the one-component model.

    Science.gov (United States)

    Karpan, V M; Zolotaryuk, Y; Christiansen, P L; Zolotaryuk, A V

    2002-12-01

    We study topological solitary waves (kinks and antikinks) in a nonlinear one-dimensional Klein-Gordon chain with the on-site potential of a double-Morse type. This chain is used to describe the collective proton dynamics in quasi-one-dimensional networks of hydrogen bonds, where the on-site potential plays the role of the proton potential in the hydrogen bond. The system supports a rich variety of stationary kink solutions with different symmetry properties. We study the stability and bifurcation structure of all these stationary kink states. An exactly solvable model with a piecewise "parabola-constant" approximation of the double-Morse potential is suggested and studied analytically. The dependence of the Peierls-Nabarro potential on the system parameters is studied. Discrete traveling-wave solutions of a narrow permanent profile are shown to exist, depending on the anharmonicity of the Morse potential and the cooperativity of the hydrogen bond (the coupling constant of the interaction between nearest-neighbor protons).

  9. Mathematical Modelling of the Process of Tungsten Fluorides Reduction by Hydrogen

    Directory of Open Access Journals (Sweden)

    Brendakov Roman

    2016-01-01

    Full Text Available The process of tungsten fluorides reduction by hydrogen is a component part of Fluoride technology of tungsten conversion. Nowadays the researchers are definitely interested in studying this process. It is connected with common use of metal tungsten products in different sectors of the economy, which is the result of unique qualities of this metal. With the help of physical and mathematical modelling of the process of tungsten hexafluoride reduction by hydrogen, it becomes possible to create an import substitution technology of metal tungsten conversion. Fluoride technology of tungsten conversion allows putting different coverings and make tungsten products of different shapes, which is impossible to get traditionally. The process of tungsten fluorides reduction by hydrogen can be referred to CVD processes (Chemical Vapor Deposition. Common use of CVD technologies for getting metal products and coverings is limited by definite problems, connected with access difficulties to initial components of research and the lack of information about their basic thermal characteristics. Therefore, mathematical description of the initial components mass-moving process, which provides with optimal value of their concentration in gas flow and in precipitation zone, is a question of current importance.

  10. A collisional radiative model for caesium and its application to an RF source for negative hydrogen ions

    Science.gov (United States)

    Wünderlich, D.; Wimmer, C.; Friedl, R.

    2015-04-01

    A collisional radiative (CR) model for caesium atoms in low-temperature, low-pressure hydrogen-caesium plasmas is introduced. This model includes the caesium ground state, 14 excited states, the singly charged caesium ion and the negative hydrogen ion. The reaction probabilities needed as input are based on data from the literature, using some scaling and extrapolations. Additionally, new cross sections for electron collision ionization and three-body recombination have been calculated. The relevance of mutual neutralization of positive caesium ions and negative hydrogen ions is highlighted: depending on the densities of the involved particle species, this excitation channel can have a significant influence on the population densities of excited states in the caesium atom. This strong influence is successfully verified by optical emission spectroscopy measurements performed at the IPP prototype negative hydrogen ion source for ITER NBI. As a consequence, population models for caesium in electronegative low-temperature, low-pressure hydrogen-caesium plasmas need to take into account the mutual neutralization process. The present CR model is an example for such models and represents an important prerequisite for deducing the total caesium density in surface production based negative hydrogen ion sources.

  11. A collisional radiative model for caesium and its application to an RF source for negative hydrogen ions

    Energy Technology Data Exchange (ETDEWEB)

    Wünderlich, D., E-mail: dirk.wuenderlich@ipp.mpg.de; Wimmer, C. [Max-Planck-Institut für Plasmaphysik, Boltzmannstr. 2, 85748 Garching (Germany); Friedl, R. [AG Experimentelle Plasmaphysik, Universität Augsburg, 86135 Augsburg (Germany)

    2015-04-08

    A collisional radiative (CR) model for caesium atoms in low-temperature, low-pressure hydrogen-caesium plasmas is introduced. This model includes the caesium ground state, 14 excited states, the singly charged caesium ion and the negative hydrogen ion. The reaction probabilities needed as input are based on data from the literature, using some scaling and extrapolations. Additionally, new cross sections for electron collision ionization and three-body recombination have been calculated. The relevance of mutual neutralization of positive caesium ions and negative hydrogen ions is highlighted: depending on the densities of the involved particle species, this excitation channel can have a significant influence on the population densities of excited states in the caesium atom. This strong influence is successfully verified by optical emission spectroscopy measurements performed at the IPP prototype negative hydrogen ion source for ITER NBI. As a consequence, population models for caesium in electronegative low-temperature, low-pressure hydrogen-caesium plasmas need to take into account the mutual neutralization process. The present CR model is an example for such models and represents an important prerequisite for deducing the total caesium density in surface production based negative hydrogen ion sources.

  12. Optimization of hydrogen stations in Florida using the Flow-Refueling Location Model

    Energy Technology Data Exchange (ETDEWEB)

    Kuby, Michael; Kim, Jong-Geun [School of Geographical Sciences, Arizona State University, Tempe, AZ 85287-5302 (United States); Lines, Lee [Department of Environmental Studies, Rollins College, 1000 Holt Ave., Box 2753, Winter Park, FL 32789-4499 (United States); Schultz, Ronald; Xie, Zhixiao [Department of Geosciences, Florida Atlantic University, Boca Raton, FL 33431 (United States); Lim, Seow [Salt River Project, 1521 N. Project Drive, Tempe, AZ 85281-1298 (United States)

    2009-08-15

    This paper develops and applies a model that locates hydrogen stations to refuel the maximum volume of vehicle flows. Inputs to the model include a road network with average speeds; the origin-destination flow volumes between each origin and destination; a maximum driving range between refueling stops; and the number of stations to build. The Flow-Refueling Location Model maximizes the flow volumes that can be refueled, measured either in number of trips or vehicle-miles traveled. Geographic Information Systems and heuristic algorithms are integrated in a spatial decision support system that researchers can use to develop data, enter assumptions, analyze scenarios, evaluate tradeoffs, and map results. For the Florida Hydrogen Initiative, we used this model to investigate strategies for rolling out an initial refueling infrastructure in Florida at two different scales of analysis: metropolitan Orlando and statewide. By analyzing a variety of scenarios at both scales of analysis, we identify a robust set of stations that perform well under a variety of assumptions, and develop a strategy for phasing in clustered and connecting stations in several stages or tiers. (author)

  13. Model creation and electronic structure calculation of amorphous hydrogenated boron carbide

    Science.gov (United States)

    Belhadj Larbi, Mohammed

    Boron-rich solids are of great interest for many applications, particularly, amorphous hydrogenated boron carbide (a-BC:H) thin films are a leading candidate for numerous applications such as: heterostructure materials, neutron detectors, and photovoltaic energy conversion. Despite this importance, the local structural properties of these materials are not well-known, and very few theoretical studies for this family of disordered solids exist in the literature. In order to optimize this material for its potential applications the structure property relationships need to be discovered. We use a hybrid method in this endeavor---which is to the best of our knowledge the first in the literature---to model and calculate the electronic structure of amorphous hydrogenated boron carbide (a-BC:H). A combination of classical molecular dynamics using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and ab initio quantum mechanical simulations using the Vienna ab initio simulation package (VASP) have been conducted to create geometry optimized models that consist of a disordered hydrogenated twelve-vertex boron carbide icosahedra, with hydrogenated carbon cross-linkers. Then, the density functional theory (DFT) based orthogonalized linear combination of atomic orbitals (OLCAO) method was used to calculate the total and partial density of states (TDOS, PDOS), the complex dielectric function epsilon, and the radial pair distribution function (RPDF). The RPDF data stand as predictions that may be compared with future experimental electron or neutron diffraction data. The electronic structure simulations were not able to demonstrate a band gap of the same nature as that seen in prior experimental work, a general trend of the composition-properties relationship was established. The content of hydrogen and boron was found to be directly proportional to the decrease in the number of available states near the fermi energy, and inversely proportional to the

  14. Environmental fatigue of an Al-Li-Cu alloy. Part 3: Modeling of crack tip hydrogen damage

    Science.gov (United States)

    Piascik, Robert S.; Gangloff, Richard P.

    1992-01-01

    Environmental fatigue crack propagation rates and microscopic damage modes in Al-Li-Cu alloy 2090 (Parts 1 and 2) are described by a crack tip process zone model based on hydrogen embrittlement. Da/dN sub ENV equates to discontinuous crack advance over a distance, delta a, determined by dislocation transport of dissolved hydrogen at plastic strains above a critical value; and to the number of load cycles, delta N, required to hydrogenate process zone trap sites that fracture according to a local hydrogen concentration-tensile stress criterion. Transgranular (100) cracking occurs for process zones smaller than the subgrain size, and due to lattice decohesion or hydride formation. Intersubgranular cracking dominates when the process zone encompasses one or more subgrains so that dislocation transport provides hydrogen to strong boundary trapping sites. Multi-sloped log da/dN-log delta K behavior is produced by process zone plastic strain-hydrogen-microstructure interactions, and is determined by the DK dependent rates and proportions of each parallel cracking mode. Absolute values of the exponents and the preexponential coefficients are not predictable; however, fractographic measurements theta sub i coupled with fatigue crack propagation data for alloy 2090 established that the process zone model correctly describes fatigue crack propagation kinetics. Crack surface films hinder hydrogen uptake and reduce da/dN and alter the proportions of each fatigue crack propagation mode.

  15. Discovery of Novel Complex Metal Hydrides for Hydrogen Storage through Molecular Modeling and Combinatorial Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lesch, David A; Adriaan Sachtler, J.W. J.; Low, John J; Jensen, Craig M; Ozolins, Vidvuds; Siegel, Don; Harmon, Laurel

    2011-02-14

    UOP LLC, a Honeywell Company, Ford Motor Company, and Striatus, Inc., collaborated with Professor Craig Jensen of the University of Hawaii and Professor Vidvuds Ozolins of University of California, Los Angeles on a multi-year cost-shared program to discover novel complex metal hydrides for hydrogen storage. This innovative program combined sophisticated molecular modeling with high throughput combinatorial experiments to maximize the probability of identifying commercially relevant, economical hydrogen storage materials with broad application. A set of tools was developed to pursue the medium throughput (MT) and high throughput (HT) combinatorial exploratory investigation of novel complex metal hydrides for hydrogen storage. The assay programs consisted of monitoring hydrogen evolution as a function of temperature. This project also incorporated theoretical methods to help select candidate materials families for testing. The Virtual High Throughput Screening served as a virtual laboratory, calculating structures and their properties. First Principles calculations were applied to various systems to examine hydrogen storage reaction pathways and the associated thermodynamics. The experimental program began with the validation of the MT assay tool with NaAlH4/0.02 mole Ti, the state of the art hydrogen storage system given by decomposition of sodium alanate to sodium hydride, aluminum metal, and hydrogen. Once certified, a combinatorial 21-point study of the NaAlH4 LiAlH4Mg(AlH4)2 phase diagram was investigated with the MT assay. Stability proved to be a problem as many of the materials decomposed during synthesis, altering the expected assay results. This resulted in repeating the entire experiment with a mild milling approach, which only temporarily increased capacity. NaAlH4 was the best performer in both studies and no new mixed alanates were observed, a result consistent with the VHTS. Powder XRD suggested that the reverse reaction, the regeneration of the

  16. Discovery of Novel Complex Metal Hydrides for Hydrogen Storage through Molecular Modeling and Combinatorial Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lesch, David A; Adriaan Sachtler, J.W. J.; Low, John J; Jensen, Craig M; Ozolins, Vidvuds; Siegel, Don; Harmon, Laurel

    2011-02-14

    UOP LLC, a Honeywell Company, Ford Motor Company, and Striatus, Inc., collaborated with Professor Craig Jensen of the University of Hawaii and Professor Vidvuds Ozolins of University of California, Los Angeles on a multi-year cost-shared program to discover novel complex metal hydrides for hydrogen storage. This innovative program combined sophisticated molecular modeling with high throughput combinatorial experiments to maximize the probability of identifying commercially relevant, economical hydrogen storage materials with broad application. A set of tools was developed to pursue the medium throughput (MT) and high throughput (HT) combinatorial exploratory investigation of novel complex metal hydrides for hydrogen storage. The assay programs consisted of monitoring hydrogen evolution as a function of temperature. This project also incorporated theoretical methods to help select candidate materials families for testing. The Virtual High Throughput Screening served as a virtual laboratory, calculating structures and their properties. First Principles calculations were applied to various systems to examine hydrogen storage reaction pathways and the associated thermodynamics. The experimental program began with the validation of the MT assay tool with NaAlH4/0.02 mole Ti, the state of the art hydrogen storage system given by decomposition of sodium alanate to sodium hydride, aluminum metal, and hydrogen. Once certified, a combinatorial 21-point study of the NaAlH4 LiAlH4Mg(AlH4)2 phase diagram was investigated with the MT assay. Stability proved to be a problem as many of the materials decomposed during synthesis, altering the expected assay results. This resulted in repeating the entire experiment with a mild milling approach, which only temporarily increased capacity. NaAlH4 was the best performer in both studies and no new mixed alanates were observed, a result consistent with the VHTS. Powder XRD suggested that the reverse reaction, the regeneration of the

  17. Development of sump model for containment hydrogen distribution calculations using CFD code

    Energy Technology Data Exchange (ETDEWEB)

    Ravva, Srinivasa Rao, E-mail: srini@aerb.gov.in [Indian Institute of Technology-Bombay, Mumbai (India); Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai (India); Iyer, Kannan N. [Indian Institute of Technology-Bombay, Mumbai (India); Gaikwad, A.J. [Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai (India)

    2015-12-15

    Highlights: • Sump evaporation model was implemented in FLUENT using three different approaches. • Validated the implemented sump evaporation models against TOSQAN facility. • It was found that predictions are in good agreement with the data. • Diffusion based model would be able to predict both condensation and evaporation. - Abstract: Computational Fluid Dynamics (CFD) simulations are necessary for obtaining accurate predictions and local behaviour for carrying out containment hydrogen distribution studies. However, commercially available CFD codes do not have all necessary models for carrying out hydrogen distribution analysis. One such model is sump or suppression pool evaporation model. The water in the sump may evaporate during the accident progression and affect the mixture concentrations in the containment. Hence, it is imperative to study the sump evaporation and its effect. Sump evaporation is modelled using three different approaches in the present work. The first approach deals with the calculation of evaporation flow rate and sump liquid temperature and supplying these quantities through user defined functions as boundary conditions. In this approach, the mean values of the domain are used. In the second approach, the mass, momentum, energy and species sources arise due to the sump evaporation are added to the domain through user defined functions. Cell values adjacent to the sump interface are used in this. Heat transfer between gas and liquid is calculated automatically by the code itself. However, in these two approaches, the evaporation rate was computed using an experimental correlation. In the third approach, the evaporation rate is directly estimated using diffusion approximation. The performance of these three models is compared with the sump behaviour experiment conducted in TOSQAN facility.Classification: K. Thermal hydraulics.

  18. Modelling of methanol-to-hydrogen steam reforming with a heat flux distributed along a microchannel

    Science.gov (United States)

    Kuznetsov, V. V.; Kozlov, S. P.

    2008-09-01

    The flow of reacting mixture of methanol and steam in a 2D microslot was studied numerically at activation of the reactions on the channel wall. This modelling was carried out in the framework of Navier — Stokes equations for a laminar flow of multicomponent compressible gas. Correlations between thermal, diffusion, and physical-chemical processes were studied under the conditions of intense endothermic reaction and external heat supply distributed along the channel. It is shown that not only the amount of heat supplied to the reaction zone is essential, but also the mode of heat supply along the channel length is important, which allows optimization of the compact reactor for hydrogen production.

  19. Model independent determination of the muonic hydrogen Lamb shift and proton radius

    CERN Document Server

    Peset, Clara

    2014-01-01

    We obtain a model independent expression for the muonic hydrogen Lamb shift. This expression includes the leading logarithmic ${\\cal O}(m_{\\mu}\\alpha^6)$ terms, as well as the leading ${\\cal O}(m_{\\mu}\\alpha^5 \\frac{m_{\\mu}^2}{m_{\\rho}^2})$ hadronic effects. The latter are controlled by the chiral theory, which allows for their model independent determination. In this paper we give the missing piece for their complete expression including the pion and Delta particles. Out of this analysis and the experimental measurement of the muonic hydrogen Lamb shift we determine the electromagnetic proton radius: $r_p=0.8433(17)$ fm. This number is at 6.4$\\sigma$ variance with respect to the CODATA value. The accuracy of our result is limited by uncomputed terms of ${\\cal O}(m_{\\mu}\\alpha^5\\frac{m_{\\mu}^3}{m_{\\rho}^3},m_{\\mu}\\alpha^6)$. This parametric control of the uncertainties allows us to obtain a model independent determination of the error, which is dominated by hadronic effects.

  20. Model-independent determination of the Lamb shift in muonic hydrogen and the proton radius

    Energy Technology Data Exchange (ETDEWEB)

    Peset, Clara; Pineda, Antonio [Universitat Autonoma de Barcelona, Dept. of Physics and IFAE, Barcelona (Spain)

    2015-03-01

    We obtain a model-independent expression for the Lamb shift in muonic hydrogen. This expression includes the leading logarithmic O(m{sub μ}α{sup 6}) terms, as well as the leading O(m{sub μ}α{sup 5}(m{sub μ}{sup 2})/(m{sub ρ}{sup 2})) hadronic effects. The latter are controlled by the chiral theory, which allows for their model-independent determination. In this paper we give the missing piece for their complete expression including the pion and Delta particles. Out of this analysis, and the experimental measurement of the Lamb shift in muonic hydrogen, we determine the electromagnetic proton radius: r{sub p}=0.8412(15) fm. This number is at 6.8σ variance with respect to the CODATA value. The accuracy of our result is limited by uncomputed terms of O(m{sub μ}α{sup 5}(m{sub μ}{sup 3})/(m{sub ρ}{sup 3}),m{sub μ}α{sup 6}). This parametric control of the uncertainties allows us to obtain a model-independent estimate of the error, which is dominated by hadronic effects. (orig.)

  1. Model of parameters controlling resistance of pipeline steels to hydrogen-induced cracking

    KAUST Repository

    Traidia, Abderrazak

    2014-01-01

    NACE MR0175/ISO 15156-2 standard provides test conditions and acceptance criteria to evaluate the resistance of carbon and low-alloy steels to hydrogen-induced cracking (HIC). The second option proposed by this standard offers a large flexibility on the choice of test parameters (pH, H2S partial pressure, and test duration), with zero tolerance to HIC initiation as an acceptance condition. The present modeling work is a contribution for a better understanding on how the test parameters and inclusion size can influence HIC initiation, and is therefore of potential interest for both steel makers and endusers. A model able to link the test operating parameters (pH, partial pressure of H2S, and temperature) to the maximum hydrogen pressure generated in the microstructural defects is proposed. The model results are then used to back calculate the minimum fracture toughness below which HIC extends. A minimum fracture toughness of 400 MPa√mm, at the segregation zone, prevents HIC occurrence and leads to successfully pass the HIC qualification test, even under extreme test conditions. The computed results show that the maximum generated pressure can reach up to 1,500 MPa. The results emphasize that the H2S partial pressure and test temperature can both have a strong influence on the final test results, whereas the influence of the pH of the test solution is less significant. © 2014, NACE International.

  2. Development of Detonation Modeling Capabilities for Rocket Test Facilities: Hydrogen-Oxygen-Nitrogen Mixtures

    Science.gov (United States)

    Allgood, Daniel C.

    2016-01-01

    The objective of the presented work was to develop validated computational fluid dynamics (CFD) based methodologies for predicting propellant detonations and their associated blast environments. Applications of interest were scenarios relevant to rocket propulsion test and launch facilities. All model development was conducted within the framework of the Loci/CHEM CFD tool due to its reliability and robustness in predicting high-speed combusting flow-fields associated with rocket engines and plumes. During the course of the project, verification and validation studies were completed for hydrogen-fueled detonation phenomena such as shock-induced combustion, confined detonation waves, vapor cloud explosions, and deflagration-to-detonation transition (DDT) processes. The DDT validation cases included predicting flame acceleration mechanisms associated with turbulent flame-jets and flow-obstacles. Excellent comparison between test data and model predictions were observed. The proposed CFD methodology was then successfully applied to model a detonation event that occurred during liquid oxygen/gaseous hydrogen rocket diffuser testing at NASA Stennis Space Center.

  3. First-Principles Modeling of Hydrogen Storage in Metal Hydride Systems

    Energy Technology Data Exchange (ETDEWEB)

    J. Karl Johnson

    2011-05-20

    The objective of this project is to complement experimental efforts of MHoCE partners by using state-of-the-art theory and modeling to study the structure, thermodynamics, and kinetics of hydrogen storage materials. Specific goals include prediction of the heats of formation and other thermodynamic properties of alloys from first principles methods, identification of new alloys that can be tested experimentally, calculation of surface and energetic properties of nanoparticles, and calculation of kinetics involved with hydrogenation and dehydrogenation processes. Discovery of new metal hydrides with enhanced properties compared with existing materials is a critical need for the Metal Hydride Center of Excellence. New materials discovery can be aided by the use of first principles (ab initio) computational modeling in two ways: (1) The properties, including mechanisms, of existing materials can be better elucidated through a combined modeling/experimental approach. (2) The thermodynamic properties of novel materials that have not been made can, in many cases, be quickly screened with ab initio methods. We have used state-of-the-art computational techniques to explore millions of possible reaction conditions consisting of different element spaces, compositions, and temperatures. We have identified potentially promising single- and multi-step reactions that can be explored experimentally.

  4. A model for hydrogen sulfide poisoning in proton exchange membrane fuel cells

    Science.gov (United States)

    Shah, A. A.; Walsh, F. C.

    A polymer-electrolyte fuel cell model that incorporates the effects of hydrogen sulfide contaminant on performance is developed. The model is transient, fully two-phase and non-isothermal and includes a complex kinetic mechanism to describe the electrode reactions. Comparisons between the simulation results and data in the literature demonstrate that known trends are well captured. The effects of temperature and relative humidity variations in the anode stream are investigated, with further comparisons to experimental data and a proposed explanation for the nonlinear behaviour observed in the experiments of Mohtadi et al. [R. Mohatadi, W.-K. Lee, J. van Zee, Appl. Catal. B 56 (2005) 37-42)]. Extensions to the model and future work are discussed.

  5. Commentary on the Liquid Metallic Hydrogen Model of the Sun: Insight Relative to Coronal Holes, Sunspots, and Solar Activity

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-04-01

    Full Text Available While mankind will always remain unable to sample the interior of the Sun, the presence of sunspots and coronal holes can provide clues as to its subsurface structure. Insight relative to the solar body can also be gained by recognizing that the Sun must exist in the condensed state and support a discrete lattice structure, as required for the production of its continuous spectrum. In this regard, the layered liquid metallic hydrogen lattice advanced as a condensed model of the Sun (Robitaille P.M. Liquid Metallic Hydrogen: A Building Block for the Liquid Sun. Progr. Phys ., 2011, v. 3, 60–74; Robitaille P.M. Liquid Metallic Hydrogen II: A Critical Assessment of Current and Primordial Helium Levels in Sun. Progr. Phys ., 2013, v. 2, 35–47; Robitaille J.C. and Robitaille P.M. Liquid Metallic Hydrogen III. Intercalation and Lattice Exclusion Versus Gravitational Settling and Their Consequences Relative to Internal Structure, Surface Activity, and Solar Winds in the Sun. Progr. Phys ., 2013, v. 2, in press provides the ability to add structure to the solar interior. This constitutes a significant advantage over the gaseous solar models. In fact, a layered liquid metallic hydrogen lattice and the associated intercalation of non-hydrogen elements can help to account for the position of sunspots and coronal holes. At the same time, this model provides a greater understanding of the mechanisms which drive solar winds and activity.

  6. Numerical modeling of gas mixing and bio-chemical transformations during underground hydrogen storage within the project H2STORE

    Science.gov (United States)

    Hagemann, B.; Feldmann, F.; Panfilov, M.; Ganzer, L.

    2015-12-01

    The change from fossil to renewable energy sources is demanding an increasing amount of storage capacities for electrical energy. A promising technological solution is the storage of hydrogen in the subsurface. Hydrogen can be produced by electrolysis using excessive electrical energy and subsequently converted back into electricity by fuel cells or engine generators. The development of this technology starts with adding small amounts of hydrogen to the high pressure natural gas grid and continues with the creation of pure underground hydrogen storages. The feasibility of hydrogen storage in depleted gas reservoirs is investigated in the lighthouse project H2STORE financed by the German Ministry for Education and Research. The joint research project has project members from the University of Jena, the Clausthal University of Technology, the GFZ Potsdam and the French National Center for Scientic Research in Nancy. The six sub projects are based on laboratory experiments, numerical simulations and analytical work which cover the investigation of mineralogical, geochemical, physio-chemical, sedimentological, microbiological and gas mixing processes in reservoir and cap rocks. The focus in this presentation is on the numerical modeling of underground hydrogen storage. A mathematical model was developed which describes the involved coupled hydrodynamic and microbiological effects. Thereby, the bio-chemical reaction rates depend on the kinetics of microbial growth which is induced by the injection of hydrogen. The model has been numerically implemented on the basis of the open source code DuMuX. A field case study based on a real German gas reservoir was performed to investigate the mixing of hydrogen with residual gases and to discover the consequences of bio-chemical reactions.

  7. A proposed model of factors influencing hydrogen fuel cell vehicle acceptance

    Science.gov (United States)

    Imanina, N. H. Noor; Kwe Lu, Tan; Fadhilah, A. R.

    2016-03-01

    Issues such as environmental problem and energy insecurity keep worsening as a result of energy use from household to huge industries including automotive industry. Recently, a new type of zero emission vehicle, hydrogen fuel cell vehicle (HFCV) has received attention. Although there are argues on the feasibility of hydrogen as the future fuel, there is another important issue, which is the acceptance of HFCV. The study of technology acceptance in the early stage is a vital key for a successful introduction and penetration of a technology. This paper proposes a model of factors influencing green vehicle acceptance, specifically HFCV. This model is built base on two technology acceptance theories and other empirical studies of vehicle acceptance. It aims to provide a base for finding the key factors influencing new sustainable energy fuelled vehicle, HFCV acceptance which is achieved by explaining intention to accept HFCV. Intention is influenced by attitude, subjective norm and perceived behavioural control from Theory of Planned Behaviour and personal norm from Norm Activation Theory. In the framework, attitude is influenced by perceptions of benefits and risks, and social trust. Perceived behavioural control is influenced by government interventions. Personal norm is influenced by outcome efficacy and problem awareness.

  8. MODELING HYDROGEN PEROXIDE BLEACHING OF SODA PULP FROM OIL-PALM EMPTY FRUIT BUNCHES

    Directory of Open Access Journals (Sweden)

    Ana Ferrer

    2011-04-01

    Full Text Available The influence of the variables soda (0.5-3.0%, hydrogen peroxide (1.0-6.0% and time (1-5 h in the bleaching of soda pulp of empty fruit bunches (EFB from oil-palm, on the properties of bleached pulps, was studied. Polynomial and neural fuzzy models reproduced the results of brightness, kappa number, and viscosity of the pulps with errors less than 10%. By the simulation of the bleaching of pulp, using the polynomial and neural fuzzy models, it was possible to find optimal values of operating variables, so that the properties of bleached pulps differed only slightly from their best values and yet it was possible to save chemical reagents, energy, and plant size, operating with lower values of operating variables. Thus, operating with 1.13% soda concentration and 2.25% hydrogen peroxide concentration for 3 hours, a pulp with a brightness of 75.1% (8.1% below the maximum and a viscosity of 740 mL/g (10.4% less than the maximum value, was obtained.

  9. Hydrogen production by reforming of liquid hydrocarbons in a membrane reactor for portable power generation-Model simulations

    Science.gov (United States)

    Damle, Ashok S.

    One of the most promising technologies for lightweight, compact, portable power generation is proton exchange membrane (PEM) fuel cells. PEM fuel cells, however, require a source of pure hydrogen. Steam reforming of hydrocarbons in an integrated membrane reactor has potential to provide pure hydrogen in a compact system. In a membrane reactor process, the thermal energy needed for the endothermic hydrocarbon reforming may be provided by combustion of the membrane reject gas. The energy efficiency of the overall hydrogen generation is maximized by controlling the hydrogen product yield such that the heat value of the membrane reject gas is sufficient to provide all of the heat necessary for the integrated process. Optimization of the system temperature, pressure and operating parameters such as net hydrogen recovery is necessary to realize an efficient integrated membrane reformer suitable for compact portable hydrogen generation. This paper presents results of theoretical model simulations of the integrated membrane reformer concept elucidating the effect of operating parameters on the extent of fuel conversion to hydrogen and hydrogen product yield. Model simulations indicate that the net possible hydrogen product yield is strongly influenced by the efficiency of heat recovery from the combustion of membrane reject gas and from the hot exhaust gases. When butane is used as a fuel, a net hydrogen recovery of 68% of that stoichiometrically possible may be achieved with membrane reformer operation at 600 °C (873 K) temperature and 100 psig (0.791 MPa) pressure provided 90% of available combustion and exhaust gas heat is recovered. Operation at a greater pressure or temperature provides a marginal improvement in the performance whereas operation at a significantly lower temperature or pressure will not be able to achieve the optimal hydrogen yield. Slightly higher, up to 76%, net hydrogen recovery is possible when methanol is used as a fuel due to the lower heat

  10. Metabolic Engineering and Modeling of Metabolic Pathways to Improve Hydrogen Production by Photosynthetic Bacteria

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Navid, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-12-19

    traits act as the biocatalysts of the process designed to both enhance the system efficiency of CO2 fixation and the net hydrogen production rate. Additionally we applied metabolic engineering approaches guided by computational modeling for the chosen model microorganisms to enable efficient hydrogen production.

  11. Model development and experimental validation of capnophilic lactic fermentation and hydrogen synthesis by Thermotoga neapolitana.

    Science.gov (United States)

    Pradhan, Nirakar; Dipasquale, Laura; d'Ippolito, Giuliana; Fontana, Angelo; Panico, Antonio; Pirozzi, Francesco; Lens, Piet N L; Esposito, Giovanni

    2016-08-01

    The aim of the present study was to develop a kinetic model for a recently proposed unique and novel metabolic process called capnophilic (CO2-requiring) lactic fermentation (CLF) pathway in Thermotoga neapolitana. The model was based on Monod kinetics and the mathematical expressions were developed to enable the simulation of biomass growth, substrate consumption and product formation. The calibrated kinetic parameters such as maximum specific uptake rate (k), semi-saturation constant (kS), biomass yield coefficient (Y) and endogenous decay rate (kd) were 1.30 h(-1), 1.42 g/L, 0.1195 and 0.0205 h(-1), respectively. A high correlation (>0.98) was obtained between the experimental data and model predictions for both model validation and cross validation processes. An increase of the lactate production in the range of 40-80% was obtained through CLF pathway compared to the classic dark fermentation model. The proposed kinetic model is the first mechanistically based model for the CLF pathway. This model provides useful information to improve the knowledge about how acetate and CO2 are recycled back by Thermotoga neapolitana to produce lactate without compromising the overall hydrogen yield.

  12. Multiphysics phase field modeling of hydrogen diffusion and delta-hydride precipitation in alpha-zirconium

    Science.gov (United States)

    Jokisaari, Andrea M.

    Hydride precipitation in zirconium is a significant factor limiting the lifetime of nuclear fuel cladding, because hydride microstructures play a key role in the degradation of fuel cladding. However, the behavior of hydrogen in zirconium has typically been modeled using mean field approaches, which do not consider microstructural evolution. This thesis describes a quantitative microstructural evolution model for the alpha-zirconium/delta-hydride system and the associated numerical methods and algorithms that were developed. The multiphysics, phase field-based model incorporates CALPHAD free energy descriptions, linear elastic solid mechanics, and classical nucleation theory. A flexible simulation software implementing the model, Hyrax, is built on the Multiphysics Object Oriented Simulation Environment (MOOSE) finite element framework. Hyrax is open-source and freely available; moreover, the numerical methods and algorithms that have been developed are generalizable to other systems. The algorithms are described in detail, and verification studies for each are discussed. In addition, analyses of the sensitivity of the simulation results to the choice of numerical parameters are presented. For example, threshold values for the CALPHAD free energy algorithm and the use of mesh and time adaptivity when employing the nucleation algorithm are studied. Furthermore, preliminary insights into the nucleation behavior of delta-hydrides are described. These include a) the sensitivities of the nucleation rate to temperature, interfacial energy, composition and elastic energy, b) the spatial variation of the nucleation rate around a single precipitate, and c) the effect of interfacial energy and nucleation rate on the precipitate microstructure. Finally, several avenues for future work are discussed. Topics encompass the terminal solid solubility hysteresis of hydrogen in zirconium and the effects of the alpha/delta interfacial energy, as well as thermodiffusion, plasticity

  13. Hydrogen-rich gas production via CaO sorption-enhanced steam gasification of rice husk: a modelling study.

    Science.gov (United States)

    Beheshti, Sayyed Mohsen; Ghassemi, Hojat; Shahsavan-Markadeh, Rasoul; Fremaux, Sylvain

    2015-01-01

    Gasification is a thermochemical process in which solid or liquid fuels are transformed into synthesis gas through partial oxidation. In this paper, a kinetic model of rice husk gasification has been developed, which is interesting for the applications of the syngas produced. It is a zero-dimensional, steady-state model based on global reaction kinetic, empirical correlation of pyrolysis and is capable of predicting hydrogen yield in the presence of sorbent CaO. The model can also be used as a useful tool to investigate the influence of process parameters including steam/biomass ratio, CaO/fuel ratio (CaO/Fuel), and gasification temperature on hydrogen efficiency, CO2 capture ratio (CCR), and average carbonation conversion (Save). Similar to hydrogen formation, CCR also increases with increasing CaO/Fuel, but an opposite trend is exhibited in Save. Model predictions were compared with available data from the literature, which showed fairly good agreement.

  14. Microvascular Endothelial Dysfunction in Obesity Is Driven by Macrophage-Dependent Hydrogen Sulfide Depletion.

    Science.gov (United States)

    Candela, Joseph; Wang, Rui; White, Carl

    2017-05-01

    The function of perivascular adipose tissue as an anticontractile mediator in the microvasculature is lost during obesity. Obesity results in inflammation and recruitment of proinflammatory macrophages to the perivascular adipose tissue that is paralleled by depletion of the vasorelaxant signaling molecule hydrogen sulfide (H2S) in the vessel. The current objective was to assess the role of macrophages in determining vascular [H2S] and defining how this impinged on vasodilation. Contractility and [H2S] were measured in mesenteric resistance arterioles from lean and obese mice by using pressure myography and confocal microscopy, respectively. Vasodilation was impaired and smooth muscle and endothelial [H2S] decreased in vessels from obese mice compared with those from lean controls. Coculturing vessels from lean mice with macrophages from obese mice, or macrophage-conditioned media, recapitulated obese phenotypes in vessels. These effects were mediated by low molecular weight species and dependent on macrophage inducible nitric oxide synthase activity. The inducible nitric oxide synthase activity of perivascular adipose tissue-resident proinflammatory macrophages promotes microvascular endothelial dysfunction by reducing the bioavailability of H2S in the vessel. These findings support a model in which vascular H2S depletion underpins the loss of perivascular adipose tissue anticontractile function in obesity. © 2017 American Heart Association, Inc.

  15. Radial Basis Function Neural Networks-Based Modeling of the Membrane Separation Process: Hydrogen Recovery from Refinery Gases

    Institute of Scientific and Technical Information of China (English)

    Lei Wang; Cheng Shao; Hai Wang; Hong Wu

    2006-01-01

    Membrane technology has found wide applications in the petrochemical industry, mainly in the purification and recovery of the hydrogen resources. Accurate prediction of the membrane separation performance plays an important role in carrying out advanced process control (APC). For the first time, a soft-sensor model for the membrane separation process has been established based on the radial basis function (RBF) neural networks. The main performance parameters, i.e, permeate hydrogen concentration, permeate gas flux, and residue hydrogen concentration, are estimated quantitatively by measuring the operating temperature, feed-side pressure, permeate-side pressure, residue-side pressure, feed-gas flux, and feed-hydrogen concentration excluding flow structure, membrane parameters, and other compositions. The predicted results can gain the desired effects. The effectiveness of this novel approach lays a foundation for integrating control technology and optimizing the operation of the gas membrane separation process.

  16. Rate equations modeling for hydrogen inventory studies during a real tokamak material thermal cycle

    Energy Technology Data Exchange (ETDEWEB)

    Bonnin, X., E-mail: xavier.bonnin@iter.org [LSPM-CNRS, Université Paris 13, Sorbonne Paris Cité, 99 avenue Jean-Baptiste Clément, F-93430 Villetaneuse (France); Hodille, E. [IRFM, CEA-Cadarache, F-13108 St-Paul-Lez-Durance (France); Ning, N. [LSPM-CNRS, Université Paris 13, Sorbonne Paris Cité, 99 avenue Jean-Baptiste Clément, F-93430 Villetaneuse (France); Sang, C. [School of Physics and Optoelectronics Technology, Dalian University of Technology, Dalian 116024 (China); Grisolia, Ch. [IRFM, CEA-Cadarache, F-13108 St-Paul-Lez-Durance (France)

    2015-08-15

    Prediction and control of tritium inventory in plasma-facing components (PFCs) is a critical nuclear safety issue for ITER and future fusion devices. This goal can be achieved through rate equations models as presented here. We calibrate our models with thermal desorption spectrometry results to obtain a validated set of material parameters relevant to hydrogen inventory processes in bulk tungsten. The best fits are obtained with two intrinsic trap types, deep and shallow, and an extrinsic trap created by plasma irradiation and plastic deformation of the tungsten matrix associated with blister formation. We then consider a realistic cycle of plasma discharges consisting of 400 s of plasma exposure followed by a resting period of 1000 s, repeating for several hours. This cycle is then closed by a long “overnight” period, thus providing an estimate of the amount of tritium retained in the PFCs after a full day of standard operation.

  17. Ion channel stability and hydrogen bonding. Molecular modelling of channels formed by synthetic alamethicin analogues.

    Science.gov (United States)

    Breed, J; Kerr, I D; Molle, G; Duclohier, H; Sansom, M S

    1997-12-04

    Several analogues of the channel-forming peptaibol alamethicin have been demonstrated to exhibit faster switching between channel substates than does unmodified alamethicin. Molecular modelling studies are used to explore the possible molecular basis of these differences. Models of channels formed by alamethicin analogues were generated by restrained molecular dynamics in vacuo and refined by short molecular dynamics simulations with water molecules within and at either mouth of the channel. A decrease in backbone solvation was found to correlate with a decrease in open channel stability between alamethicin and an analogue in which all alpha-amino-isobutyric acid residues of alamethicin were replaced by leucine. A decrease in the extent of hydrogen-bonding at residue 7 correlates with lower open channel stabilities of analogues in which the glutamine at position 7 was replaced by smaller polar sidechains. These two observations indicate the importance of alamethicin/water H-bonds in stabilizing the open channel.

  18. On the comparison of stochastic model predictive control strategies applied to a hydrogen-based microgrid

    Science.gov (United States)

    Velarde, P.; Valverde, L.; Maestre, J. M.; Ocampo-Martinez, C.; Bordons, C.

    2017-03-01

    In this paper, a performance comparison among three well-known stochastic model predictive control approaches, namely, multi-scenario, tree-based, and chance-constrained model predictive control is presented. To this end, three predictive controllers have been designed and implemented in a real renewable-hydrogen-based microgrid. The experimental set-up includes a PEM electrolyzer, lead-acid batteries, and a PEM fuel cell as main equipment. The real experimental results show significant differences from the plant components, mainly in terms of use of energy, for each implemented technique. Effectiveness, performance, advantages, and disadvantages of these techniques are extensively discussed and analyzed to give some valid criteria when selecting an appropriate stochastic predictive controller.

  19. A model to predict the permeation of type IV hydrogen tanks

    Energy Technology Data Exchange (ETDEWEB)

    Bayle, Julien; Perreux, Dominique; Chapelle, David; Thiebaud, Frederic [MaHyTec, Dole (France); Nardin, Philippe [Franche Comte Univ. (France)

    2010-07-01

    In the frame of the certification process of the type IV hydrogen storage tanks MaHyTec aims to manufacture, this innovative SME is developing a numerical model dedicated to the study of permeation issues. Such an approach aims at avoiding complicated, time-consuming and expensive testing. Experimental results obtained under real conditions can moreover be significantly influenced by the scattering of material properties and liner dimensions. From simple testing on small-size flat membranes, the model allows to predict the gas diffusion flow through the whole structure by means of numerous parameters. On every step, theory can be compared with the results obtained from the samples. This document presents a brief review of the mathematical theory describing gas diffusion and the different aspects of the study for better understanding the proposed approach. (orig.)

  20. Experimental study and modelling of iron ore reduction by hydrogen; Etude experimentale et modelisation de la reduction du minerai de fer par l'hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, D

    2008-01-15

    In an effort to find new ways to drastically reduce the CO{sub 2} emissions from the steel industry (ULCOS project), the reduction of iron ore by pure hydrogen in a shaft furnace was investigated. The work consisted of literature, experimental, and modelling studies. The chemical reaction and its kinetics were analysed on the basis of thermogravimetric experiments and physicochemical characterizations of partially reduced samples. A specific kinetic model was designed, which simulates the successive reactions, the different steps of mass transport, and possible iron sintering, at the particle scale. Finally, a 2-dimensional numerical model of a shaft furnace was developed. It depicts the variation of the solid and gas temperatures and compositions throughout the reactor. One original feature of the model is using the law of additive characteristic times for calculating the reaction rates. This allowed us to handle both the particle and the reactor scale, while keeping reasonable calculation time. From the simulation results, the influence of the process parameters was assessed. Optimal operating conditions were concluded, which reveal the efficiency of the hydrogen process. (author)

  1. Catalytic Hydrogenation ofα,β-Epoxyketones to β-Hydroxy-ketones with Two Sulfinyl Analogues of Coenzyme NADH Models

    Institute of Scientific and Technical Information of China (English)

    XIE,Kun; GUI,Yi; LIU,You-Cheng; FU,Yao

    2007-01-01

    An efficient method for the selective hydrogenation of a series of α,β-epoxyketones to β-hydroxyketones using catalytic amount of two sulfinyl analogues of NAD+ model compounds is reported. The lack of any diastereoselectivily for the formation of β-hydroxyketones with optically pure sulfinyl analogue of NAD+ model supports the radical mechanism proposed previously.

  2. Assessing microbial competition in a hydrogen-based membrane biofilm reactor (MBfR) using multidimensional modeling.

    Science.gov (United States)

    Martin, Kelly J; Picioreanu, Cristian; Nerenberg, Robert

    2015-09-01

    The membrane biofilm reactor (MBfR) is a novel technology that safely delivers hydrogen to the base of a denitrifying biofilm via gas-supplying membranes. While hydrogen is an effective electron donor for denitrifying bacteria (DNB), it also supports sulfate-reducing bacteria (SRB) and methanogens (MET), which consume hydrogen and create undesirable by-products. SRB and MET are only competitive for hydrogen when local nitrate concentrations are low, therefore SRB and MET primarily grow near the base of the biofilm. In an MBfR, hydrogen concentrations are greatest at the base of the biofilm, making SRB and MET more likely to proliferate in an MBfR system than a conventional biofilm reactor. Modeling results showed that because of this, control of the hydrogen concentration via the intramembrane pressure was a key tool for limiting SRB and MET development. Another means is biofilm management, which supported both sloughing and erosive detachment. For the conditions simulated, maintaining thinner biofilms promoted higher denitrification fluxes and limited the presence of SRB and MET. The 2-d modeling showed that periodic biofilm sloughing helped control slow-growing SRB and MET. Moreover, the rough (non-flat) membrane assembly in the 2-d model provided a special niche for SRB and MET that was not represented in the 1-d model. This study compared 1-d and 2-d biofilm model applicability for simulating competition in counter-diffusional biofilms. Although more computationally expensive, the 2-d model captured important mechanisms unseen in the 1-d model. © 2015 Wiley Periodicals, Inc.

  3. Statistical theory for hydrogen bonding fluid system of A_aD_d type(Ⅲ):Equation of state and fluctuations

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The equation of the state of the hydrogen bonding fluid system of AaDd type is studied by the principle of statistical mechanics. The influences of hydrogen bonds on the equation of state of the system are obtained based on the change in volume due to hydrogen bonds. Moreover,the number density fluc-tuations of both molecules and hydrogen bonds as well as their spatial correlation property are inves-tigated. Furthermore,an equation describing relation between the number density correlation function of "molecules-hydrogen bonds" and that of molecules and hydrogen bonds is derived. As application,taking the van der Waals hydrogen bonding fluid as an example,we considered the effect of hydrogen bonds on its relevant statistical properties.

  4. Measurement and Modeling of Hydrogen Environment-Assisted Cracking in Monel K-500

    Science.gov (United States)

    Gangloff, Richard P.; Ha, Hung M.; Burns, James T.; Scully, John R.

    2014-08-01

    Hydrogen environment-assisted cracking (HEAC) of Monel K-500 is quantified using slow-rising stress intensity loading with electrical potential monitoring of small crack propagation and elastoplastic J-integral analysis. For this loading, with concurrent crack tip plastic strain and H accumulation, aged Monel K-500 is susceptible to intergranular HEAC in NaCl solution when cathodically polarized at -800 mVSCE ( E A, vs saturated calomel) and lower. Intergranular cracking is eliminated by reduced cathodic polarization more positive than -750 mVSCE. Crack tip diffusible H concentration rises, from near 0 wppm at E A of -765 mVSCE, with increasing cathodic polarization. This behavior is quantified by thermal desorption spectroscopy and barnacle cell measurements of hydrogen solubility vs overpotential for planar electrodes, plus measured-local crevice potential, and pH scaled to the crack tip. Using crack tip H concentration, excellent agreement is demonstrated between measurements and decohesion-based model predictions of the E A dependencies of threshold stress intensity and Stage II growth rate. A critical level of cathodic polarization must be exceeded for HEAC to occur in aged Monel K-500. The damaging-cathodic potential regime likely shifts more negative for quasi-static loading or increasing metallurgical resistance to HEAC.

  5. Experimental and Modeling Study on Reduction of Hematite Pellets by Hydrogen Gas

    Science.gov (United States)

    Kazemi, Mania; Pour, Mohsen Saffari; Sichen, Du

    2017-01-01

    Gaseous reduction by hydrogen was performed for three types of hematite pellets, two from industry and one prepared in the laboratory. The reduction mechanisms of the pellets were studied based on the morphologies of the partially reduced samples. Two mechanisms were found, the mechanisms of the two types of industrial pellets being very similar. The degree of reduction was followed as a function of time for each type of pellets. On the basis of the reaction mechanism of the industrial pellets, a mathematical model was developed. As a pioneer effort, the model combined the computational fluid dynamics approach for the flow and mass transfer in the gas phase with model of gas diffusion in the solid phase as well as the description of the chemical reaction at the reaction sites. The calculation results agreed well with the experimentally obtained reduction curves. The present work also emphasized the importance of evaluation of the reduction mechanisms and the properties of different types of iron ore pellets prior to developing a process model. While the present approach has established a good foundation for the dynamic modeling of the shaft reactor, more efforts are required to accomplish a realistic process model.

  6. Experimental and Modeling Study on Reduction of Hematite Pellets by Hydrogen Gas

    Science.gov (United States)

    Kazemi, Mania; Pour, Mohsen Saffari; Sichen, Du

    2017-04-01

    Gaseous reduction by hydrogen was performed for three types of hematite pellets, two from industry and one prepared in the laboratory. The reduction mechanisms of the pellets were studied based on the morphologies of the partially reduced samples. Two mechanisms were found, the mechanisms of the two types of industrial pellets being very similar. The degree of reduction was followed as a function of time for each type of pellets. On the basis of the reaction mechanism of the industrial pellets, a mathematical model was developed. As a pioneer effort, the model combined the computational fluid dynamics approach for the flow and mass transfer in the gas phase with model of gas diffusion in the solid phase as well as the description of the chemical reaction at the reaction sites. The calculation results agreed well with the experimentally obtained reduction curves. The present work also emphasized the importance of evaluation of the reduction mechanisms and the properties of different types of iron ore pellets prior to developing a process model. While the present approach has established a good foundation for the dynamic modeling of the shaft reactor, more efforts are required to accomplish a realistic process model.

  7. Modeling of hydrogen diffusion process at a blunt notch in zirconium

    Institute of Scientific and Technical Information of China (English)

    Xingqiao Ma; Sanqiang Shi; Senyang Hu; Chungho Woo; Longqing Chen

    2005-01-01

    The two-dimensional diffusion of interstitial hydrogen atoms in zirconium in a non-uniform stress field was simulated using the phase-field method. The interaction between hydrogen interstitials and the stress field was described by Khachaturyan's elastic theory. The Cahn-Hilliard diffusion equation was then solved by an explicit finite difference method. The result shows that hydrogen atoms diffuse to the high-tensile hydrostatic region near the tip of the notch. The content of hydrogen near the tip of the notch increases by 13%, while the stress distribution caused by hydrogen interstitials around the notch is modified by only 0.7%.

  8. Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho-para conversion on ETS-10 titanosilicate material.

    Science.gov (United States)

    Ricchiardi, Gabriele; Vitillo, Jenny G; Cocina, Donato; Gribov, Evgueni N; Zecchina, Adriano

    2007-06-07

    Hydrogen physisorption on porous high surface materials is investigated for the purpose of hydrogen storage and hydrogen separation, because of its simplicity and intrinsic reversibility. For these purposes, the understanding of the binding of dihydrogen to materials, of the structure of the adsorbed phase and of the ortho-para conversion during thermal and pressure cycles are crucial for the development of new hydrogen adsorbents. We report the direct observation by IR spectroscopic methods of structured hydrogen adsorption on a porous titanosilicate (ETS-10), with resolution of the kinetics of the ortho-para transition, and an interpretation of the structure of the adsorbed phase based on classical atomistic simulations. Distinct infrared signals of o- and p-H2 in different adsorbed states are measured, and the conversion of o- to p-H2 is monitored over a timescale of hours, indicating the presence of a catalyzed reaction. Hydrogen adsorption occurs in three different regimes characterized by well separated IR manifestations: at low pressures ordered 1:1 adducts with Na and K ions exposed in the channels of the material are formed, which gradually convert into ordered 2:1 adducts. Further addition of H2 occurs only through the formation of a disordered condensed phase. The binding enthalpy of the Na+-H2 1:1 adduct is of -8.7+/-0.1 kJ mol(-1), as measured spectroscopically. Modeling of the weak interaction of H2 with the materials requires an accurate force field with a precise description of both dispersion and electrostatics. A novel three body force field for molecular hydrogen is presented, based on the fitting of an accurate PES for the H2-H2 interaction to the experimental dipole polarizability and quadrupole moment. Molecular mechanics simulations of hydrogen adsorption at different coverages confirm the three regimes of adsorption and the structure of the adsorbed phase.

  9. Rovibrationally Resolved Time-Dependent Collisional-Radiative Model of Molecular Hydrogen and Its Application to a Fusion Detached Plasma

    Directory of Open Access Journals (Sweden)

    Keiji Sawada

    2016-12-01

    Full Text Available A novel rovibrationally resolved collisional-radiative model of molecular hydrogen that includes 4,133 rovibrational levels for electronic states whose united atom principal quantum number is below six is developed. The rovibrational X 1 Σ g + population distribution in a SlimCS fusion demo detached divertor plasma is investigated by solving the model time dependently with an initial 300 K Boltzmann distribution. The effective reaction rate coefficients of molecular assisted recombination and of other processes in which atomic hydrogen is produced are calculated using the obtained time-dependent population distribution.

  10. Jupiter models with improved ab initio hydrogen EOS (H-REOS.2)

    CERN Document Server

    Nettelmann, Nadine; Holst, Bastian; Redmer, Ronald

    2011-01-01

    The amount and distribution of heavy elements in Jupiter gives indications on the process of its formation and evolution. Core mass and metallicity predictions however depend on the equations of state used, and on model assumptions. We present an improved ab initio hydrogen equation of state, H-REOS.2 and compute the internal structure and thermal evolution of Jupiter within the standard three-layer approach. The advance over comparable previous Jupiter models (Nettelmann et al. 2008, ApJ 683, 1217) is that the new models are also consistent with the observed \\gtrsim 2 times solar heavy element abundances in Jupiter's atmosphere. Such models have a rock core mass Mcore=0-8 ME, total mass of heavy elements MZ=28-31 ME, a deep internal layer boundary at \\geq 4 Mbar, and a cooling time of 4.7 Gyrs when assuming homogeneous evolution. We also calculate two-layer models in the manner of Militzer et al. (2008), ApJ 688, L45, and find a comparable core mass but significantly higher envelope metallicity of 4.5 times ...

  11. A fresh look at dense hydrogen under pressure. IV. Two structural models on the road from paired to monatomic hydrogen, via a possible non-crystalline phase.

    Science.gov (United States)

    Labet, Vanessa; Hoffmann, Roald; Ashcroft, N W

    2012-02-21

    In this paper, we examine the transition from a molecular to monatomic solid in hydrogen over a wide pressure range. This is achieved by setting up two models in which a single parameter δ allows the evolution from a molecular structure to a monatomic one of high coordination. Both models are based on a cubic Bravais lattice with eight atoms in the unit cell; one belongs to space group Pa3, the other to space group R3m. In Pa3 one moves from effective 1-coordination, a molecule, to a simple cubic 6-coordinated structure but through a very special point (the golden mean is involved) of 7-coordination. In R3m, the evolution is from 1 to 4 and then to 3 to 6-coordinate. If one studies the enthalpy as a function of pressure as these two structures evolve (δ increases), one sees the expected stabilization of minima with increased coordination (moving from 1 to 6 to 7 in the Pa3 structure, for instance). Interestingly, at some specific pressures, there are in both structures relatively large regions of phase space where the enthalpy remains roughly the same. Although the structures studied are always higher in enthalpy than the computationally best structures for solid hydrogen - those emerging from the Pickard and Needs or McMahon and Ceperley numerical laboratories - this result is suggestive of the possibility of a microscopically non-crystalline or "soft" phase of hydrogen at elevated pressures, one in which there is a substantial range of roughly equi-enthalpic geometries available to the system. A scaling argument for potential dynamic stabilization of such a phase is presented.

  12. A feasible kinetic model for the hydrogen oxidation on ruthenium electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Rau, M.S.; Gennero de Chialvo, M.R. [Programa de Electroquimica Aplicada e Ingenieria Electroquimica (PRELINE), Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2829, 3000 Santa Fe (Argentina); Chialvo, A.C., E-mail: achialvo@fiq.unl.edu.a [Programa de Electroquimica Aplicada e Ingenieria Electroquimica (PRELINE), Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2829, 3000 Santa Fe (Argentina)

    2010-07-01

    The hydrogen oxidation reaction (hor) was studied on a polycrystalline ruthenium electrode in H{sub 2}SO{sub 4} solution at different rotation rates ({omega}). The experimental polarization curves recorded on steady state show the existence of a maximum current with a non-linear dependence of the current density on {omega}{sup 1/2}. On the basis of the Tafel-Heyrovsky-Volmer kinetic mechanism, coupled with a process of inhibition of active sites by the reversible electroadsorption of hydroxyl species, it was possible to appropriately describe the origin of the maximum current. The corresponding set of kinetic parameters was also calculated from the correlation of the experimental results with the proposed kinetic model.

  13. Impurity doping effects on the orbital thermodynamic properties of hydrogenated graphene, graphane, in Harrison model

    Science.gov (United States)

    Yarmohammadi, Mohsen

    2016-12-01

    Using the Harrison model and Green's function technique, impurity doping effects on the orbital density of states (DOS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of a monolayer hydrogenated graphene, chair-like graphane, are investigated. The effect of scattering between electrons and dilute charged impurities is discussed in terms of the self-consistent Born approximation. Our results show that the graphane is a semiconductor and its band gap decreases with impurity. As a remarkable point, comparatively EHC reaches almost linearly to Schottky anomaly and does not change at low temperatures in the presence of impurity. Generally, EHC and MS increases with impurity doping. Surprisingly, impurity doping only affects the salient behavior of py orbital contribution of carbon atoms due to the symmetry breaking.

  14. Thermodynamic modeling of hydrogen storage capacity in Mg-Na alloys.

    Science.gov (United States)

    Abdessameud, S; Mezbahul-Islam, M; Medraj, M

    2014-01-01

    Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

  15. Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys

    Directory of Open Access Journals (Sweden)

    S. Abdessameud

    2014-01-01

    Full Text Available Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

  16. Modeling of the steam hydrolysis in a two-step process for hydrogen production by solar concentrated energy

    Science.gov (United States)

    Valle-Hernández, Julio; Romero-Paredes, Hernando; Pacheco-Reyes, Alejandro

    2017-06-01

    In this paper the simulation of the steam hydrolysis for hydrogen production through the decomposition of cerium oxide is presented. The thermochemical cycle for hydrogen production consists of the endothermic reduction of CeO2 to lower-valence cerium oxide, at high temperature, where concentrated solar energy is used as a source of heat; and of the subsequent steam hydrolysis of the resulting cerium oxide to produce hydrogen. The modeling of endothermic reduction step was presented at the Solar Paces 2015. This work shows the modeling of the exothermic step; the hydrolysis of the cerium oxide (III) to form H2 and the corresponding initial cerium oxide made at lower temperature inside the solar reactor. For this model, three sections of the pipe where the reaction occurs were considered; the steam water inlet, the porous medium and the hydrogen outlet produced. The mathematical model describes the fluid mechanics; mass and energy transfer occurring therein inside the tungsten pipe. Thermochemical process model was simulated in CFD. The results show a temperature distribution in the solar reaction pipe and allow obtaining the fluid dynamics and the heat transfer within the pipe. This work is part of the project "Solar Fuels and Industrial Processes" from the Mexican Center for Innovation in Solar Energy (CEMIE-Sol).

  17. Learning probabilistic models of hydrogen bond stability from molecular dynamics simulation trajectories

    KAUST Repository

    Chikalov, Igor

    2011-02-15

    Background: Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. They form and break while a protein deforms, for instance during the transition from a non-functional to a functional state. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor.Methods: This paper describes inductive learning methods to train protein-independent probabilistic models of H-bond stability from molecular dynamics (MD) simulation trajectories of various proteins. The training data contains 32 input attributes (predictors) that describe an H-bond and its local environment in a conformation c and the output attribute is the probability that the H-bond will be present in an arbitrary conformation of this protein achievable from c within a time duration ?. We model dependence of the output variable on the predictors by a regression tree.Results: Several models are built using 6 MD simulation trajectories containing over 4000 distinct H-bonds (millions of occurrences). Experimental results demonstrate that such models can predict H-bond stability quite well. They perform roughly 20% better than models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a conformation. In most tests, about 80% of the 10% H-bonds predicted as the least stable are actually among the 10% truly least stable. The important attributes identified during the tree construction are consistent with previous findings.Conclusions: We use inductive learning methods to build protein-independent probabilistic models to study H-bond stability, and demonstrate that the models perform better than H-bond energy alone. 2011 Chikalov et al; licensee BioMed Central Ltd.

  18. Development of Efficient Flowsheet and Transient Modeling for Nuclear Heat Coupled Sulfur Iodine Cyclefor Hydrogen Production

    Energy Technology Data Exchange (ETDEWEB)

    Shripad T. Revankar; Nicholas R. Brown; Cheikhou Kane; Seungmin Oh

    2010-05-01

    The realization of the hydrogen as an energy carrier for future power sources relies on a practical method of producing hydrogen in large scale with no emission of green house gases. Hydrogen is an energy carrier which can be produced by a thermochemical water splitting process. The Sulfur-Iodine (SI) process is an example of a water splitting method using iodine and sulfur as recycling agents.

  19. Modelling studies to proper size a hydrogen generator for fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Maggio, G.; Recupero, V.; Di Leonardo, R.; Lagana, M. [Istituto CNR-TAE, Lucia, Messina (Italy)

    1996-12-31

    Based upon an extensive survey of literature a mathematical model has been developed to study the temperature profile along the catalytic bed of a reactor for the methane partial oxidation. The model allowed a preliminary design of a 5 Nm{sup 3} syngas/h prototype to be integrated with second generation fuel cells as hydrogen generator (in the framework of the EC-JOU2 contract). This design was based on some target features, including the choice of a GHSV (gas hour space velocity) equal to 80000 h{sup -1}, a catalyst particle size of 1/8inches, a molar air/methane ratio of 2.7 (i.e. O{sub 2}/CH{sub 4}=0.53), a linear velocity in the catalytic bed of about 2 m/sec, and an inert/catalyst ratio 3:1. Starting from this data, the work has been concerned with the identification of the controlling regime (kinetic or diffusional), and then with the estimation of the gas composition and temperature profiles along the reactor. A comparison between experimental and model results has also been accomplished.

  20. Prediction on the seasonal behavior of hydrogen sulfide using a neural network model.

    Science.gov (United States)

    Kim, Byungwhan; Lee, Joogong; Jang, Jungyoung; Han, Dongil; Kim, Ki-Hyun

    2011-05-05

    Models to predict seasonal hydrogen sulfide (H2S) concentrations were constructed using neural networks. To this end, two types of generalized regression neural networks and radial basis function networks are considered and optimized. The input data for H2S were collected from August 2005 to Fall 2006 from a huge industrial complex located in Ansan City, Korea. Three types of seasonal groupings were prepared and one optimized model is built for each dataset. These optimized models were then used for the analysis of the sensitivity and main effect of the parameters. H2S was noted to be very sensitive to rainfall during the spring and summer. In the autumn, its sensitivity showed a strong dependency on wind speed and pressure. Pressure was identified as the most influential parameter during the spring and summer. In the autumn, relative humidity overwhelmingly affected H2S. It was noted that H2S maintained an inverse relationship with a number of parameters (e.g., radiation, wind speed, or dew-point temperature). In contrast, it exhibited a declining trend with a decrease in pressure. An increase in radiation was likely to decrease during spring and summer, but the opposite trend was predicted for the autumn. The overall results of this study thus suggest that the behavior of H2S can be accounted for by a diverse combination of meteorological parameters across seasons.

  1. Models of magnetized neutron star atmospheres: thin atmospheres and partially ionized hydrogen atmospheres with vacuum polarization

    CERN Document Server

    Suleimanov, V F; Werner, K

    2009-01-01

    Observed X-ray spectra of some isolated magnetized neutron stars display absorption features, sometimes interpreted as ion cyclotron lines. Modeling the observed spectra is necessary to check this hypothesis and to evaluate neutron star parameters.We develop a computer code for modeling magnetized neutron star atmospheres in a wide range of magnetic fields (10^{12} - 10^{15} G) and effective temperatures (3 \\times 10^5 - 10^7 K). Using this code, we study the possibilities to explain the soft X-ray spectra of isolated neutron stars by different atmosphere models. The atmosphere is assumed to consist either of fully ionized electron-ion plasmas or of partially ionized hydrogen. Vacuum resonance and partial mode conversion are taken into account. Any inclination of the magnetic field relative to the stellar surface is allowed. We use modern opacities of fully or partially ionized plasmas in strong magnetic fields and solve the coupled radiative transfer equations for the normal electromagnetic modes in the plas...

  2. Prediction on the Seasonal Behavior of Hydrogen Sulfide Using a Neural Network Model

    Directory of Open Access Journals (Sweden)

    Byungwhan Kim

    2011-01-01

    Full Text Available Models to predict seasonal hydrogen sulfide (H2S concentrations were constructed using neural networks. To this end, two types of generalized regression neural networks and radial basis function networks are considered and optimized. The input data for H2S were collected from August 2005 to Fall 2006 from a huge industrial complex located in Ansan City, Korea. Three types of seasonal groupings were prepared and one optimized model is built for each dataset. These optimized models were then used for the analysis of the sensitivity and main effect of the parameters. H2S was noted to be very sensitive to rainfall during the spring and summer. In the autumn, its sensitivity showed a strong dependency on wind speed and pressure. Pressure was identified as the most influential parameter during the spring and summer. In the autumn, relative humidity overwhelmingly affected H2S. It was noted that H2S maintained an inverse relationship with a number of parameters (e.g., radiation, wind speed, or dew-point temperature. In contrast, it exhibited a declining trend with a decrease in pressure. An increase in radiation was likely to decrease during spring and summer, but the opposite trend was predicted for the autumn. The overall results of this study thus suggest that the behavior of H2S can be accounted for by a diverse combination of meteorological parameters across seasons.

  3. An ion species model for positive ion sources - part II analysis of hydrogen isotope effects

    CERN Document Server

    Surrey, E

    2014-01-01

    A one dimensional model of the magnetic multipole volume plasma source has been developed for application to intense ion/neutral atom beam injectors. The model uses plasma transport coefficients for particle and energy flow to create a detailed description of the plasma parameters along an axis parallel to that of the extracted beam. In this paper the isotopic modelling of positive hydrogenic ions is considered and compared with experimental data from the neutral beam injectors of the Joint European Torus. The use of the code to gain insights into the processes contributing to the ratios of the ionic species is demonstrated and the conclusion is drawn that 75% of the atomic ion species arises from ionization of dissociated molecules and 25% from dissociation of the molecular ions. However whilst the former process is independent of the filter field, the latter is sensitive to the change in distribution of fast and thermal electrons produced by the magnetic filter field and an optimum combination of field stre...

  4. Numerical modeling of hydrogen production from ammonia decomposition for fuel cell applications

    Energy Technology Data Exchange (ETDEWEB)

    Chein, Rei-Yu.; Chang, Chia-San [Department of Mechanical Engineering, National Chung-Hsing University, Taichung City 402 (China); Chen, Yen-Cho [Department of Energy and Resources, National United University, Miaoli City 360 (China); Chung, J.N. [Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, FL 32611-6300 (United States)

    2010-01-15

    The hydrogen production from NH{sub 3} decomposition for fuel cell applications using packed Ni-Pt/Al{sub 2}O{sub 3} particles as the catalyst is theoretically and numerically predicted. The results show that by adopting the chemical reaction model for a packed-bed reactor used in the methanol-steam reforming with ZnO/Al{sub 2}O{sub 3} as the catalyst, the numerical model predicted satisfactory results on the NH{sub 3} decomposition efficiency as compared with the experimental data. For various catalyst bed porosities and particle sizes, the numerical results indicated that porosity and permeability of the catalyst bed produce an insignificant effect on the NH{sub 3} decomposition. Based on this finding, a one-dimensional plug flow model is developed and the predicted species molar fraction variations and NH{sub 3} decomposition efficiency are found in good agreement with the numerical simulations. From the numerical and theoretical results, it is found that the NH{sub 3} volumetric flow rate fed into the reactor is an important factor that determines the reaction temperature and decomposition efficiency in addition to the catalyst. Because of a longer NH{sub 3} residence time inside the reactor, lower reaction temperature can be employed for a high decomposition efficiency when the NH{sub 3} flow rate is low. (author)

  5. Model Insensitive and Calibration Independent Method for Determination of the Downstream Neutral Hydrogen Density Through Ly-alpha Glow Observations

    Science.gov (United States)

    Gangopadhyay, P.; Judge, D. L.

    1996-01-01

    Our knowledge of the various heliospheric phenomena (location of the solar wind termination shock, heliopause configuration and very local interstellar medium parameters) is limited by uncertainties in the available heliospheric plasma models and by calibration uncertainties in the observing instruments. There is, thus, a strong motivation to develop model insensitive and calibration independent methods to reduce the uncertainties in the relevant heliospheric parameters. We have developed such a method to constrain the downstream neutral hydrogen density inside the heliospheric tail. In our approach we have taken advantage of the relative insensitivity of the downstream neutral hydrogen density profile to the specific plasma model adopted. We have also used the fact that the presence of an asymmetric neutral hydrogen cavity surrounding the sun, characteristic of all neutral densities models, results in a higher multiple scattering contribution to the observed glow in the downstream region than in the upstream region. This allows us to approximate the actual density profile with one which is spatially uniform for the purpose of calculating the downstream backscattered glow. Using different spatially constant density profiles, radiative transfer calculations are performed, and the radial dependence of the predicted glow is compared with the observed I/R dependence of Pioneer 10 UV data. Such a comparison bounds the large distance heliospheric neutral hydrogen density in the downstream direction to a value between 0.05 and 0.1/cc.

  6. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  7. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  8. Kinetic models for fermentative hydrogen production%发酵产氢的动力学模型

    Institute of Scientific and Technical Information of China (English)

    阳广凤; 沈李东; 金仁村; 刘金翠; 韦杏花

    2011-01-01

    发酵产氢已经建立和应用了一些动力学模型.对描述批次发酵产氢过程的动力学模型,描述各种因子对其影响的动力学模型,以及探讨基质降解速率、产氢细菌(HPB)生长速率和产物形成速率关系的动力学模型进行了综述分析.分析表明,改进的Gompertz模型被广泛用于描述批次发酵产氢过程;Monod模型则广泛应用于描述基质浓度对基质降解速率的影响;改进的Han-Levenspiel模型可描述抑制剂浓度对发酵产氢的影响;Arrhenius模型用于描述温度对发酵产氢的影响;Andrew模型可描述H+浓度对比产氢速率的影响;稀释率对发酵产氢影响的动力学模型需要根据系统特点选用不同的模型,包含了生物衰减的双基质模型更适用于描述连续搅拌罐反应器中稀释率对产氢速率、生物量和葡萄糖、蛋白胨、氨氮、甲酸盐、丁酸盐浓度的影响;Luedeking-Piret及其改进型模型被大量用于描述HPB生长速率与产物形成速率间的关系.同时,对这些动力学模型未来所要做的工作提出了建议.%The kinetic models of fermentative hydrogen production, which can be used to describe the batch fermentative hydrogen production process, have been developed and applied. Base on these models, the effects of substrate concentration, inhibitor concentration, temperatures. pH and dilution rates on the process of fermentative hydrogen production were investigated, and the relationship among the substrate degradation rate, the hydrogen-producing bacteria (HPB) growth rate and the product formation rate was established. Researches indicated that the modified Gompertz model was widely used to describe the progress of batch fermentative hydrogen production process) the Monod model was widely used to describe the effects of substrate concentration on the rates of substrate degradation; modified Han-Levenspiel model was used to describe the effects of inhibitor concentration on

  9. Single-walled carbon nanotube release affects the microbial enzyme-catalyzed oxidation processes of organic pollutants and lignin model compounds in nature.

    Science.gov (United States)

    Chen, Ming; Qin, Xiaosheng; Zeng, Guangming

    2016-11-01

    The question how microbial enzyme-catalyzed oxidation processes of organic pollutants and lignin model compounds (LMCs) are affected by the release of single-walled carbon nanotube (SWCNT) into the environment remains to be addressed at the molecular level. We have, therefore concentrated the effects of SWCNT on some important properties associated with enzyme activity and function during microbial oxidation of polycyclic aromatic hydrocarbons (benzo(a)pyrene, acenaphthene and anthracene), LMCs (2,6-dimethoxyphenol, guaiacol and veratryl alcohol) and β-hexachlorocyclohexane, including the behaviour of water molecules, hydrogen bonds (HBs) and hydrophobic interactions (HYs) between ligand and the enzyme, and conformational dynamics in N- and C-terminus. Our study revealed that SWCNT significantly affected the behaviour of water molecules within 5 Å of both these substrates and their respective enzymes during oxidation (p microbial enzyme-catalyzed processes of organic pollutants and LMCs in nature.

  10. Model biogas steam reforming in a thin Pd-supported membrane reactor to generate clean hydrogen for fuel cells

    Science.gov (United States)

    Iulianelli, A.; Liguori, S.; Huang, Y.; Basile, A.

    2015-01-01

    Steam reforming of a model biogas mixture is studied for generating clean hydrogen by using an inorganic membrane reactor, in which a composite Pd/Al2O3 membrane separates part of the produced hydrogen through its selective permeation. The characteristics of H2 perm-selectivity of the fresh membrane is expressed in terms of H2/N2 ideal selectivity, in this case equal to 4300. Concerning biogas steam reforming reaction, at 380 °C, 2.0 bar H2O:CH4 = 3:1, GHSV = 9000 h-1 the permeate purity of the recovered hydrogen is around 96%, although the conversion (15%) and hydrogen recovery (>20%) are relatively low; on the contrary, at 450 °C, 3.5 bar H2O:CH4 = 4:1, GHSV = 11000 h-1 the conversion is increased up to more than 30% and the recovery of hydrogen to about 70%. This novel work constitutes a reference study for new developments on biogas steam reforming reaction in membrane reactors.

  11. Modeling, Control, and Simulation of a Solar Hydrogen/Fuel Cell Hybrid Energy System for Grid-Connected Applications

    Directory of Open Access Journals (Sweden)

    Tourkia Lajnef

    2013-01-01

    Full Text Available Different energy sources and converters need to be integrated with each other for extended usage of alternative energy, in order to meet sustained load demands during various weather conditions. The objective of this paper is to associate photovoltaic generators, fuel cells, and electrolysers. Here, to sustain the power demand and solve the energy storage problem, electrical energy can be stored in the form of hydrogen. By using an electrolyser, hydrogen can be generated and stored for future use. The hydrogen produced by the electrolyser using PV power is used in the FC system and acts as an energy buffer. Thus, the effects of reduction and even the absence of the available power from the PV system can be easily tackled. Modeling and simulations are performed using MATLAB/Simulink and SimPowerSystems packages and results are presented to verify the effectiveness of the proposed system.

  12. Modelling of flame propagation in the gasoline fuelled Wankel rotary engine with hydrogen additives

    Science.gov (United States)

    Fedyanov, E. A.; Zakharov, E. A.; Prikhodkov, K. V.; Levin, Y. V.

    2017-02-01

    Recently, hydrogen has been considered as an alternative fuel for a vehicles power unit. The Wankel engine is the most suitable to be adapted to hydrogen feeding. A hydrogen additive helps to decrease incompleteness of combustion in the volumes near the apex of the rotor. Results of theoretical researches of the hydrogen additives influence on the flame propagation in the combustion chamber of the Wankel rotary engine are presented. The theoretical research shows that the blend of 70% gasoline with 30% hydrogen could accomplish combustion near the T-apex in the stoichiometric mixture and in lean one. Maps of the flame front location versus the angle of rotor rotation and hydrogen fraction are obtained. Relations of a minimum required amount of hydrogen addition versus the engine speed are shown on the engine modes close to the average city driving cycle. The amount of hydrogen addition that could be injected by the nozzle with different flow sections is calculated in order to analyze the capacity of the feed system.

  13. Global existence for a hydrogen storage model with full energy balance

    CERN Document Server

    Bonetti, Elena; Laurençot, Philippe

    2011-01-01

    A thermo-mechanical model describing hydrogen storage by use of metal hydrides has been recently proposed in a paper by Bonetti, Fr\\'emond and Lexcellent. It describes the formation of hydrides using the phase transition approach. By virtue of the laws of continuum thermo-mechanics, the model leads to a phase transition problem in terms of three state variables: the temperature, the phase parameter representing the fraction of one solid phase, and the pressure, and is derived within a generalization of the principle of virtual powers proposed by Fr\\'emond accounting for micro-forces, responsible for the phase transition, in the whole energy balance of the system. Three coupled nonlinear partial differential equations combined with initial and boundary conditions have to be solved. The main difficulty in investigating the resulting system of partial differential equations relies on the presence of the squared time derivative of the order parameter in the energy balance equation. Here, the global existence of a...

  14. Dynamic modeling efforts for system interface studies for nuclear hydrogen production.

    Energy Technology Data Exchange (ETDEWEB)

    Vilim, R. B.; Nuclear Engineering Division

    2007-08-15

    System interface studies require not only identifying economically optimal equipment configurations, which involves studying mainly full power steady-state operation, but also assessing the operability of a design during load change and startup and assessing safety-related behavior during upset conditions. This latter task is performed with a dynamic simulation code. This report reviews the requirements of such a code. It considers the types of transients that will need to be simulated, the phenomena that will be present, the models best suited for representing the phenomena, and the type of numerical solution scheme for solving the models to obtain the dynamic response of the combined nuclear-hydrogen plant. Useful insight into plant transient behavior prior to running a dynamics code is obtained by some simple methods that take into account component time constants and energy capacitances. Methods for determining reactor stability, plant startup time, and temperature response during load change, and tripping of the reactor are described. Some preliminary results are presented.

  15. Crystal Sinking Modeling for Designing Iodine Crystallizer in Thermochemical Sulfur-Iodine Hydrogen Production Process

    Energy Technology Data Exchange (ETDEWEB)

    Park, Byung Heung [Korea National University of Transportation, Chungju (Korea, Republic of); Jeong, Seong-Uk [Korea Institute of Energy Research, Daejeon (Korea, Republic of); Kang, Jeong Won [Korea University, Seoul (Korea, Republic of)

    2014-12-15

    SI process is a thermochemical process producing hydrogen by decomposing water while recycling sulfur and iodine. Various technologies have been developed to improve the efficiency on Section III of SI process, where iodine is separated and recycled. EED(electro-electrodialysis) could increase the efficiency of Section III without additional chemical compounds but a substantial amount of I{sub 2} from a process stream is loaded on EED. In order to reduce the load, a crystallization technology prior to EED is considered as an I{sub 2} removal process. In this work, I{sub 2} particle sinking behavior was modeled to secure basic data for designing an I{sub 2} crystallizer applied to I{sub 2}-saturated HI{sub x} solutions. The composition of HI{sub x} solution was determined by thermodynamic UVa model and correlation equations and pure properties were used to evaluate the solution properties. A multiphysics computational tool was utilized to calculate particle sinking velocity changes with respect to I{sub 2} particle radius and temperature. The terminal velocity of an I{sub 2} particle was estimated around 0.5 m/s under considered radius (1.0 to 2.5 mm) and temperature (10 to 50 .deg. C) ranges and it was analyzed that the velocity is more dependent on the solution density than the solution viscosity.

  16. Hydrogen-rich Water Exerting a Protective Effect on Ovarian Reserve Function in a Mouse Model of Immune Premature Ovarian Failure Induced by Zona Pellucida 3

    Science.gov (United States)

    He, Xin; Wang, Shu-Yu; Yin, Cheng-Hong; Wang, Tong; Jia, Chan-Wei; Ma, Yan-Min

    2016-01-01

    Background: Premature ovarian failure (POF) is a disease that affects female fertility but has few effective treatments. Ovarian reserve function plays an important role in female fertility. Recent studies have reported that hydrogen can protect male fertility. Therefore, we explored the potential protective effect of hydrogen-rich water on ovarian reserve function through a mouse immune POF model. Methods: To set up immune POF model, fifty female BALB/c mice were randomly divided into four groups: Control (mice consumed normal water, n = 10), hydrogen (mice consumed hydrogen-rich water, n = 10), model (mice were immunized with zona pellucida glycoprotein 3 [ZP3] and consumed normal water, n = 15), and model-hydrogen (mice were immunized with ZP3 and consumed hydrogen-rich water, n = 15) groups. After 5 weeks, mice were sacrificed. Serum anti-Müllerian hormone (AMH) levels, granulosa cell (GC) apoptotic index (AI), B-cell leukemia/lymphoma 2 (Bcl-2), and BCL2-associated X protein (Bax) expression were examined. Analyses were performed using SPSS 17.0 (SPSS Inc., Chicago, IL, USA) software. Results: Immune POF model, model group exhibited markedly reduced serum AMH levels compared with those of the control group (5.41 ± 0.91 ng/ml vs. 16.23 ± 1.97 ng/ml, P = 0.033) and the hydrogen group (19.65 ± 7.82 ng/ml, P = 0.006). The model-hydrogen group displayed significantly higher AMH concentrations compared with that of the model group (15.03 ± 2.75 ng/ml vs. 5.41 ± 0.91 ng/ml, P = 0.021). The GC AI was significantly higher in the model group (21.30 ± 1.74%) than those in the control (7.06 ± 0.27%), hydrogen (5.17 ± 0.41%), and model-hydrogen groups (11.24 ± 0.58%) (all P hydrogen group compared with that of the hydrogen group (11.24 ± 0.58% vs. 5.17 ± 0.41%, P = 0.021). Compared with those of the model group, ovarian tissue Bcl-2 levels increased (2.18 ± 0.30 vs. 3.01 ± 0.33, P = 0.045) and the Bax/Bcl-2 ratio decreased in the model-hydrogen group

  17. Hydrogen-rich Water Exerting a Protective Effect on Ovarian Reserve Function in a Mouse Model of Immune Premature Ovarian Failure Induced by Zona Pellucida 3.

    Science.gov (United States)

    He, Xin; Wang, Shu-Yu; Yin, Cheng-Hong; Wang, Tong; Jia, Chan-Wei; Ma, Yan-Min

    2016-10-05

    Premature ovarian failure (POF) is a disease that affects female fertility but has few effective treatments. Ovarian reserve function plays an important role in female fertility. Recent studies have reported that hydrogen can protect male fertility. Therefore, we explored the potential protective effect of hydrogen-rich water on ovarian reserve function through a mouse immune POF model. To set up immune POF model, fifty female BALB/c mice were randomly divided into four groups: Control (mice consumed normal water, n = 10), hydrogen (mice consumed hydrogen-rich water, n = 10), model (mice were immunized with zona pellucida glycoprotein 3 [ZP3] and consumed normal water, n = 15), and model-hydrogen (mice were immunized with ZP3 and consumed hydrogen-rich water, n = 15) groups. After 5 weeks, mice were sacrificed. Serum anti-Müllerian hormone (AMH) levels, granulosa cell (GC) apoptotic index (AI), B-cell leukemia/lymphoma 2 (Bcl-2), and BCL2-associated X protein (Bax) expression were examined. Analyses were performed using SPSS 17.0 (SPSS Inc., Chicago, IL, USA) software. Immune POF model, model group exhibited markedly reduced serum AMH levels compared with those of the control group (5.41 ± 0.91 ng/ml vs. 16.23 ± 1.97 ng/ml, P = 0.033) and the hydrogen group (19.65 ± 7.82 ng/ml, P = 0.006). The model-hydrogen group displayed significantly higher AMH concentrations compared with that of the model group (15.03 ± 2.75 ng/ml vs. 5.41 ± 0.91 ng/ml, P = 0.021). The GC AI was significantly higher in the model group (21.30 ± 1.74%) than those in the control (7.06 ± 0.27%), hydrogen (5.17 ± 0.41%), and model-hydrogen groups (11.24 ± 0.58%) (all P hydrogen group compared with that of the hydrogen group (11.24 ± 0.58% vs. 5.17 ± 0.41%, P = 0.021). Compared with those of the model group, ovarian tissue Bcl-2 levels increased (2.18 ± 0.30 vs. 3.01 ± 0.33, P = 0.045) and the Bax/Bcl-2 ratio decreased in the model-hydrogen group. Hydrogen-rich water may improve serum

  18. Interstellar hydrogen fluxes measured by IBEX-Lo in 2009: numerical modeling and comparison with the data

    CERN Document Server

    Katushkina, O A; Alexashov, D B; Schwadron, N A; McComas, D J

    2015-01-01

    In this paper, we perform numerical modeling of the interstellar hydrogen fluxes measured by IBEX-Lo during orbit 23 (spring 2009) using a state-of-the-art kinetic model of the interstellar neutral hydrogen distribution in the heliosphere. This model takes into account the temporal and heliolatitudinal variations of the solar parameters as well as non-Maxwellian kinetic properties of the hydrogen distribution due to charge exchange in the heliospheric interface. We found that there is a qualitative difference between the IBEX-Lo data and the modeling results obtained with the three-dimensional, time-dependent model. Namely, the model predicts a larger count rate in energy bin~2 (20-41 eV) than in energy bin~1 (11-21 eV), while the data shows the opposite case. We perform study of the model parameter effects on the IBEX-Lo fluxes and the ratio of fluxes in two energy channels. We shown that the most important parameter, which has a major influence on the ratio of the fluxes in the two energy bins, is the solar...

  19. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by (3)O2; 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 O2 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

  20. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere VII. Further Insights into the Chromosphere and Corona

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-07-01

    Full Text Available In the liquid metallic hydrogen model of the Sun, the chromosphere is responsible for the capture of atomic hydrogen in the solar atmosphere and its eventual re-entry onto the photospheric surface (P.M. Robitaille. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere IV. On the Nature of the Chromosphere. Prog. Phys., 2013, v. 3, L15–L21. As for the corona, it represents a diffuse region containing both gaseous plasma and condensed matter with elevated electron affinity (P.M. Robitaille. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere V. On the Nature of the Corona. Prog. Phys., 2013, v. 3, L22–L25. Metallic hydrogen in the corona is thought to enable the continual harvest of electrons from the outer reaches of the Sun, thereby preserving the neutrality of the solar body. The rigid rotation of the corona is offered as the thirty-third line of evidence that the Sun is comprised of condensed matter. Within the context of the gaseous models of the Sun, a 100 km thick transition zone has been hypothesized to exist wherein temperatures increase dramatically from 104–106 K. Such extreme transitional temperatures are not reasonable given the trivial physical scale of the proposed transition zone, a region adopted to account for the ultra-violet emission lines of ions such as C IV, O IV, and Si IV. In this work, it will be argued that the transition zone does not exist. Rather, the intermediate ionization states observed in the solar atmosphere should be viewed as the result of the simultaneous transfer of protons and electrons onto condensed hydrogen structures, CHS. Line emissions from ions such as C IV, O IV, and Si IV are likely to be the result of condensation reactions, manifesting the involvement of species such as CH4, SiH4, H3O+ in the synthesis of CHS in the chromosphere. In addition, given the presence of a true solar surface at the level of the photosphere in the liquid metallic hydrogen model

  1. Learning Probabilistic Models of Hydrogen Bond Stability from Molecular Dynamics Simulation Trajectories

    KAUST Repository

    Chikalov, Igor

    2011-04-02

    Hydrogen bonds (H-bonds) play a key role in both the formation and stabilization of protein structures. H-bonds involving atoms from residues that are close to each other in the main-chain sequence stabilize secondary structure elements. H-bonds between atoms from distant residues stabilize a protein’s tertiary structure. However, H-bonds greatly vary in stability. They form and break while a protein deforms. For instance, the transition of a protein from a nonfunctional to a functional state may require some H-bonds to break and others to form. The intrinsic strength of an individual H-bond has been studied from an energetic viewpoint, but energy alone may not be a very good predictor. Other local interactions may reinforce (or weaken) an H-bond. This paper describes inductive learning methods to train a protein-independent probabilistic model of H-bond stability from molecular dynamics (MD) simulation trajectories. The training data describes H-bond occurrences at successive times along these trajectories by the values of attributes called predictors. A trained model is constructed in the form of a regression tree in which each non-leaf node is a Boolean test (split) on a predictor. Each occurrence of an H-bond maps to a path in this tree from the root to a leaf node. Its predicted stability is associated with the leaf node. Experimental results demonstrate that such models can predict H-bond stability quite well. In particular, their performance is roughly 20% better than that of models based on H-bond energy alone. In addition, they can accurately identify a large fraction of the least stable H-bonds in a given conformation. The paper discusses several extensions that may yield further improvements.

  2. Optimizing the impact of temperature on bio-hydrogen production from food waste and its derivatives under no pH control using statistical modelling

    OpenAIRE

    A. Sattar; C. Arslan; Ji, C.; Sattar, S.; K. Yousaf; S. Hashim

    2015-01-01

    The effect of temperature on bio-hydrogen production by co-digestion of sewerage sludge with food waste and its two derivatives, i.e. noodle waste and rice waste, was investigated by statistical modelling. Experimental results showed that increasing temperature from mesophilic (37 °C) to thermophilic (55 °C) was an effective mean for increasing bio-hydrogen production from food waste and noodle waste, but it caused a negative impact on bio-hydrogen productio...

  3. Thermodynamic modeling of hydrogen sulfide absorption by aqueous N-methyldiethanolamine using the Extended UNIQUAC model

    DEFF Research Database (Denmark)

    Sadegh, Negar; Stenby, Erling Halfdan; Thomsen, Kaj

    2015-01-01

    Aqueous MDEA is the most commonly used solvent for H2S removal from natural gas. A reliable thermodynamic model is required for the proper design of natural gas sweetening processes. In this study, a rigorous thermodynamic model is developed to represent properties of the H2S-MDEA-H2O ternary......-180°C, H2S partial pressure of 0.0033-8329.71kPa, MDEA mass% of 0-50 and loading range of 0-2.17....

  4. Synthesis, structural investigations, hydrogen-deuterium exchange studies, and molecular modeling of conformationally stablilized aromatic oligoamides.

    Science.gov (United States)

    Yan, Yan; Qin, Bo; Ren, Changliang; Chen, Xiuying; Yip, Yeow Kwan; Ye, Ruijuan; Zhang, Dawei; Su, Haibin; Zeng, Huaqiang

    2010-04-28

    Biasing the conformational preferences of aromatic oligoamides by internally placing intramolecular hydrogen bonds has led to a series of stably folded molecular strands. This article presents the results from extensive solid-state, solution, and computational studies on these folding oligomers. Depending on its backbone length, an oligoamide adopts a crescent or helical conformation. Surprisingly, despite the highly repetitive nature of the backbone, the internally placed, otherwise very similar intramolecular hydrogen bonds showed significantly different stabilities as demonstrated by hydrogen-deuterium exchange data. It was also observed that the hydrogen-bonding strength can be tuned by adjusting the substituents attached to the exterior of the aromatic backbones. Examining the amide hydrogen-deuterium exchange rates of trimers revealed that a six-membered hydrogen bond nearing the ester end is the weakest among all the four intramolecular hydrogen bonds of a molecule. This observation was verified by ab initio quantum mechanical calculations at the level of B3LYP/6-31G*. Such a "weak point" creates the "battle of the bulge" where backbone twisting is centered, which is consistently observed in the solid-state structures of the four trimer molecules studied. In the solid state, the oligomers assemble into interesting one-dimensional structures. A pronounced columnar packing of short oligomers (i.e., dimers, trimers, and tetramer) and channel-like, potentially ion-conducting stacks of longer oligomers (i.e., tetramer, pentamer, and hexamer) were observed.

  5. Isosteric heat of hydrogen adsorption on MOFs: comparison between adsorption calorimetry, sorption isosteric method, and analytical models

    Science.gov (United States)

    Kloutse, A. F.; Zacharia, R.; Cossement, D.; Chahine, R.; Balderas-Xicohténcatl, R.; Oh, H.; Streppel, B.; Schlichtenmayer, M.; Hirscher, M.

    2015-12-01

    Isosteric heat of adsorption is an important parameter required to describe the thermal performance of adsorptive storage systems. It is most frequently calculated from adsorption isotherms measured over wide ranges of pressure and temperature, using the so-called adsorption isosteric method. Direct quantitative estimation of isosteric heats on the other hand is possible using the coupled calorimetric-volumetric method, which involves simultaneous measurement of heat and adsorption. In this work, we compare the isosteric heats of hydrogen adsorption on microporous materials measured by both methods. Furthermore, the experimental data are compared with the isosteric heats obtained using the modified Dubinin-Astakhov, Tóth, and Unilan adsorption analytical models to establish the reliability and limitations of simpler methods and assumptions. To this end, we measure the hydrogen isosteric heats on five prototypical metal-organic frameworks: MOF-5, Cu-BTC, Fe-BTC, MIL-53, and MOF-177 using both experimental methods. For all MOFs, we find a very good agreement between the isosteric heats measured using the calorimetric and isosteric methods throughout the range of loading studied. Models' prediction on the other hand deviates from both experiments depending on the MOF studied and the range of loading. Under low-loadings of less than 5 mol kg-1, the isosteric heat of hydrogen adsorption decreases in the order Cu-BTC > MIL-53 > MOF-5 > Fe-BTC > MOF-177. The order of isosteric heats is coherent with the strength of hydrogen interaction revealed from previous thermal desorption spectroscopy measurements.

  6. A model for non-thermalized neutron spectra emitted from para-hydrogen

    DEFF Research Database (Denmark)

    Schönfeldt, Troels; Batkov, K.; Klinkby, Esben Bryndt

    2016-01-01

    to the high radiation environment near the moderator and cooling demands. One of the very popular materials, used at J-PARC and planed for ESS, is the spin singlet state of H2, para-hydrogen. This study assesses the non-Maxwellian neutron spectral structure achieved in para-hydrogen moderators, which is due...... to the complexity of the inelastic scattering cross section below 50 meV. The analytical description of a thermalized spectrum with slowing down components are discussed, then a formula is developed which is a good description of this non-equilibrium para-hydrogen neutron spectrum.These analytical descriptions...

  7. Thermodynamic modelling of metal–hydrogen systems using the Calphad method

    Energy Technology Data Exchange (ETDEWEB)

    Joubert, Jean-Marc, E-mail: jean-marc.joubert@icmpe.cnrs.fr

    2015-10-05

    Highlights: • The Calphad method is described. • Its application to metal–hydrogen systems is detailed. • Specific examples are given. - Abstract: We show the application of the Calphad method to the phase diagram and thermodynamic description of the metal–hydrogen systems. The basics of the technique and selected examples will be presented demonstrating how, specifically, in the case of metal–hydrogen systems, it is able (i) to describe simple systems in a self-consistent way and (ii) to predict phase equilibrium in multi-component systems.

  8. Modelling and sequential simulation of multi-tubular metallic membrane and techno-economics of a hydrogen production process employing thin-layer membrane reactor

    KAUST Repository

    Shafiee, Alireza

    2016-09-24

    A theoretical model for multi-tubular palladium-based membrane is proposed in this paper and validated against experimental data for two different sized membrane modules that operate at high temperatures. The model is used in a sequential simulation format to describe and analyse pure hydrogen and hydrogen binary mixture separations, and then extended to simulate an industrial scale membrane unit. This model is used as a sub-routine within an ASPEN Plus model to simulate a membrane reactor in a steam reforming hydrogen production plant. A techno-economic analysis is then conducted using the validated model for a plant producing 300 TPD of hydrogen. The plant utilises a thin (2.5 μm) defect-free and selective layer (Pd75Ag25 alloy) membrane reactor. The economic sensitivity analysis results show usefulness in finding the optimum operating condition that achieves minimum hydrogen production cost at break-even point. A hydrogen production cost of 1.98 $/kg is estimated while the cost of the thin-layer selective membrane is found to constitute 29% of total process capital cost. These results indicate the competiveness of this thin-layer membrane process against conventional methods of hydrogen production. © 2016 Hydrogen Energy Publications LLC

  9. Protective role of hydrogen sulfide against noise-induced cochlear damage: a chronic intracochlear infusion model.

    Directory of Open Access Journals (Sweden)

    Xu Li

    Full Text Available BACKGROUND: A reduction in cochlear blood flow plays an essential role in noise-induced hearing loss (NIHL. The timely regulation of cochlear perfusion determines the progression and prognosis of NIHL. Hydrogen sulfide (H(2S has attracted increasing interest as a vasodilator in cardiovascular systems. This study identified the role of H(2S in cochlear blood flow regulation and noise protection. METHODOLOGY/PRINCIPAL FINDINGS: The gene and protein expression of the H(2S synthetase cystathionine-γ-lyase (CSE in the rat cochlea was examined using immunofluorescence and real-time PCR. Cochlear CSE mRNA levels varied according to the duration of noise exposure. A chronic intracochlear infusion model was built and artificial perilymph (AP, NaHS or DL-propargylglycine (PPG were locally administered. Local sodium hydrosulfide (NaHS significantly increased cochlear perfusion post-noise exposure. Cochlear morphological damage and hearing loss were alleviated in the NaHS group as measured by conventional auditory brainstem response (ABR, cochlear scanning electron microscope (SEM and outer hair cell (OHC count. The highest percentage of OHC loss occurred in the PPG group. CONCLUSIONS/SIGNIFICANCE: Our results suggest that H(2S plays an important role in the regulation of cochlear blood flow and the protection against noise. Further studies may identify a new preventive and therapeutic perspective on NIHL and other blood supply-related inner ear diseases.

  10. Cycle life test and failure model of nickel-hydrogen cells

    Science.gov (United States)

    Smithrick, J. J.

    1983-01-01

    Six ampere hour individual pressure vessel nickel hydrogen cells were charge/discharge cycled to failure. Failure as used here is defined to occur when the end of discharge voltage degraded to 0.9 volts. They were cycled under a low earth orbit cycle regime to a deep depth of discharge (80 percent of rated ampere hour capacity). Both cell designs were fabricated by the same manufacturer and represent current state of the art. A failure model was advanced which suggests both cell designs have inadequate volume tolerance characteristics. The limited existing data base at a deep depth of discharge (DOD) was expanded. Two cells of each design were cycled. One COMSAT cell failed at cycle 1712 and the other failed at cycle 1875. For the Air Force/Hughes cells, one cell failed at cycle 2250 and the other failed at cycle 2638. All cells, of both designs, failed due to low end of discharge voltage (0.9 volts). No cell failed due to electrical shorts. After cell failure, three different reconditioning tests (deep discharge, physical reorientation, and open circuit voltage stand) were conducted on all cells of each design. A fourth reconditioning test (electrolyte addition) was conducted on one cell of each design. In addition post cycle cell teardown and failure analysis were performed on the one cell of each design which did not have electrolyte added after failure. Previously announced in STAR as N83-25038

  11. Discontinuity of mode transition and hysteresis in hydrogen inductively coupled plasma via a fluid model

    Institute of Scientific and Technical Information of China (English)

    徐会静; 赵书霞; 高飞; 张钰如; 李雪春; 王友年

    2015-01-01

    A new type of two-dimensional self-consistent fluid model that couples an equivalent circuit module is used to in-vestigate the mode transition characteristics and hysteresis in hydrogen inductively coupled plasmas at different pressures, by varying the series capacitance of the matching box. The variations of the electron density, temperature, and the cir-cuit electrical properties are presented. As cycling the matching capacitance, at high pressure both the discontinuity and hysteresis appear for the plasma parameters and the transferred impedances of both the inductive and capacitive discharge components, while at low pressure only the discontinuity is seen. The simulations predict that the sheath plays a determi-native role on the presence of discontinuity and hysteresis at high pressure, by influencing the inductive coupling efficiency of applied power. Moreover, the values of the plasma transferred impedances at different pressures are compared, and the larger plasma inductance at low pressure due to less collision frequency, as analyzed, is the reason why the hysteresis is not seen at low pressure, even with a wider sheath. Besides, the behaviors of the coil voltage and current parameters during the mode transitions are investigated. They both increase (decrease) at the E to H (H to E) mode transition, indicating an improved (worsened) inductive power coupling efficiency.

  12. Hydrogen oxidation at high pressure and intermediate temperatures: experiments and kinetic modeling

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander

    2015-01-01

    Hydrogen oxidation at 50 bar and temperatures of 700–900 K was investigated in a high pressure laminar flow reactor under highly diluted conditions. The experiments provided information about H 2 oxidation at pressures above the third explosion limit. The fuel–air equivalence ratio of the reactants...... was varied from very oxidizing to strongly reducing conditions. The results supplement high-pressure data from RCM (900–1100 K) and shock tubes (900–2200 K). At the reducing conditions ( U = 12), oxidation started at 748–775 K while it was shifted to 798–823 K for stoichiometric and oxidizing conditions ( U...... = 1.03 and 0.05). At very oxidizing conditions (O 2 atmosphere, U = 0.0009), the temperature for onset of reaction was reduced to 775–798 K. The data were interpreted in terms of a detailed chemical kinetic model, drawn mostly from work of Burke and coworkers. In the present study, the rate constants...

  13. Hydrogen-Activation Mechanism of [Fe] Hydrogenase Revealed by Multi-Scale Modeling

    CERN Document Server

    Finkelmann, Arndt Robert; Reiher, Markus

    2014-01-01

    When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only the chemical reactivity at the active site is of importance but also the large-scale conformational change between the so-called open and closed conformations, which leads to a special spatial arrangement of substrate and iron cofactor. To study H2 activation, a complete model of the solvated and cofactor-bound enzyme in complex with the substrate methenyl-H4MPT+ was constructed. Both the closed and open conformations were simulated with classical molecular dynamics on the 100 ns time scale. Quantum-mechanics/molecular-mechanics calculations on snapshots then revealed the features of the active site that enable the facile H2 cleavage. The hydroxyl group of the pyridinol ligand can easily be deprotonated. With the deprotonated hydroxyl group and the structural arrangement in the closed conformation, H2 coordinated to the Fe center is subject to an ionic and orbital push-pull effect and can be rapidly cleaved with a concerted hydr...

  14. Hydrogenic spin quantum computing in silicon, and, Damping and diffusion in a chain-boson model

    Science.gov (United States)

    Skinner, Andrew J.

    2006-12-01

    We propose an architecture for quantum computing with spin-pair encoded qubits in silicon. Electron-nuclear spin-pairs are controlled by a DC magnetic field and electrode-switched on and off hyperfine interaction. This digital processing is insensitive to tuning errors and easy to model. Electron shuttling between donors enables multi-qubit logic. These hydrogenic spin qubits are transferable to nuclear spin-pairs, which have long coherence times, and electron spin-pairs, which are ideally suited for measurement and initialization. The architecture is scaleable to highly parallel operation. We also study the open-system dynamics of a few two-level systems coupled together and embedded in a crystal lattice. In one case, superconducting quantum interference devices, or SQUIDs, exchange their angular momenta with the lattice. Some decaying oscillations can emerge in a lower energy subspace with a longer coherence time. In another case, the exchange coupling between spins-1/2 is strained by lattice distortions. At a critical point energy level crossing, four well-spaced spins dissipate collectively. This is partially true also for the two- or three-SQUID-chain. These collective couplings can improve coherence times.

  15. Photoproduction of hydrogen peroxide in aqueous solution from model compounds for chromophoric dissolved organic matter (CDOM).

    Science.gov (United States)

    Clark, Catherine D; de Bruyn, Warren; Jones, Joshua G

    2014-02-15

    To explore whether quinone moieties are important in chromophoric dissolved organic matter (CDOM) photochemistry in natural waters, hydrogen peroxide (H2O2) production and associated optical property changes were measured in aqueous solutions irradiated with a Xenon lamp for CDOM model compounds (dihydroquinone, benzoquinone, anthraquinone, napthoquinone, ubiquinone, humic acid HA, fulvic acid FA). All compounds produced H2O2 with concentrations ranging from 15 to 500 μM. Production rates were higher for HA vs. FA (1.32 vs. 0.176 mM h(-1)); values ranged from 6.99 to 0.137 mM h(-1) for quinones. Apparent quantum yields (Θ app; measure of photochemical production efficiency) were higher for HA vs. FA (0.113 vs. 0.016) and ranged from 0.0018 to 0.083 for quinones. Dihydroquinone, the reduced form of benzoquinone, had a higher production rate and efficiency than its oxidized form. Post-irradiation, quinone compounds had absorption spectra similar to HA and FA and 3D-excitation-emission matrix fluorescence spectra (EEMs) with fluorescent peaks in regions associated with CDOM.

  16. Discontinuity of mode transition and hysteresis in hydrogen inductively coupled plasma via a fluid model

    Science.gov (United States)

    Xu, Hui-Jing; Zhao, Shu-Xia; Fei, Gao; Yu-Ru, Zhang; Xue-Chun, Li; You-Nian, Wang

    2015-11-01

    A new type of two-dimensional self-consistent fluid model that couples an equivalent circuit module is used to investigate the mode transition characteristics and hysteresis in hydrogen inductively coupled plasmas at different pressures, by varying the series capacitance of the matching box. The variations of the electron density, temperature, and the circuit electrical properties are presented. As cycling the matching capacitance, at high pressure both the discontinuity and hysteresis appear for the plasma parameters and the transferred impedances of both the inductive and capacitive discharge components, while at low pressure only the discontinuity is seen. The simulations predict that the sheath plays a determinative role on the presence of discontinuity and hysteresis at high pressure, by influencing the inductive coupling efficiency of applied power. Moreover, the values of the plasma transferred impedances at different pressures are compared, and the larger plasma inductance at low pressure due to less collision frequency, as analyzed, is the reason why the hysteresis is not seen at low pressure, even with a wider sheath. Besides, the behaviors of the coil voltage and current parameters during the mode transitions are investigated. They both increase (decrease) at the E to H (H to E) mode transition, indicating an improved (worsened) inductive power coupling efficiency. Project supported by the National Natural Science Foundation of China (Grant Nos. 11175034, 11205025, 11305023, and 11075029).

  17. Solar Hydrogen Reaching Maturity

    Directory of Open Access Journals (Sweden)

    Rongé Jan

    2015-09-01

    Full Text Available Increasingly vast research efforts are devoted to the development of materials and processes for solar hydrogen production by light-driven dissociation of water into oxygen and hydrogen. Storage of solar energy in chemical bonds resolves the issues associated with the intermittent nature of sunlight, by decoupling energy generation and consumption. This paper investigates recent advances and prospects in solar hydrogen processes that are reaching market readiness. Future energy scenarios involving solar hydrogen are proposed and a case is made for systems producing hydrogen from water vapor present in air, supported by advanced modeling.

  18. Mathematical modelling and simulation on the adsorption of Hydrogen Sulfide (H2S) gas

    Science.gov (United States)

    Zulkefli, N. N.; Masdar, M. S.; Isahak, W. R. W.; Jahim, J.; Majlan, E. H.; Rejab, S. A. M.; Lye, C. C.

    2017-06-01

    Hydrogen sulfide, H2S, a pollutant in biofuel gas, i.e., biohydrogen and biomethane, is produced at concentrations ranging from 100 ppm to 10,000 ppm and is recommended to be removed at the early stage of gas purification because it is known as a problematic compound. In this study, adsorption technologies show a promising technique to remove H2S from biofuel gas, which mainly depends on the operating parameters and adsorbent ability. In this study, the development of the models is important to investigate the fundamentals of H2S adsorption mechanism. The fitted mathematics model was performed by considering several assumptions made for fixed-bed adsorption, leading to the determination of the breakthrough curve by solving a set of partial differential equations (PDEs). The operating parameters were as follows: varied inlet concentration at 1000 ppm to 10,000 ppm, flow rate at 0.2 L/min to 0.6 L/min, length bed used at 10 cm to 30 cm, and pressure at 1.5 atm to 5 atm. The adsorption performance was also studied by using commercial activated carbon such as palm kernel shell (PKS-AC), coconut shell activated carbon (coconut shell-AC), and zeolite ZSM-5. To support the effectiveness of the mathematical models, the adsorption test was performed by loading the adsorbent into the fixed-bed adsorption column at an overall diameter of 6 cm and height of 30 cm. The system operated under room temperature, H2S inlet concentration of 1000 ppm, and varying flow rate as in the modelling for PKS-AC. As a result, in the modelling study, the inlet concentration effect was highest in adsorption capacity, breakthrough time, and exhaustion time. However, the increase of flow rate and length bed used only affected the breakthrough and exhaustion times but not adsorption capacity. The total pressure used did not affect adsorption performance. Coconut shell-AC shows longer exhaustion time compared with other adsorbents due to the less frequent changes of adsorbent. In the experimental

  19. Strain gradient plasticity modeling of hydrogen diffusion to the crack tip

    DEFF Research Database (Denmark)

    Martínez Pañeda, Emilio; del Busto, S.; Niordson, Christian Frithiof

    2016-01-01

    In this work hydrogen diffusion towards the fracture process zone is examined accounting for local hardening due to geometrically necessary dislocations (GNDs) by means of strain gradient plasticity (SGP). Finite element computations are performed within the finite deformation theory...

  20. A Model for Hydrogen Thermal Conductivity and Viscosity Including the Critical Point

    Science.gov (United States)

    Wagner, Howard A.; Tunc, Gokturk; Bayazitoglu, Yildiz

    2001-01-01

    In order to conduct a thermal analysis of heat transfer to liquid hydrogen near the critical point, an accurate understanding of the thermal transport properties is required. A review of the available literature on hydrogen transport properties identified a lack of useful equations to predict the thermal conductivity and viscosity of liquid hydrogen. The tables published by the National Bureau of Standards were used to perform a series of curve fits to generate the needed correlation equations. These equations give the thermal conductivity and viscosity of hydrogen below 100 K. They agree with the published NBS tables, with less than a 1.5 percent error for temperatures below 100 K and pressures from the triple point to 1000 KPa. These equations also capture the divergence in the thermal conductivity at the critical point

  1. Modeling, Testing and Deploying a Multifunctional Radiation Shielding / Hydrogen Storage Unit Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This project addresses two vital problems for long-term space travel activities: radiation shielding and hydrogen storage for power and propulsion. While both...

  2. Modelling of hydrogen thermal desorption spectrum in nonlinear dynamical boundary-value problem

    Science.gov (United States)

    Kostikova, E. K.; Zaika, Yu V.

    2016-11-01

    One of the technological challenges for hydrogen materials science (including the ITER project) is the currently active search for structural materials with various potential applications that will have predetermined limits of hydrogen permeability. One of the experimental methods is thermal desorption spectrometry (TDS). A hydrogen-saturated sample is degassed under vacuum and monotone heating. The desorption flux is measured by mass spectrometer to determine the character of interactions of hydrogen isotopes with the solid. We are interested in such transfer parameters as the coefficients of diffusion, dissolution, desorption. The paper presents a distributed boundary-value problem of thermal desorption and a numerical method for TDS spectrum simulation, where only integration of a nonlinear system of low order (compared with, e.g., the method of lines) ordinary differential equations (ODE) is required. This work is supported by the Russian Foundation for Basic Research (project 15-01-00744).

  3. Equilibrium Modeling for Hydrogen Isotope Separation by Cryogenic Adsorption%氢同位素低温吸附分离的平衡吸附模型

    Institute of Scientific and Technical Information of China (English)

    张东辉; 周理; 苏伟; 孙艳

    2006-01-01

    The separation of hydrogen and deuterium by cryogenic adsorption was conducted, using the molecular sieve 5A as adsorbent, helium as the carrier gas in a fixed column. The breakthrough curves of hydrogen, deuterium and the mixture of two components in helium carrier gas were measured, a separation factor, approximately 2, for the hydrogen-deuterium binary mixture was obtained. The equilibrium model was built for simulation of the concentration distribution for single hydrogen, deuterium and their mixture with helium carrier in the fixed column, and the simulation compared well with the experimental results.

  4. Experimental and modelling evaluation of an ammonia-fuelled microchannel reactor for hydrogen generation / Steven Chiuta

    OpenAIRE

    Chiuta, Steven

    2015-01-01

    In this thesis, ammonia (NH3) decomposition was assessed as a fuel processing technology for producing on-demand hydrogen (H2) for portable and distributed fuel cell applications. This study was motivated by the present lack of infrastructure to generate H2 for proton exchange membrane (PEM) fuel cells. An overview of past and recent worldwide research activities in the development of reactor technologies for portable and distributed hydrogen generation via NH3 decomposition wa...

  5. Macro-System Model: A Federated Object Model for Cross-Cutting Analysis of Hydrogen Production, Delivery, Consumption and Associated Emissions; Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Ruth, M.; Diakov, V.; Goldsby, M. E.; Sa, T. J.

    2010-12-01

    It is commonly accepted that the introduction of hydrogen as an energy carrier for light-duty vehicles involves concomitant technological development of infrastructure elements, such as production, delivery, and consumption, all associated with certain emission levels. To analyze these at a system level, the suite of corresponding models developed by the United States Department of Energy and involving several national laboratories is combined in one macro-system model (MSM). The macro-system model is being developed as a cross-cutting analysis tool that combines a set of hydrogen technology analysis models. Within the MSM, a federated simulation framework is used for consistent data transfer between the component models. The framework is built to suit cross-model as well as cross-platform data exchange and involves features of 'over-the-net' computation.

  6. Catalyst Design for the Electrocatalytic Hydrogenation of Model Compounds in the Presence of Sulfur

    Science.gov (United States)

    Murphy, Sean

    In this research, the electrocatalytic hydrogenation of 2-cyclohexen-1-one by Ni-Wand W-S catalysts is investigated. The objective was to demonstrate catalytic activity of sulfide-based electrodes for the hydrogenation reaction in the presence of sulfur containing molecules representative of those found in bitumen distillate fractions. Ni and Pd catalysts were investigated as control standards for the hydrogenation reaction. Both catalysts were found to be ineffective in the presence of sulfur. Ni-W composite films supported on aluminum have been shown to be catalytically active for the electrocatalytic hydrogenation of 2-cyclohexen-1-one, but are poisoned in the presence of sulfur. WS2 catalysts particles supported on vitreous carbon have been shown to be active for the electrocatalytic hydrogenation in the presence of sulfur. The ionic liquid 1-butyl-3-methyl-imidazlium tetrafluoroborate was investigated as a solvent for e1ectrocatalytic hydrogenation reactions. It was found to be incompatible with a vitreous carbon anode and reacted immediately producing an insulating film.

  7. Evaluation of a diffusion/trapping model for hydrogen ingress in high-strength alloys. Annual technical report Sep-Nov 91

    Energy Technology Data Exchange (ETDEWEB)

    Pound, B.G.

    1991-11-21

    A potentiostatic pulse technique was used to study the ingress of hydrogen in titanium (pure and grade 2) in an acetate buffer. Hydrogen ingress did not occur with pure titanium, indicating that the surface oxide is an effective barrier to hydrogen entry. In contrast, the data for Ti grade 2 were shown to fit a model for hydrogen diffusion and trapping, allowing values to be determined for the irreversible trapping constant (k) and the flux of hydrogen into the metal. Two values of k were obtained, depending on the level of hydrogen present in the metal. The density of irreversible traps calculated from k for low hydrogen levels suggests that the principal irreversible traps may be interstitial nitrogen, but grain boundaries are another possibility. The additional trapping constant obtained for high hydrogen levels is thought to be associated with hydride formation. The irreversible trapping constants for Ti grade 2 are consistent with its susceptibility to hydrogen embrittlement relative to that of other alloys. The results demonstrate that multiple irreversible traps can be distinguished by using the diffusion/trapping model.

  8. Theoretical modeling of infrared spectra of the hydrogen and deuterium bond in aspirin crystal

    Science.gov (United States)

    Ghalla, Houcine; Rekik, Najeh; Michta, Anna; Oujia, Brahim; Flakus, Henryk T.

    2010-01-01

    An extended quantum theoretical approach of the ν IR lineshape of cyclic dimers of weakly H-bonded species is proposed. We have extended a previous approach [M.E.-A. Benmalti, P. Blaise, H.T. Flakus, O. Henri-Rousseau, Chem. Phys. 320 (2006) 267] by accounting for the anharmonicity of the slow mode which is described by a "Morse" potential in order to reproduce the polarized infrared spectra of the hydrogen and deuterium bond in acetylsalicylic acid (aspirin) crystals. From comparison of polarized IR spectra of isotopically neat and isotopically diluted aspirin crystals it resulted that centrosymmetric aspirin dimer was the bearer of the crystal main spectral properties. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer and a strong non-adiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Within the strong anharmonic coupling theory, according to which the X-H→⋯Y high-frequency mode is anharmonically coupled to the H-bond bridge, this model incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the anharmonicity for the H-bond bridge. The spectral density is obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The evaluated spectra are in fairly good agreement with the experimental ones by using a minimum number of independent parameters. The effect of deuteration has been well reproduced by reducing simply the angular frequency of the fast mode and the anharmonic coupling parameter.

  9. Cytoprotective effects of hydrogen sulfide in novel rat models of non-erosive esophagitis.

    Directory of Open Access Journals (Sweden)

    Oksana Zayachkivska

    Full Text Available Non-erosive esophagitis is a chronic inflammatory condition of the esophagus and is a form of gastroesophageal reflux disease. There are limited treatment options for non-erosive esophagitis, and it often progresses to Barrett's esophagus and esophageal carcinoma. Hydrogen sulfide has been demonstrated to be a critical mediator of gastric and intestinal mucosal protection and repair. However, roles for H2S in esophageal mucosal defence, inflammation and responses to injury have not been reported. We therefore examined the effects of endogenous and exogenous H2S in rat models of non-erosive esophagitis. Mild- and moderate-severity non-erosive esophagitis was induced in rats through supplementation of drinking water with fructose, plus or minus exposure to water-immersion stress. The effects of inhibitors of H2S synthesis or of an H2S donor on severity of esophagitis was then examined, along with changes in serum levels of a pro- and an anti-inflammatory cytokine (IL-17 and IL-10, respectively. Exposure to water-immersion stress after consumption of the fructose-supplemented water for 28 days resulted in submucosal esophageal edema and neutrophil infiltration and the development of lesions in the muscular lamina and basal cell hyperplasia. Inhibition of H2S synthesis resulted in significant exacerbation of inflammation and injury. Serum levels of IL-17 were significantly elevated, while serum IL-10 levels were reduced. Treatment with an H2S donor significantly reduced the severity of esophageal injury and inflammation and normalized the serum cytokine levels. The rat models used in this study provide novel tools for studying non-erosive esophagitis with a range of severity. H2S contributes significantly to mucosal defence in the esophagus, and H2S donors may have therapeutic value in treating esophageal inflammation and injury.

  10. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere VI. Helium in the Chromosphere

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-07-01

    Full Text Available Molecular hydrogen and hydrides have recently been advanced as vital agents in the generation of emission spectra in the chromosphere. This is a result of the role they play in the formation of condensed hydrogen structures (CHS within the chromosphere (P.M. Robitaille. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere IV. On the Nature of the Chromosphere. Progr. Phys., 2013, v. 3, 15–21. Next to hydrogen, helium is perhaps the most intriguing component in this region of the Sun. Much like other elements, which combine with hydrogen to produce hydrides, helium can form the well-known helium hydride molecular ion, HeH+, and the excited neutral helium hydride molecule, HeH∗. While HeH+ is hypothesized to be a key cosmologicalmolecule, its possible presence in the Sun, and that of its excited neutral counterpart, has not been considered. Still, these hydrides are likely to play a role in the synthesis of CHS, as the He I and He II emission lines strongly suggest. In this regard, the study of helium emission spectra can provide insight into the condensed nature of the Sun, especially when considering the 10830 Å line associated with the 23P→2 3S triplet state transition. This line is strong in solar prominences and can be seen clearly on the disk. The excessive population of helium triplet states cannot be adequately explained using the gaseous models, since these states should be depopulated by collisional processes. Conversely, when He-based molecules are used to build CHS in a liquid metallic hydrogen model, an ever increasing population of the 23S and 23P states might be expected. The overpopulation of these triplet states leads to the conclusion that these emission lines are unlikely to be produced through random collisional or photon excitation, as required by the gaseous models. This provides a significant hurdle for these models. Thus, the strong 23P→2 3S lines and the overpopulation of the helium triplet

  11. Study and modeling of the evolution of gas-liquid partitioning of hydrogen sulfide in model solutions simulating winemaking fermentations.

    Science.gov (United States)

    Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

    2015-04-01

    The knowledge of gas-liquid partitioning of aroma compounds during winemaking fermentation could allow optimization of fermentation management, maximizing concentrations of positive markers of aroma and minimizing formation of molecules, such as hydrogen sulfide (H2S), responsible for defects. In this study, the effect of the main fermentation parameters on the gas-liquid partition coefficients (Ki) of H2S was assessed. The Ki for this highly volatile sulfur compound was measured in water by an original semistatic method developed in this work for the determination of gas-liquid partitioning. This novel method was validated and then used to determine the Ki of H2S in synthetic media simulating must, fermenting musts at various steps of the fermentation process, and wine. Ki values were found to be mainly dependent on the temperature but also varied with the composition of the medium, especially with the glucose concentration. Finally, a model was developed to quantify the gas-liquid partitioning of H2S in synthetic media simulating must to wine. This model allowed a very accurate prediction of the partition coefficient of H2S: the difference between observed and predicted values never exceeded 4%.

  12. Novel experimental methods for assessment of hydrogen storage capacity and modelling of sorption in Cu-BTC

    Energy Technology Data Exchange (ETDEWEB)

    Khvostikova, O. [IFW Dresden, Institute for Complex Materials, P.O. Box 27 01 16, D-01171 Dresden (Germany); Institut fuer Werkstoffwissenschaft, TU Dresden, Helmholtzstr. 7, D-01069 Dresden (Germany); Assfour, B.; Seifert, G. [Institut fuer Physikalische Chemie, TU Dresden, Bergstr. 66b, D-01062 Dresden (Germany); Hermann, H.; Horst, A.; Ehrenberg, H. [IFW Dresden, Institute for Complex Materials, P.O. Box 27 01 16, D-01171 Dresden (Germany)

    2010-10-15

    Novel experimental procedures for hydrogen adsorption studies are presented. The methods provide an important advantage: pure material sorption behaviour can be directly determined without the use of equations of state (EOS) at low temperatures. The storage properties of Cu-BTC [Cu{sub 3}(BTC){sub 2}, BTC - 1,3,5-benzenetricarboxylate] were investigated under different thermodynamic conditions. The maximum hydrogen uptake of 4.6 wt% was observed at 25 K. We compared the results obtained in this work with previously reported experimental data to prove the validity of the novel methods for the hydrogen sorption measurements. The experimental data of the present work show a good agreement with the results reported in the literature. Additionally, the modelling of the hydrogen sorption processes in Cu-BTC was carried out. The simulations were performed in the form of isotherms and isobars. Fairly good agreement with experimental data has been achieved. Uncertainties in MOF-H{sub 2} interactions are most likely the major reasons for the remaining difference between simulations and experiments. (author)

  13. Elastic, charge transfer, and related transport cross sections for proton impact of atomic hydrogen for astrophysical and laboratory plasma modeling

    Science.gov (United States)

    Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.

    2016-04-01

    Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10-4-104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.

  14. 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.

  15. Modelling of Impulsional pH Variations Using ChemFET-Based Microdevices: Application to Hydrogen Peroxide Detection

    OpenAIRE

    Abdou Karim Diallo; Lyes Djeghlaf; Jerome Launay; Pierre Temple-Boyer

    2014-01-01

    This work presents the modelling of impulsional pH variations in microvolume related to water-based electrolysis and hydrogen peroxide electrochemical oxidation using an Electrochemical Field Effect Transistor (ElecFET) microdevice. This ElecFET device consists of a pH-Chemical FET (pH-ChemFET) with an integrated microelectrode around the dielectric gate area in order to trigger electrochemical reactions. Combining oxidation/reduction reactions on the microelectrode, water self-ionization and...

  16. A mathematical model of the maximum power density attainable in an alkaline hydrogen/oxygen fuel cell

    Science.gov (United States)

    Kimble, Michael C.; White, Ralph E.

    1991-01-01

    A mathematical model of a hydrogen/oxygen alkaline fuel cell is presented that can be used to predict the polarization behavior under various power loads. The major limitations to achieving high power densities are indicated and methods to increase the maximum attainable power density are suggested. The alkaline fuel cell model describes the phenomena occurring in the solid, liquid, and gaseous phases of the anode, separator, and cathode regions based on porous electrode theory applied to three phases. Fundamental equations of chemical engineering that describe conservation of mass and charge, species transport, and kinetic phenomena are used to develop the model by treating all phases as a homogeneous continuum.

  17. Modeling the Solid-Liquid Equilibrium in Pharmaceutical-Solvent Mixtures: Systems with Complex Hydrogen Bonding Behvaior

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Economou, Ioannis; Kontogeorgis, Georgios

    2009-01-01

    A methodology is suggested for modeling the phase equilibria of complex chemical mixtures with an equation of state (EoS) for the case where only limited experimental data exist. The complex hydrogen bonding behavior is explicitly accounted for and the corresponding parameters are adopted from......, accurate correlations were obtained. The prediction ability of the approach was evaluated against predictions from the COSMO-RS model. A thorough discussion is made for the appropriate modeling of solid solubility considering the effect of the difference of the heat capacities of the solute in liquid...

  18. Solubility of block copolymer surfactants in compressed CO{sub 2} using a lattice fluid hydrogen-bonding model

    Energy Technology Data Exchange (ETDEWEB)

    Takishima, Shigeki; O`Neill, M.L.; Johnston, K.P. [Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering

    1997-07-01

    Supercritical carbon dioxide (CO{sub 2}) is an environmentally benign alternative to organic solvents in chemical processing. The solubilities of the homopolymers poly(ethylene glycol), poly(ethylene glycol) dimethyl ether (PEGDME), and poly(propylene glycol) (PPG) in CO{sub 2} were correlated with a lattice fluid hydrogen-bonding (LFHB) model, which was then used to predict solubilities of Pluronic L (PEG-PPG-PEG) and Pluronic R (PPG-PEG-PPG) triblock copolymers. Simple averaging rules were developed to evaluate the physical properties of the copolymers without introducing any adjustable parameters. For a given average molecular weight, the predictions of the model were quite reasonable and in some cases perhaps more accurate than the data, due to the large polydispersity of the samples. The model predicts the effects of total molecular weight, PEG/PPG ratio, terminal functional groups, temperature, and density on solubility. The much higher solubility of PPG versus PEG is due primarily to steric hindrance from the methyl branch, which weakens segment-segment interactions, and to a lesser extent to the stronger hydrogen bond donor strength of a primary (in the case of PEG) versus a secondary (in the case of PPG) alcohol terminal group. Consequently, the predicted solubilities of Pluronic L surfactants, which have stronger hydrogen bond donors on the terminal groups, are not much smaller than those of Pluronic R surfactants for given molecular weights of the blocks.

  19. Modeling the Effect of Dissolved Hydrogen Sulfide on Mg2+-water Complex on Dolomite {104} Surfaces

    CERN Document Server

    Shen, Zhizhang; Brown, Philip E; Szlufarska, Izabela; Xu, Huifang

    2016-01-01

    The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved hydrogen sulfide. To characterize the role of dissolved hydrogen sulfide in the dehydration of surface Mg 2+ ions, ab initio simulations based on density functional theory (DFT) were carried out to study the thermodynamics of competitive adsorption of hydrogen sulfide and water on dolomite (104) surfaces from solution. We find that water is thermodynamically more stable on the surface with the difference in adsorption energy of -13.6 kJ/mol (in vacuum) and -12.8 kJ/mol (in aqueous solution). However, aqueous hydrogen sulfide adsorbed on the surface increases the Mg2+-H2O distances on surrounding surface sites. Two possible mechanisms were proposed for the catalytic effects of adsorbed hydrogen sulfide on the anhydrous Ca-Mg-carbonate crystallization at low temperature.

  20. Thermodynamics of various F420 coenzyme models as sources of electrons, hydride ions, hydrogen atoms and protons in acetonitrile.

    Science.gov (United States)

    Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing

    2015-06-14

    32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme.

  1. Rate constants for 1,5- and 1,6-hydrogen atom transfer reactions of mono-, di-, and tri-aryl-substituted donors, models for hydrogen atom transfers in polyunsaturated fatty acid radicals.

    Science.gov (United States)

    DeZutter, Christopher B; Horner, John H; Newcomb, Martin

    2008-03-06

    Rate constants for 1,5- and 1,6-hydrogen atom transfer reactions in models of polyunsaturated fatty acid radicals were measured via laser flash photolysis methods. Photolyses of PTOC (pyridine-2-thioneoxycarbonyl) ester derivatives of carboxylic acids gave primary alkyl radicals that reacted by 1,5-hydrogen transfer from mono-, di-, and tri-aryl-substituted positions or 1,6-hydrogen transfer from di- and tri-aryl-substituted positions to give UV-detectable products. Rate constants for reactions in acetonitrile at room temperature ranged from 1 x 10(4) to 4 x 10(6) s(-1). The activation energies for a matched pair of 1,5- and 1,6-hydrogen atom transfers giving tri-aryl-substituted radicals were approximately equal, as were the primary kinetic isotope effects, but the 1,5-hydrogen atom transfer reaction was 1 order of magnitude faster at room temperature than the 1,6-hydrogen atom transfer reaction due to a less favorable entropy of activation for the 1,6-transfer reaction. Solvent effects on the rate constants for the 1,5-hydrogen atom transfer reaction of the 2-[2-(diphenylmethyl)phenyl]ethyl radical at ambient temperature were as large as a factor of 2 with the reaction increasing in rate in lower polarity solvents. Hybrid density functional theory computations for the 1,5- and 1,6-hydrogen atom transfers of the tri-aryl-substituted donors were in qualitative agreement with the experimental results.

  2. Discrete kink dynamics in hydrogen-bonded chains: The one-component model

    DEFF Research Database (Denmark)

    Karpan, V. M.; Zolotaryuk, Yaroslav; Christiansen, Peter Leth

    2002-01-01

    We study topological solitary waves (kinks and antikinks) in a nonlinear one-dimensional Klein-Gordon chain with the on-site potential of a double-Morse type. This chain is used to describe the collective proton dynamics in quasi-one-dimensional networks of hydrogen bonds, where the on-site poten......We study topological solitary waves (kinks and antikinks) in a nonlinear one-dimensional Klein-Gordon chain with the on-site potential of a double-Morse type. This chain is used to describe the collective proton dynamics in quasi-one-dimensional networks of hydrogen bonds, where the on...

  3. Modelling NiFe hydrogenases: nickel-based electrocatalysts for hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Canaguier, S.; Artero, V.; Fontecave, M. [CEA, DSV, iRTSV, Lab Chim Biol Metaux, CEA-CNRS-Univ Grenoble 1, UMR 5249, F-38054 Grenoble 9 (France)

    2008-07-01

    NiFe hydrogenases are unique enzymes that catalyze the H{sup +}/H{sub 2} interconversion with remarkable efficiency. The determination of the tridimensional structure of their active site (a sulfur-rich dinuclear nickel-iron cluster with diatomic cyanide and carbonyl ligands) has stimulated the synthesis of a variety of nickel-based complexes as potential electrocatalysts for hydrogen production. These catalysts may provide an adequate alternative to platinum. This paper gives an historical perspective of this biomimetic structural approach and then focusses on recently reported bio-inspired functional mimics displaying electrocatalytic activity for hydrogen production. (authors)

  4. Mapping the force field of a hydrogen-bonded assembly

    Science.gov (United States)

    Sweetman, A. M.; Jarvis, S. P.; Sang, Hongqian; Lekkas, I.; Rahe, P.; Wang, Yu; Wang, Jianbo; Champness, N. R.; Kantorovich, L.; Moriarty, P.

    2014-05-01

    Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic force microscopy (DFM) to quantitatively map the tip-sample force field for naphthalene tetracarboxylic diimide molecules hydrogen-bonded in two-dimensional assemblies. A comparison of experimental images and force spectra with their simulated counterparts shows that intermolecular contrast arises from repulsive tip-sample interactions whose interpretation can be aided via an examination of charge density depletion across the molecular system. Interpreting DFM images of hydrogen-bonded systems therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

  5. Mapping the force-field of a hydrogen bonded assembly

    Science.gov (United States)

    Moriarty, Philip

    2014-03-01

    Hydrogen-bonding underpins the structure, properties, and dynamics of a vast array of systems spanning a wide variety of scientific fields. From the striking complexity of the phase diagram of H2O and the elegance of base pair interactions in DNA, to the directionality inherent in supramolecular self-assembly at surfaces, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the H-bond, including the magnitude of the force and binding energy, force constant, and decay length associated with the interaction, have been vigorously debated for many decades. I will discuss how dynamic force microscopy (DFM) using a qPlus sensor can quantitatively map the tip-sample force-field for naphthalene tetracarboxylic diimide (NTCDI) molecules hydrogen-bonded in 2D assemblies. A comparison of experimental images and force spectra with their simulated counterparts from density functional theory calculations shows that image contrast due to intermolecular hydrogen bonds arises fundamentally from charge density depletion due to strong tip-sample interactions. Interpretation of DFM images of hydrogen bonds therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

  6. Resolution of the discrepancy between Balmer alpha emission rates, the solar Lyman beta flux, and models of geocoronal hydrogen concentration

    Science.gov (United States)

    Levasseur, A.-C.; Meier, R. R.; Tinsley, B. A.

    1976-01-01

    New satellite Balmer alpha measurements and solar Lyman beta flux and line profile measurements, together with new measurements of the zodiacal light intensity used in correcting both ground and satellite Balmer alpha measurements for the effects of the Fraunhofer line in the zodiacal light, have been used in a reevaluation of the long-standing discrepancy between ground-based Balmer alpha emission rates and other geocoronal hydrogen parameters. The solar Lyman beta line center flux is found to be (4.1 plus or minus 1.3) billion photons per sq cm per sec per angstrom at S(10.7) equals 110 and, together with a current hydrogen model which has 92,000 atoms per cu cm at 650 km for T(inf) equals 950 K, gives good agreement between calculated Balmer alpha emission rates and the ground-based and satellite measurements.

  7. Pd Nanoparticles and MOFs Synergistically Hybridized Halloysite Nanotubes for Hydrogen Storage

    Science.gov (United States)

    Jin, Jiao; Ouyang, Jing; Yang, Huaming

    2017-03-01

    Natural halloysite nanotubes (HNTs) were hybridized with metal-organic frameworks (MOFs) to prepare novel composites. MOFs were transformed into carbon by carbonization calcination, and palladium (Pd) nanoparticles were introduced to build an emerging ternary compound system for hydrogen adsorption. The hydrogen adsorption capacities of HNT-MOF composites were 0.23 and 0.24 wt%, while those of carbonized products were 0.24 and 0.27 wt% at 25 °C and 2.65 MPa, respectively. Al-based samples showed higher hydrogen adsorption capacities than Zn-based samples on account of different selectivity between metal and hydrogen and approximate porous characteristics. More pore structures are generated by the carbonization reaction from metal-organic frameworks into carbon; high specific surface area, uniform pore size, and large pore volume benefited the hydrogen adsorption ability of composites. Moreover, it was also possible to promote hydrogen adsorption capacity by incorporating Pd. The hydrogen adsorption capacity of ternary compound, Pd-C-H3-MOFs(Al), reached 0.32 wt% at 25 °C and 2.65 MPa. Dissociation was assumed to take place on the Pd particles, then atomic and molecule hydrogen spilled over to the structure of carboxylated HNTs, MOFs, and the carbon products for enhancing the hydrogen adsorption capacity.

  8. Incoherent neutron-scattering determination of hydrogen content: Theory and modeling

    NARCIS (Netherlands)

    Perego, R.C.; Blaauw, M.

    2005-01-01

    Hydrogen concentrations of 0 up to 350 mg/kg in a titanium alloy have been determined at National Institute of Standards and Technology (NIST) with neutron incoherent scattering (NIS) and with cold neutron prompt gamma activation analysis. The latter is a well-established technique, while the former

  9. First Principles Modeling of the Performance of a Hydrogen-Peroxide-Driven Chem-E-Car

    Science.gov (United States)

    Farhadi, Maryam; Azadi, Pooya; Zarinpanjeh, Nima

    2009-01-01

    In this study, performance of a hydrogen-peroxide-driven car has been simulated using basic conservation laws and a few numbers of auxiliary equations. A numerical method was implemented to solve sets of highly non-linear ordinary differential equations. Transient pressure and the corresponding traveled distance for three different car weights are…

  10. Photocatalytic hydrogen production from a simple water-soluble [FeFe]-hydrogenase model system.

    Science.gov (United States)

    Cao, Wei-Ning; Wang, Feng; Wang, Hong-Yan; Chen, Bin; Feng, Ke; Tung, Chen-Ho; Wu, Li-Zhu

    2012-08-21

    Combined with a simple water soluble [FeFe]-hydrogenase mimic 1, Ru(bpy)(3)(2+) and ascorbic acid enable hydrogen production photocatalytically. More than 88 equivalents of H(2) were achieved in water, which is much better than that obtained in an organic solvent or a mixture of organic solvent and water.

  11. A Barrier Options Approach to Modeling Project Failure : The Case of Hydrogen Fuel Infrastructure

    NARCIS (Netherlands)

    Engelen, P.J.; Kool, C.J.M.; Li, Y.

    2016-01-01

    Hydrogen fuel cell vehicles have the potential to contribute to a sustainable transport system with zero tailpipe emissions. This requires the construction of a network of fuel stations, a long-term, expensive and highly uncertain investment. We contribute to the literature by including a knock-out

  12. First Principles Modeling of the Performance of a Hydrogen-Peroxide-Driven Chem-E-Car

    Science.gov (United States)

    Farhadi, Maryam; Azadi, Pooya; Zarinpanjeh, Nima

    2009-01-01

    In this study, performance of a hydrogen-peroxide-driven car has been simulated using basic conservation laws and a few numbers of auxiliary equations. A numerical method was implemented to solve sets of highly non-linear ordinary differential equations. Transient pressure and the corresponding traveled distance for three different car weights are…

  13. Integration of phase change materials in compressed hydrogen gas systems: Modelling and parametric analysis

    DEFF Research Database (Denmark)

    Mazzucco, Andrea; Rothuizen, Erasmus; Jørgensen, Jens-Erik;

    2016-01-01

    temperature. Results show that a 10-mm-thick layer of paraffin wax can absorb enough heat to reduce the adiabatic temperature by 20 K when compared to a standard Type IV tank, but its influence on the hydrogen peak temperature that occurs at the end of refueling is modest. The heat transfer from the gas...

  14. Sustainable hydrogen from bio-oil - Steam reforming of acetic acid as a model oxygenate

    NARCIS (Netherlands)

    Takanabe, K.; Takanabe, Kazuhiro; Aika, Ken-ichi; Seshan, Kulathuiyer; Lefferts, Leonardus

    2004-01-01

    Steam reforming of acetic acid over Pt/ZrO2 catalysts has been investigated. Pt/ZrO2 catalysts are very active, completely converting acetic acid, and give a hydrogen yield close to thermodynamic equilibrium. The catalyst deactivated by formation of oligomers which block the active sites. The

  15. Modeling of fermentative hydrogen production from sweet sorghum extract based on modified ADM1

    DEFF Research Database (Denmark)

    Antonopoulou, Georgia; Gavala, Hariklia N.; Skiadas, Ioannis

    2012-01-01

    of fermentative hydrogen production from the extractable sugars of sweet sorghum biomass. Kinetic parameters for sugars’ consumption and yield coefficients of acetic, propionic and butyric acid production were estimated using the experimental data obtained from the steady states of a CSTR. Batch experiments were...

  16. Modelling of packed bed membrane reactors for autothermal production of ultrapure hydrogen

    NARCIS (Netherlands)

    Tiemersma, T.P.; Patil, C.S.; Sint Annaland, van M.; Kuipers, J.A.M.

    2006-01-01

    The conceptual feasibility of a packed bed membrane reactor for the autothermal reforming (ATR) of methane for the production of ultrapure hydrogen was investigated. By integrating H2 permselective Pd-based membranes under autothermal conditions, a high degree of process integration and intensificat

  17. Hydrogen Sulfide Mitigates Reperfusion Injury in a Porcine Model of Vascularized Composite Autotransplantation

    Science.gov (United States)

    2014-05-01

    supporting an allograft that can improve quality of life but is not lifesaving. The skin component of a VCA is highly immunogenic and, in combination with...insights into hydrogen sulfide-mediated cytoprotection. Antioxid Redox Signal. 2010;12:1203Y1217. Annals of Plastic Surgery & Volume 72, Number 5, May

  18. Treatment with Hydrogen-Rich Saline Delays Disease Progression in a Mouse Model of Amyotrophic Lateral Sclerosis.

    Science.gov (United States)

    Zhang, Yu; Li, Hang; Yang, Chen; Fan, Dan-Feng; Guo, Da-Zhi; Hu, Hui-Jun; Meng, Xiang-En; Pan, Shu-Yi

    2016-04-01

    Amyotrophic lateral sclerosis (ALS) is the most frequent adult-onset motor neuron disease, and accumulating evidence indicates that oxidative mechanisms contribute to ALS pathology, but classical antioxidants have not performed well in clinical trials. The aim of this work was to investigate the effect of treatment with hydrogen molecule on the development of disease in mutant SOD1 G93A transgenic mouse model of ALS. Treatment of mutant SOD1 G93A mice with hydrogen-rich saline (HRS, i.p.) significantly delayed disease onset and prolonged survival, and attenuated loss of motor neurons and suppressed microglial and glial activation. Treatment of mutant SOD1 G93A mice with HRS inhibited the release of mitochondrial apoptogenic factors and the subsequent activation of downstream caspase-3. Furthermore, treatment of mutant SOD1 G93A mice with HRS reduced levels of protein carbonyl and 3-nitrotyrosine, and suppressed formation of reactive oxygen species (ROS), peroxynitrite, and malondialdehyde. Treatment of mutant SOD1 G93A mice with HRS preserved mitochondrial function, marked by restored activities of Complex I and IV, reduced mitochondrial ROS formation and enhanced mitochondrial adenosine triphosphate synthesis. In conclusion, hydrogen molecule may be neuroprotective against ALS, possibly through abating oxidative and nitrosative stress and preserving mitochondrial function.

  19. Application of a modified Anaerobic Digestion Model 1 version for fermentative hydrogen production from sweet sorghum extract by Ruminococcus albus

    Energy Technology Data Exchange (ETDEWEB)

    Ntaikou, I.; Lyberatos, G. [Department of Chemical Engineering, University of Patras, Karatheodori 1 St., 26500 Patras (Greece); Institute of Chemical Engineering and High Temperature Chemical Processes, 26504 Patras (Greece); Gavala, H.N. [Department of Chemical Engineering, University of Patras, Karatheodori 1 St., 26500 Patras (Greece); Copenhagen Institute of Technology (Aalborg University Copenhagen), Section for Sustainable Biotechnology, Department of Biotechnology, Chemistry and Environmental Engineering, Lautrupvang 15, DK 2750 Ballerup (Denmark)

    2010-04-15

    The aim of the present study was to evaluate the effectiveness of a developed, ADM1-based kinetic model for the hydrogen production process in batch and continuous cultures of the bacterium Ruminococcus albus grown on sweet sorghum extract as the sole carbon source. Although sorghum extract is known to contain at least two different sugars, i.e. sucrose and glucose, no biphasic growth was observed in batch cultures as such growth is reported to occur in cultures of R. albus with mixed substrates. Thus, taking into account that the main sugar of sweet sorghum extract is sucrose, batch experiments with different initial concentrations of sucrose were performed in order to estimate the growth kinetics of the bacterium on this substrate. The kinetic parameters used, concerning the endogenous metabolism of the bacterium as well as those concerning the effect of pH and hydrogen partial pressure (P{sub H2}), were the same as those estimated in a previous study with glucose as carbon source. Subsequently, the experimental data of batch and continuous experiments with sweet sorghum extract were simulated based on the already developed, modified ADM1 model accounting for the use of sugar-based substrate. It was shown that the model which was developed on synthetic substrates was successful in adequately describing the behavior of the microorganism on a real substrate such as sweet sorghum extract and predicting the experimental results quite well with a deviation of the model predictions from the experimental results being between 5-18% for the hydrogen yield. (author)

  20. Hydrogen Fuelling Stations

    DEFF Research Database (Denmark)

    Rothuizen, Erasmus Damgaard

    This thesis concerns hydrogen fuelling stations from an overall system perspective. The study investigates thermodynamics and energy consumption of hydrogen fuelling stations for fuelling vehicles for personal transportation. For the study a library concerning the components in a hydrogen fuelling...... station has been developed in Dymola. The models include the fuelling protocol (J2601) for hydrogen vehicles made by Society of Automotive Engineers (SAE) and the thermodynamic property library CoolProp is used for retrieving state point. The components in the hydrogen fuelling library are building up....... A system consisting of one high pressure storage tank is used to investigate the thermodynamics of fuelling a hydrogen vehicle. The results show that the decisive parameter for how the fuelling proceeds is the pressure loss in the vehicle. The single tank fuelling system is compared to a cascade fuelling...

  1. 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].

  2. Hydrogen Embrittlement of Structural Steels

    Energy Technology Data Exchange (ETDEWEB)

    Somerday, Brian P.; San Marchi, Christopher W

    2014-08-01

    Carbon-manganese steels are candidates for the structural materials in hydrogen gas pipelines; however, it is well known that these steels are susceptible to hydrogen embrittlement. Decades of research and industrial experience have established that hydrogen embrittlement compromises the structural integrity of steel components. This experience has also helped identify the failure modes that can operate in hydrogen containment structures. As a result, there are tangible ideas for managing hydrogen embrittlement in steels and quantifying safety margins for steel hydrogen containment structures. For example, fatigue crack growth aided by hydrogen embrittlement is a well-established failure mode for steel hydrogen containment structures subjected to pressure cycling. This pressure cycling represents one of the key differences in operating conditions between current hydrogen pipelines and those anticipated in a hydrogen delivery infrastructure. Applying structural integrity models in design codes coupled with measurement of relevant material properties allows quantification of the reliability/integrity of steel hydrogen pipelines subjected to pressure cycling. Furthermore, application of these structural integrity models is aided by the development of physics-based predictive models, which provide important insights such as the effects of microstructure on hydrogen-assisted fatigue crack growth. Successful implementation of these structural integrity and physics-based models enhances confidence in the design codes and enables decisions about materials selection and operating conditions for reliable and efficient steel hydrogen pipelines.

  3. Safety-barrier diagrams as a tool for modelling safety of hydrogen applications

    DEFF Research Database (Denmark)

    Duijm, Nijs Jan; Markert, Frank

    2009-01-01

    Safety-barrier diagrams have proven to be a useful tool in documenting the safety measures taken to prevent incidents and accidents in process industry. Especially during the introduction of new hydrogen technologies or applications, as e.g. hydrogen refuelling stations, safety-barrier diagrams...... are considered a valuable supplement to other traditional risk analysis tools to support the communication with authorities and other stakeholders during the permitting process. Another advantage of safety-barrier diagrams is that they highlight the importance of functional and reliable safety barriers in any...... system and here is a direct focus on those barriers that need to be subject to safety management in terms of design and installation, operational use, inspection and monitoring, and maintenance. Safety-barrier diagrams support both quantitative and qualitative approaches. The paper will describe...

  4. Safety-barrier diagrams as a tool for modelling safety of hydrogen applications

    DEFF Research Database (Denmark)

    Duijm, Nijs Jan; Markert, Frank

    2009-01-01

    system and here is a direct focus on those barriers that need to be subject to safety management in terms of design and installation, operational use, inspection and monitoring, and maintenance. Safety-barrier diagrams support both quantitative and qualitative approaches. The paper will describe......Safety-barrier diagrams have proven to be a useful tool in documenting the safety measures taken to prevent incidents and accidents in process industry. Especially during the introduction of new hydrogen technologies or applications, as e.g. hydrogen refuelling stations, safety-barrier diagrams...... are considered a valuable supplement to other traditional risk analysis tools to support the communication with authorities and other stakeholders during the permitting process. Another advantage of safety-barrier diagrams is that they highlight the importance of functional and reliable safety barriers in any...

  5. Reacting Flow of Hydrogen Chloride and Ammonia in Experimental and Numerical Modelling

    Institute of Scientific and Technical Information of China (English)

    Dariusz Kardas; Katarzyna Falkowska

    2003-01-01

    The experimental and numerical investigations of the flow with reaction of two gases: hydrogen chloride HCl and ammonia NH_3 were performed.The article contains description of the visualisation method of the formation and flow of particles of ammonia chloride NH_4Cl.Analyses of mean concentration and variance of concentration fluctuations of dispersed phase were performed for different outputs of gases.Numerical calculations were performed for analysed phenomenon. Both numerical and visualisation results were matched and compared.

  6. Two Temperature Modeling and Experimental Measurements of Laser Sustained Hydrogen Plasmas

    Science.gov (United States)

    1993-05-01

    Thermal Rocket Performance," AIAA Paper 88-2774, AIAA Thermophysics...Krier, H., and Mazumder, J. (1990). "Continuous Wave Laser Sustained Hydrogen Plasmas for Thermal Rocket Propulsion," AIAA Paper 90-2637, AIAA/DGLR...Schwartz, S., Mertogul, A.E., Chen, X., Krier, H., and Mazumder, J. (1990). "Laser-Sustained Argon Plasmas for Thermal Rocket Propulsion," Journal of Propulsion and Power, Vol. 6, No. 1, pp. 38-45, January-February 1990.

  7. Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar.

    Science.gov (United States)

    Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

    2014-01-01

    This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm(3) at a gasification temperature of 1500 K and equivalence ratio of 0.15.

  8. Analysis of Hydrogen Generation through Thermochemical Gasification of Coconut Shell Using Thermodynamic Equilibrium Model Considering Char and Tar

    Science.gov (United States)

    Rupesh, Shanmughom; Muraleedharan, Chandrasekharan; Arun, Palatel

    2014-01-01

    This work investigates the potential of coconut shell for air-steam gasification using thermodynamic equilibrium model. A thermodynamic equilibrium model considering tar and realistic char conversion was developed using MATLAB software to predict the product gas composition. After comparing it with experimental results the prediction capability of the model is enhanced by multiplying equilibrium constants with suitable coefficients. The modified model is used to study the effect of key process parameters like temperature, steam to biomass ratio, and equivalence ratio on product gas yield, composition, and heating value of syngas along with gasification efficiency. For a steam to biomass ratio of unity, the maximum mole fraction of hydrogen in the product gas is found to be 36.14% with a lower heating value of 7.49 MJ/Nm3 at a gasification temperature of 1500 K and equivalence ratio of 0.15. PMID:27433487

  9. Protective effect of hydrogen sulfide on hyperbaric hyperoxia-induced lung injury in a rat model.

    Science.gov (United States)

    Liu, Wenwu; Liu, Kehuan; Ma, Chunqing; Yu, Jiangang; Peng, Zhaoyun; Huang, Guoyang; Cai, Zhiyu; Li, Runping; Xu, Weigang; Sun, Xuejun; Liu, Kan; Zheng, Juan

    2014-01-01

    Hyperbaric oxygen therapy is one of the most widely used clinical interventions to counteract insufficient pulmonary oxygen delivery in patients with severe lung injury. However, prolonged exposure to hyperoxia leads to inflammation and acute lung injury. This study aimed to investigate the protective effect of hydrogen sulfide on hyperbaric hyperoxia-induced lung injury. Rats were intraperitoneally treated with sodium hydrosulphide (NaHS) at 28 μmol/kg immediately before hyperoxia exposure and then exposed to pure oxygen at 2.5 atmospheres absolute (atm abs) with continuous ventilation for six hours, Immediately after hyperoxia exposure, rats were sacrificed via anesthesia. The bronchoalveolar lavage fluid (BALF) was harvested for the detection of protein concentration and IL-1 content, and the lungs were collected for HE staining, TUNEL staining and detection of wet/dry weight ratio. Our results showed hyperbaric hyperoixa exposure could significantly damage the lung (HE staining), increase the protein and IL-13 in the BALF, elevate the wet/dry Weight ratio and raise the TUNEL positive cells. However, pre-treatment with hydrogen sulfide improved the lung morphology, reduced the TUNEL positive cells and attenuated the lung inflammation (reduction in IL-13 of BALF and HE staining). Taken together, our findings indicate that hydrogen sulfide pretreatment may exert protective effects on hyperbaric hyperoxia-induced lung injury.

  10. Modeling of a CeO2 thermochemistry reduction process for hydrogen production by solar concentrated energy

    Science.gov (United States)

    Valle-Hernández, Julio; Romero-Paredes, Hernando; Arancibia-Bulnes, Camilo A.; Villafan-Vidales, Heidi I.; Espinosa-Paredes, Gilberto

    2016-05-01

    In this paper the simulation of the thermal reduction for hydrogen production through the decomposition of cerium oxide is presented. The thermochemical cycle for hydrogen production consists of the endothermic reduction of CeO2 at high temperature, where concentrated solar energy is used as a source of heat; and of the subsequent steam hydrolysis of the resulting cerium oxide to produce hydrogen. For the thermochemical process, a solar reactor prototype is proposed; consisting of a cubic receptacle made of graphite fiber thermally insulated. Inside the reactor a pyramidal arrangement with nine tungsten pipes is housed. The pyramidal arrangement is made respect to the focal point where the reflected energy is concentrated. The solar energy is concentrated through the solar furnace of high radiative flux. The endothermic step is the reduction of the cerium oxide to lower-valence cerium oxide, at very high temperature. The exothermic step is the hydrolysis of the cerium oxide (III) to form H2 and the corresponding initial cerium oxide made at lower temperature inside the solar reactor. For the modeling, three sections of the pipe where the reaction occurs were considered; the carrier gas inlet, the porous medium and the reaction products outlet. The mathematical model describes the fluid mechanics; mass and energy transfer occurring therein inside the tungsten pipe. Thermochemical process model was simulated in CFD. The results show a temperature distribution in the solar reaction pipe and allow obtaining the fluid dynamics and the heat transfer within the pipe. This work is part of the project "Solar Fuels and Industrial Processes" from the Mexican Center for Innovation in Solar Energy (CEMIE-Sol).

  11. Modeling and experimental studies to optimize the performance of a hydrogen - bromine fuel cell

    Science.gov (United States)

    Yarlagadda, Venkata Raviteja

    The regenerative Hydrogen-Bromine (H2-Br 2) fuel cells are considered to be one of the viable systems for large scale energy storage because of their high energy conversion efficiency, flexible operation, highly reversible reactions and low capital cost. The preliminary performance of a H2-Br2 fuel cell using both conventional as well as novel materials (Nafion and electrospun composite membranes along with platinum and rhodium sulfide electrocatalysts) was discussed. A maximum power density of 0.65 W/cm2 was obtained with a thicker Br 2 electrode (780 mum) and cell temperature of 45°C. The active area and wetting characteristics of Br2 electrodes were improved upon by either pre-treating with HBr or boiling them in de-ionized water. On the other hand, similar or better performances were obtained using dual fiber electrospun composite membranes (maximum power densities of 0.61 W/cm2 and 0.45 W/cm2 obtained with 25 mum and 65 mum electrospun membranes at 45°C) versus using Nafion membranes (maximum power densities of 0.52 W/cm 2 and 0.41 W/cm2 obtained with Nafion 212 and Nafion 115 membranes at 45°C). The rhodium sulfide (RhxSy) electrocatalyst proved to be more stable in the presence of HBr/Br2 than pure Pt. However, the H2 oxidation activity on RhxS y was quite low compared to that of Pt. In conclusion, a stable H 2 electrocatalyst that can match the hydrogen oxidation activity obtained with Pt and a membrane with low Br2/Br- permeability are essential to prolong the lifetime of a H2-Br2 fuel cell. A 1D mathematical model was developed to serve as a theoretical guiding tool for the experimental studies. The impact of convective and diffusive transport and kinetic rate on the performance of a H2-Br2 fuel cell is shown in this study. Of the two flow designs (flow-by and flow-through) incorporated in this study, the flow-through design demonstrated better performance, which can be attributed to the dominant convective transport inside the porous electrode. Both

  12. An improved self-adaptive membrane computing optimization algorithm and its applications in residue hydrogenating model parameter estimation

    Institute of Scientific and Technical Information of China (English)

    芦会彬; 薄翠梅; 杨世品

    2015-01-01

    In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing (ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied improved self-adaptive crossover and mutation formulae that can provide appropriate crossover operator and mutation operator based on different functions of the objects and the number of iterations. The performance of ISMC was tested by the benchmark functions. The simulation results for residue hydrogenating kinetics model parameter estimation show that the proposed method is superior to the traditional intelligent algorithms in terms of convergence accuracy and stability in solving the complex parameter optimization problems.

  13. Mechanism of gold solvent extraction from aurocyanide solution by quaternary amines: models of extracting species based on hydrogen bonding

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The mechanism of gold solvent extraction from KAu(CN)2 solution was investigated by means of FTIR, EXAFS, ICP and radioactive tracer methods. Two extraction systems were studied, namely N263-tributyl phosphate(TBP)-n-dodecane and N263-iso-octanol-n-dodecane. High-reso- lution FT IR spectroscopy indicated that the CN stretching vibrations of the two extraction systems differred greatly. In order to interpret the significant difference in CN stretching vibrations, two extracting species models are proposed supramolecular structures based on the formation of hydrogen bonds between Au(CN)2- and modifiers such as TBP and iso-octanol.

  14. Hydrogen-rich Water Exerting a Protective Effect on Ovarian Reserve Function in a Mouse Model of Immune Premature Ovarian Failure Induced by Zona Pellucida 3

    Institute of Scientific and Technical Information of China (English)

    Xin He; Shu-Yu Wang; Cheng-Hong Yin; Tong Wang; Chan-Wei Jia; Yan-Min Ma

    2016-01-01

    Background:Premature ovarian failure (POF) is a disease that affects female fertility but has few effective treatments.Ovarian reserve function plays an important role in female fertility.Recent studies have reported that hydrogen can protect male fertility.Therefore,we explored the potential protective effect of hydrogen-rich water on ovarian reserve function through a mouse immune POF model.Methods:To set up immune POF model,fifty female BALB/c mice were randomly divided into four groups:Control (mice consumed normal water,n =10),hydrogen (mice consumed hydrogen-rich water,n =10),model (mice were immunized with zona pellucida glycoprotein 3 [ZP3] and consumed normal water,n =15),and model-hydrogen (mice were immunized with ZP3 and consumed hydrogen-rich water,n =15) groups.After 5 weeks,mice were sacrificed.Serum anti-Müllerian hormone (AMH) levels,granulosa cell (GC) apoptotic index (AI),B-cell leukemia/lymphoma 2 (Bcl-2),and BCL2-associated X protein (Bax) expression were examined.Analyses were performed using SPSS 17.0 (SPSS Inc.,Chicago,IL,USA) software.Results:Immune POF model,model group exhibited markedly reduced serum AMH levels compared with those of the control group (5.41 ± 0.91 ng/ml vs.16.23 ± 1.97 ng/ml,P =0.033) and the hydrogen group (19.65 ± 7.82 ng/ml,P =0.006).The model-hydrogen group displayed significantly higher AMH concentrations compared with that of the model group (15.03 ± 2.75 ng/ml vs.5.41 ± 0.91 ng/ml,P =0.021).The GC AI was significantly higher in the model group (21.30 ± 1.74%) than those in the control (7.06 ± 0.27%),hydrogen (5.17 ± 0.41%),and model-hydrogen groups (11.24 ± 0.58%) (all P < 0.001).The GC AI was significantly higher in the model-hydrogen group compared with that of the hydrogen group (1 1.24 ± 0.58% vs.5.1 7 ± 0.41%,P =0.021).Compared with those of the model group,ovarian tissue Bcl-2 levels increased (2.18 ± 0.30 vs.3.01 ± 0.33,P =0.045) and the Bax/Bcl-2 ratio decreased in the model-hydrogen

  15. Algebraic tools for dealing with the atomic shell model. I. Wavefunctions and integrals for hydrogen-like ions

    Science.gov (United States)

    Surzhykov, Andrey; Koval, Peter; Fritzsche, Stephan

    2005-01-01

    Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in the design of semiconductor devices. Therefore, the analytical as well as numerical solutions of the hydrogen-like ions are frequently required both, for analyzing experimental data and for carrying out quite advanced theoretical studies. In order to support a fast and consistent access to these (Coulomb-field) solutions, here we present the DIRAC program which has been developed originally for studying the properties and dynamical behavior of the (hydrogen-like) ions. In the present version, a set of MAPLE procedures is provided for the Coulomb wave and Green's functions by applying the (wave) equations from both, the nonrelativistic and relativistic theory. Apart from the interactive access to these functions, moreover, a number of radial integrals are also implemented in the DIRAC program which may help the user to construct transition amplitudes and cross sections as they occur frequently in the theory of ion-atom and ion-photon collisions. Program summaryTitle of program:DIRAC Catalogue number: ADUQ Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUQ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: None Computer for which the program is designed and has been tested: All computers with a license of the computer algebra package MAPLE [1] Program language used: Maple 8 and 9 No. of lines in distributed program, including test data, etc.:2186 No. of bytes in distributed program, including test data, etc.: 162 591 Distribution format: tar gzip file CPC Program Library subprograms required: None Nature of the physical problem: Analytical solutions of the hydrogen atom are widely used in very different fields of physics [2,3]. Despite of the rather simple structure

  16. Modelling (1 0 0) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach

    Energy Technology Data Exchange (ETDEWEB)

    Moras, G. [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom)], E-mail: gianpietro.moras@kcl.ac.uk; Colombi Ciacchi, L. [Fraunhofer Institut fuer Werkstoffmechanik, Woehlerstrasse 11, 79108 Freiburg (Germany); Institut fuer Zuverlaessigkeit von Bauteilen und Systemen, University of Karlsruhe, Kaiserstrasse 12, 76131 Karlsruhe (Germany); Csanyi, G. [Department of Engineering, Centre for Micromechanics, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ (United Kingdom); De Vita, A. [Department of Physics, King' s College London, Strand, London WC2R 2LS (United Kingdom); INFM-DEMOCRITOS National Simulation Centre and Centre of Excellence for Nanostructured Materials (CENMAT), University of Trieste (Italy)

    2007-12-15

    We introduce a multiscale molecular dynamics (MD) approach to study the thermal evolution of (1 0 0) hydrogen-induced platelets (HIPs) in silicon. The HIPs are modeled by {approx}10 nm long planar defects in a periodically repeated crystalline model system containing {approx}25,000 silicon atoms. The initial defect models are created either by cleavage of atomic planes or by planar assemblies of vacancies, and are stabilized by saturating the resulting surface dangling bonds with hydrogen atoms. The time evolution of the defects is studied by finite-temperature MD using the 'Learn On The Fly' (LOTF) technique. This hybrid scheme allows us to perform accurate density-functional-tight-binding (DFTB) force calculations only on the chemically reactive platelet zone, while the surrounding silicon crystal is described by the Stillinger-Weber (SW) classical potential. Reliable dynamical trajectories are obtained by choosing the DFTB zone in a way which minimizes the errors on the atomic forces.

  17. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere IV. On the Nature of the Chromosphere

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-07-01

    Full Text Available The chromosphere is the site of weak emission lines characterizing the flash spectrum observed for a few seconds during a total eclipse. This layer of the solar atmosphere is known to possess an opaque Hα emission and a great number of spicules, which can extend well above the photosphere. A stunning variety of hydrogen emission lines have been observed in this region. The production of these lines has provided the seventeenth line of evidence that the Sun is comprised of condensed matter (Robitaille P.M. Liquid Metallic Hydrogen II: A critical assessment of current and primordial helium levels in Sun. Progr. Phys., 2013, v. 2, 35–47. Contrary to the gaseous solar models, the simplest mechanism for the production of emission lines is the evaporation of excited atoms from condensed surfaces existing within the chromosphere, as found in spicules. This is reminiscent of the chemiluminescence which occurs during the condensation of silver clusters (Konig L., Rabin I., Schultze W., and Ertl G. Chemiluminescence in the Agglomeration of Metal Clusters. Science, v. 274, no. 5291, 1353–1355. The process associated with spicule formation is an exothermic one, requiring the transport of energy away from the site of condensation. As atoms leave localized surfaces, their electrons can occupy any energy level and, hence, a wide variety of emission lines are produced. In this regard, it is hypothesized that the presence of hydrides on the Sun can also facilitate hydrogen condensation in the chromosphere. The associated line emission from main group and transition elements constitutes the thirtieth line of evidence that the Sun is condensed matter. Condensation processes also help to explain why spicules manifest an apparently constant temperature over their entire length. Since the corona supports magnetic field lines, the random orientations associated with spicule formation suggests that the hydrogen condensates in the chromosphere are not metallic in

  18. Hydrogen Production

    Energy Technology Data Exchange (ETDEWEB)

    None

    2014-09-01

    This 2-page fact sheet provides a brief introduction to hydrogen production technologies. Intended for a non-technical audience, it explains how different resources and processes can be used to produce hydrogen. It includes an overview of research goals as well as “quick facts” about hydrogen energy resources and production technologies.

  19. Hydrogen storage

    NARCIS (Netherlands)

    Peters, C.J.; Sloan, E.D.

    2005-01-01

    The invention relates to the storage of hydrogen. The invention relates especially to storing hydrogen in a clathrate hydrate. The clathrate hydrate according to the present invention originates from a composition, which comprises water and hydrogen, as well as a promotor compound. The promotor comp

  20. Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections.

    Science.gov (United States)

    Gebhardt, Julian; Viñes, Francesc; Bleiziffer, Patrick; Hieringer, Wolfgang; Görling, Andreas

    2014-03-21

    We investigate the capability of low-coordinated sites on small model clusters to act as active centers for hydrogen storage. A set of small magic clusters with the formula (XY)6 (X = Mg, Ba, Be, Zn, Cd, Na, Li, B and Y = O, Se, S, F, I, N) and a "drumlike" hexagonal shape showing a low coordination number of three was screened. Oxide clusters turned out to be the most promising candidates for hydrogen storage. For these ionic compounds we explored the suitability of different van der Waals (vdW) corrections to density-functional calculations by comparing the respective H2 physisorption profile to highly accurate CCSD(T) (Coupled Cluster Singles Doubles with perturbative Triples) calculations. The Grimme D3 vdW correction in combination with the Perdew-Burke-Ernzerhof exchange-correlation functional was found to be the best approach compared to CCSD(T) hydrogen physisorption profiles and is, therefore, suited to study these and other light metal oxide systems. H2 adsorption on sites of oxide model clusters is found to meet the adsorption energy criteria for H2 storage, with bond strengths ranging from 0.15 to 0.21 eV. Energy profiles and estimates of kinetic constants for the H2 splitting reaction reveal that H2 is likely to be adsorbed molecularly on sites of (MgO)6, (BaO)6, and (BeO)6 clusters, suggesting a rapid H2 uptake/release at operating temperatures and moderate pressures. The small mass of beryllium and magnesium makes such systems appealing for meeting the gravimetric criterion for H2 storage.

  1. Annealing Kinetic Model Using Fast and Slow Metastable Defects for Hydrogenated-Amorphous-Silicon-Based Solar Cells

    Directory of Open Access Journals (Sweden)

    Seung Yeop Myong

    2007-01-01

    Full Text Available The two-component kinetic model employing “fast” and “slow” metastable defects for the annealing behaviors in pin-type hydrogenated-amorphous-silicon- (a-Si:H- based solar cells is simulated using a normalized fill factor. Reported annealing data on pin-type a-Si:H-based solar cells are revisited and fitted using the model to confirm its validity. It is verified that the two-component model is suitable for fitting the various experimental phenomena. In addition, the activation energy for annealing of the solar cells depends on the definition of the recovery time. From the thermally activated and high electric field annealing behaviors, the plausible microscopic mechanism on the defect removal process is discussed.

  2. Theoretical model with experimental validation of a regenerative blower for hydrogen recirculation in a PEM fuel cell system

    Energy Technology Data Exchange (ETDEWEB)

    Badami, M.; Mura, M. [Dipartimento di Energetica, Politecnico di Torino, C.so Duca degli Abruzzi 24, Torino (Italy)

    2010-03-15

    A theoretical model of a regenerative blower used for the hydrogen recirculation of a Proton Exchange Membrane (PEM) fuel cell (FC) for automotive applications has been implemented and validated by means of experimental data. A momentum exchange theory was used to determine the head-flow rate curves, whereas the circulatory flow rate was determined through a theory based on the consideration of the centrifugal force field in the side channel and in the impeller vane grooves. The model allows a good forecast to be made of the blower behaviour, and only needs its main geometrical characteristics and some fluid-dynamic data as input. For this reason, the model could be very interesting, especially during the first sizing and the design activity of the blower. (author)

  3. Performance test results of mock-up model test facility with a full-scale reaction tube for HTTR hydrogen production system. Contract research

    Energy Technology Data Exchange (ETDEWEB)

    Inagaki, Yoshiyuki; Hayashi, Koji; Kato, Michio [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment] [and others

    2003-03-01

    Research on a hydrogen production system by steam reforming of methane, chemical reaction; CH{sub 4} + H{sub 2}O {yields} 3H{sub 2}O + CO, has been carried out to couple with the HTTR for establishment of high-temperature nuclear heat utilization technology and contribution to hydrogen energy society in future. The mock-up test facility with a full-scale reaction tube test facility, a model simulating one reaction tube of a steam reformer of the HTTR hydrogen production system in full scale, was fabricated to perform tests on controllability, hydrogen production performance etc. under the same pressure and temperature conditions as those of the HTTR hydrogen production system. The design and fabrication of the test facility started from 1997, and the all components were installed until September in 2001. In a performance test conducted from October in 2001 to February in 2002, performance of each component was examined and hydrogen of 120m{sup 3}{sub N}/h was successfully produced with high-temperature helium gas. This report describes the performance test results on components performance, hydrogen production characteristics etc., and main troubles and countermeasures. (author)

  4. Simulation studies of a model of high-density metallic hydrogen

    Science.gov (United States)

    Mon, K. K.; Chester, G. V.; Ashcroft, N. W.

    1980-01-01

    Upper bounds for the ground-state energies of liquid and solid phases of metallic hydrogen and metallic deuterium have been calculated with variational methods and Monte Carlo techniques. At four densities (0.8, 1.2, 1.36, and 1.488) crystalline phases are clearly preferred in the sense that the energy difference, when compared to the liquid, is in excess of the errors inherent in the numerical procedures. At a fifth density (1.6), the energy differences between solid and liquid phases are smaller than these errors.

  5. Kinetic modeling of hydrogenation and hydro-denitrogenation mechanisms on sulfurated catalysts; Etude par modelisation cinetique des mecanismes d'hydrogenation et d'hydrodesazotation sur catalyseurs sulfures

    Energy Technology Data Exchange (ETDEWEB)

    Penet, H.

    1998-10-23

    Toluene hydrogenation on a NiMo/{gamma}-Al{sub 2}O{sub 3} catalyst was studied at 350 deg. C as a function of the partial pressures of H{sub 2}, H{sub 2}S and NH{sub 3}. This experimental study shows the following facts: the effect of the H{sub 2}S partial pressure on the hydrogenation rate is complex. The order with respect to H{sub 2}S varies between -0.05 and -0.5 as the pressure varies between 0.125 and 3 bar; in the presence of NH{sub 3}, the H{sub 2}S inhibiting effect is enhanced. Kinetic modeling was performed with the Chemkin II/Surface Chemkin II software package. On the basis of the effect of contact time and H{sub 2}S on toluene hydrogenation, the adsorption by heterolytic dissociation of H{sub 2} and H{sub 2}S was selected. H{sub 2} provides hydride species (H{sup -}) attacking the aromatic ring in a first step. Proton addition during the hydrogenation of the first double bond is the limiting step. In the presence of ammonia. the kinetic modeling shows that the catalyst surface is modified and that the displacement of the H{sub 2}S adsorption equilibrium is expected. The NH{sub 3} adsorption mode could not be clearly discriminated between a simple adsorption through coordination and an adsorption through protonation. This model was applied to the hydro-denitrogenation of 2,6-diethyl-aniline at 350 deg. C on NiMo/{gamma}-Al{sub 2}O{sub 3} catalyst and showed that the limitation step is the hydrogenation of the aromatic ring. (author)

  6. High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling

    Science.gov (United States)

    Rollin, Joseph A.; Martin del Campo, Julia; Myung, Suwan; Sun, Fangfang; You, Chun; Bakovic, Allison; Castro, Roberto; Chandrayan, Sanjeev K.; Wu, Chang-Hao; Adams, Michael W. W.; Senger, Ryan S.; Zhang, Y.-H. Percival

    2015-01-01

    The use of hydrogen (H2) as a fuel offers enhanced energy conversion efficiency and tremendous potential to decrease greenhouse gas emissions, but producing it in a distributed, carbon-neutral, low-cost manner requires new technologies. Herein we demonstrate the complete conversion of glucose and xylose from plant biomass to H2 and CO2 based on an in vitro synthetic enzymatic pathway. Glucose and xylose were simultaneously converted to H2 with a yield of two H2 per carbon, the maximum possible yield. Parameters of a nonlinear kinetic model were fitted with experimental data using a genetic algorithm, and a global sensitivity analysis was used to identify the enzymes that have the greatest impact on reaction rate and yield. After optimizing enzyme loadings using this model, volumetric H2 productivity was increased 3-fold to 32 mmol H2⋅L−1⋅h−1. The productivity was further enhanced to 54 mmol H2⋅L−1⋅h−1 by increasing reaction temperature, substrate, and enzyme concentrations—an increase of 67-fold compared with the initial studies using this method. The production of hydrogen from locally produced biomass is a promising means to achieve global green energy production. PMID:25848015

  7. High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling.

    Science.gov (United States)

    Rollin, Joseph A; Martin del Campo, Julia; Myung, Suwan; Sun, Fangfang; You, Chun; Bakovic, Allison; Castro, Roberto; Chandrayan, Sanjeev K; Wu, Chang-Hao; Adams, Michael W W; Senger, Ryan S; Zhang, Y-H Percival

    2015-04-21

    The use of hydrogen (H2) as a fuel offers enhanced energy conversion efficiency and tremendous potential to decrease greenhouse gas emissions, but producing it in a distributed, carbon-neutral, low-cost manner requires new technologies. Herein we demonstrate the complete conversion of glucose and xylose from plant biomass to H2 and CO2 based on an in vitro synthetic enzymatic pathway. Glucose and xylose were simultaneously converted to H2 with a yield of two H2 per carbon, the maximum possible yield. Parameters of a nonlinear kinetic model were fitted with experimental data using a genetic algorithm, and a global sensitivity analysis was used to identify the enzymes that have the greatest impact on reaction rate and yield. After optimizing enzyme loadings using this model, volumetric H2 productivity was increased 3-fold to 32 mmol H2⋅L(-1)⋅h(-1). The productivity was further enhanced to 54 mmol H2⋅L(-1)⋅h(-1) by increasing reaction temperature, substrate, and enzyme concentrations--an increase of 67-fold compared with the initial studies using this method. The production of hydrogen from locally produced biomass is a promising means to achieve global green energy production.

  8. Mechanism and model of atomic hydrogen cleaning for different types of carbon contamination on extreme ultraviolet multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Song, Yuan [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Lu, Qipeng, E-mail: Luqipeng51@126.com [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China); Gong, Xuepeng [State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, Jilin 130033 (China)

    2016-08-01

    The use of atomic hydrogen to clean carbon contaminants on multilayers in extreme ultraviolet lithography systems has been extensively investigated. Additional knowledge of the cleaning rate would not only provide a better understanding of the reaction mechanism but would also inform the industry's cleaning process. In this paper, which focuses on the atomic-hydrogen-based carbon contamination cleaning process, a possible mechanism for the associated reactions is studied and a cleaning model is established. The calculated results are in good agreement with the existing experimental data in the literature. The influences of the main factors – such as activation energy and types of contamination – on the cleaning rate are addressed by the model. The model shows that the cleaning rate depends on the type of carbon contamination. The rate for a polymer-like carbon layer is higher than the rate for graphitic and diamond-like carbon layers. At 340 K, the rate for a polymer-like carbon layer is 10 times higher than for graphitic carbon layers. This model could be used effectively to predict and evaluate the cleaning rates for various carbon contamination types. - Highlights: • Mechanism of H{sup 0} cleaning with C contamination on EUV multilayers is given. • Reflectivity of multilayers rely on various types of C contamination is analyzed. • A model of H{sup 0} cleaning various types of C contamination layers is built. • Accurate predicting and evaluating the rate of H{sup 0} cleaning by the mode is proved. • It would be beneficial for improving H{sup 0} cleaning process of carbon layers.

  9. Large Eddy Simulation Modeling of Flashback and Flame Stabilization in Hydrogen-Rich Gas Turbines Using a Hierarchical Validation Approach

    Energy Technology Data Exchange (ETDEWEB)

    Clemens, Noel [Univ. of Texas, Austin, TX (United States)

    2015-09-30

    This project was a combined computational and experimental effort to improve predictive capability for boundary layer flashback of premixed swirl flames relevant to gas-turbine power plants operating with high-hydrogen-content fuels. During the course of this project, significant progress in modeling was made on four major fronts: 1) use of direct numerical simulation of turbulent flames to understand the coupling between the flame and the turbulent boundary layer; 2) improved modeling capability for flame propagation in stratified pre-mixtures; 3) improved portability of computer codes using the OpenFOAM platform to facilitate transfer to industry and other researchers; and 4) application of LES to flashback in swirl combustors, and a detailed assessment of its capabilities and limitations for predictive purposes. A major component of the project was an experimental program that focused on developing a rich experimental database of boundary layer flashback in swirl flames. Both methane and high-hydrogen fuels, including effects of elevated pressure (1 to 5 atm), were explored. For this project, a new model swirl combustor was developed. Kilohertz-rate stereoscopic PIV and chemiluminescence imaging were used to investigate the flame propagation dynamics. In addition to the planar measurements, a technique capable of detecting the instantaneous, time-resolved 3D flame front topography was developed and applied successfully to investigate the flow-flame interaction. The UT measurements and legacy data were used in a hierarchical validation approach where flows with increasingly complex physics were used for validation. First component models were validated with DNS and literature data in simplified configurations, and this was followed by validation with the UT 1-atm flashback cases, and then the UT high-pressure flashback cases. The new models and portable code represent a major improvement over what was available before this project was initiated.

  10. Examining hydrogen transitions.

    Energy Technology Data Exchange (ETDEWEB)

    Plotkin, S. E.; Energy Systems

    2007-03-01

    This report describes the results of an effort to identify key analytic issues associated with modeling a transition to hydrogen as a fuel for light duty vehicles, and using insights gained from this effort to suggest ways to improve ongoing modeling efforts. The study reported on here examined multiple hydrogen scenarios reported in the literature, identified modeling issues associated with those scenario analyses, and examined three DOE-sponsored hydrogen transition models in the context of those modeling issues. The three hydrogen transition models are HyTrans (contractor: Oak Ridge National Laboratory), MARKAL/DOE* (Brookhaven National Laboratory), and NEMS-H2 (OnLocation, Inc). The goals of these models are (1) to help DOE improve its R&D effort by identifying key technology and other roadblocks to a transition and testing its technical program goals to determine whether they are likely to lead to the market success of hydrogen technologies, (2) to evaluate alternative policies to promote a transition, and (3) to estimate the costs and benefits of alternative pathways to hydrogen development.

  11. Modelling the mitigation of hydrogen deflagrations in a nuclear waste silo ullage by depleting the oxygen concentration with nitrogen

    Energy Technology Data Exchange (ETDEWEB)

    Holborn, P.G., E-mail: holborpg@lsbu.ac.uk; Battersby, P.; Ingram, J.M.; Averill, A.F.; Nolan, P.F.

    2013-10-15

    Highlights: • Examine the effect of reduced O{sub 2} on H{sub 2} burning velocity. • Model the effect of reduced oxygen level on overpressure for a transient H{sub 2} release. • Low O{sub 2} levels significantly reduce H{sub 2} burning velocity and explosion overpressure. -- Abstract: It is expected that significant transient releases of hydrogen could occur during the decommissioning of a nuclear waste storage plant that would result in a transient flammable atmosphere. Interest has been expressed in the use of nitrogen dilution in a vented silo ullage space in order to reduce the oxygen level and thereby mitigate the overpressure rise should a hydrogen–air deflagration occur. In the work presented here the data characterising the influence of oxygen depletion via nitrogen dilution upon the burning velocity of hydrogen–air mixtures have been obtained using the COSILAB code (and also compared with experimental test data). These data have then been used with the FLACS-HYDROGEN CFD-tool to try to predict the potential explosion overpressure reduction that might be achieved using oxygen depletion (via nitrogen dilution), for a transient hydrogen bubble sudden gaseous release (SGR) scenario occurring in a silo ullage type geometry. The simulation results suggest that using nitrogen dilution to deplete the oxygen levels to 12.5% or 9.9% would produce only a relatively modest reduction in the predicted peak overpressure. However, with an oxygen depletion level of 7%, the rate of pressure rise is more substantially slowed and the predicted maximum pressure rise is significantly reduced.

  12. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere VIII. "Futile" Processes in the Chromosphere (Letters to Progress in Physics

    Directory of Open Access Journals (Sweden)

    Robitaille L.

    2014-01-01

    Full Text Available In the liquid metallic hydrogen solar model (LMHSM, the chr omosphere is the site of hydrogen condensation (P.M. Robitaille. The Liquid Metall ic Hydrogen Model of the Sun and the Solar Atmosphere IV. On the Nature of the Chromosp here. Progr. Phys. , 2013, v. 3, L15–L21. Line emission is associated with the di ssipation of energy from condensed hydrogen structures, CHS. Previously considere d reactions resulted in hy- drogen atom or cluster addition to the site of condensation. In this work, an additional mechanism is presented, wherein atomic or molecular specie s interact with CHS, but do not deposit hydrogen. These reactions channel heat away f rom CHS, enabling them to cool even more rapidly. As a result, this new class of proce sses could complement true hydrogen condensation reactions by providing an auxil iary mechanism for the re- moval of heat. Such ‘futile’ reactions lead to the formation of activated atoms, ions, or molecules and might contribute to line emission from such sp ecies. Evidence that com- plimentary ‘futile’ reactions might be important in the chr omosphere can be extracted from lineshape analysis.

  13. Modeling the Scattering Polarization of the Hydrogen Ly-alpha Line Observed by CLASP in a Filament Channel

    Science.gov (United States)

    Stepan, J.; Trujillo Bueno, J.; Gunar, S.; del Pino Aleman, T.; Heinzel, P.; Kano, R.; Ishikawa, R.; Narukage, M.; Bando, T.; Winebarger, Amy; Kobayashi, K.; Auchere, F.

    2016-01-01

    The 400 arcsec spectrograph slit of CLASP crossed predominantly quiet regions of the solar chromosphere, from the limb towards the solar disk center. Interestingly, in the CLASP slit-jaw images and in the SDO images of the He I line at 304 A, we can identify a filament channel (FC) extending over more than 60 arcsec crossing the spectrograph slit. In order to interpret the peculiar spatial variation of the Q/1 and U/1 signals observed by CLASP in the hydrogen Ly-alpha line (1216 A) and in the Si Ill line (1206 A) in such a filament channel, it is necessary to perform multi-dimensional radiative transfer modeling. In this contribution, we show the first results of the two-dimensional calculations we are carrying out in given filament models, with the aim of determining the filament thermal and magnetic structure by comparing the theoretical and the observed polarization signals.

  14. Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach

    Science.gov (United States)

    Shukla, Anuradha; Khan, Eram; Tandon, Poonam; Sinha, Kirti

    2017-03-01

    Ampicillin is a β-lactam antibiotic that is active against both gram-positive and gram-negative bacteria and is widely used for the treatment of infections. In this work, molecular properties of ampicillin are calculated on the basis of calculations on its dimeric and tetrameric models using DFT/B3LYP/6-311G(d,p). HOMO-LUMO energy gap shows that chemical reactivity of tetrameric model of ampicillin is higher than the dimeric and monomeric model of ampicillin. To get a better understanding of intra and intermolecular bonding and interactions among bonds, NBO analysis is carried out with tetrameric model of ampicillin, and is further finalized with an 'quantum theory of atoms-in-molecules' (QTAIM) analysis. The binding energy of dimeric model of ampicillin is calculated as -26.84 kcal/mol and -29.34 kcal/mol using AIM and DFT calculations respectively. The global electrophilicity index (ω = 2.8118 eV) of tetrameric model of ampicillin shows that this behaves as a strong electrophile in comparison to dimeric and monomeric model of ampicillin. The FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution analysis. A collective theoretical and experimental vibrational analysis approves the presence of hydrogen bonds in the ampicillin molecule.

  15. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions

    Science.gov (United States)

    Donahue, William; Newhauser, Wayne D.; Ziegler, James F.

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u-1 to 450 MeV u-1 or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  16. Analytical model for ion stopping power and range in the therapeutic energy interval for beams of hydrogen and heavier ions.

    Science.gov (United States)

    Donahue, William; Newhauser, Wayne D; Ziegler, James F

    2016-09-01

    Many different approaches exist to calculate stopping power and range of protons and heavy charged particles. These methods may be broadly categorized as physically complete theories (widely applicable and complex) or semi-empirical approaches (narrowly applicable and simple). However, little attention has been paid in the literature to approaches that are both widely applicable and simple. We developed simple analytical models of stopping power and range for ions of hydrogen, carbon, iron, and uranium that spanned intervals of ion energy from 351 keV u(-1) to 450 MeV u(-1) or wider. The analytical models typically reproduced the best-available evaluated stopping powers within 1% and ranges within 0.1 mm. The computational speed of the analytical stopping power model was 28% faster than a full-theoretical approach. The calculation of range using the analytic range model was 945 times faster than a widely-used numerical integration technique. The results of this study revealed that the new, simple analytical models are accurate, fast, and broadly applicable. The new models require just 6 parameters to calculate stopping power and range for a given ion and absorber. The proposed model may be useful as an alternative to traditional approaches, especially in applications that demand fast computation speed, small memory footprint, and simplicity.

  17. Measurement, analysis, and modeling of hydrogen sulfide emissions from a swine facility in North Carolina

    Science.gov (United States)

    Blunden, Jessica

    Annual global source contributions of sulfur compounds to the natural atmospheric environment are estimated to be 142 x 106 tons. Although not quantified, volatilization from animal wastes may be an important source of gaseous reduced sulfur compounds. Hydrogen sulfide (H2S) is a colorless gas emitted during decomposition of hog manure that produces an offensive "rotten egg" odor. Once released into the atmosphere, H 2S is oxidized and the eventual byproduct, sulfuric acid, may combine with other atmospheric constituents to form aerosol products such as ammonium bisulfate and ammonium sulfate. In recent years, confined animal feeding operations (CAFOs) have increased in size, resulting in more geographically concentrated areas of animals and, subsequently, animal waste. In North Carolina and across the southeastern United States anaerobic waste treatment lagoons are traditionally used to store and treat hog excreta at commercial hog farms. Currently, no state regulations exist for H2S gaseous emissions from animal production facilities in North Carolina and the amount of H2S being emitted into the atmosphere from these potential sources is widely unknown. In response to the need for data, this research initiative has been undertaken in an effort to quantify emissions of H2S from swine CAFOs. An experimental study was conducted at a commercial swine farm in eastern North Carolina to measure hydrogen sulfide emissions from a hog housing unit utilizing a mechanical fan ventilation system and from an on-site waste storage treatment lagoon. A dynamic flow-through chamber system was employed to make lagoon flux measurements. Semi-continuous measurements were made over a one-year period (2004-2005) for a few days during each of the four predominant seasons in order to assess diurnal and temporal variability in emissions. Fan rpm from the barn was continuously measured and flow rates were calculated in order to accurately assess gaseous emissions from the system

  18. Hydrogen Fuel Quality

    Energy Technology Data Exchange (ETDEWEB)

    Rockward, Tommy [Los Alamos National Laboratory

    2012-07-16

    For the past 6 years, open discussions and/or meetings have been held and are still on-going with OEM, Hydrogen Suppliers, other test facilities from the North America Team and International collaborators regarding experimental results, fuel clean-up cost, modeling, and analytical techniques to help determine levels of constituents for the development of an international standard for hydrogen fuel quality (ISO TC197 WG-12). Significant progress has been made. The process for the fuel standard is entering final stages as a result of the technical accomplishments. The objectives are to: (1) Determine the allowable levels of hydrogen fuel contaminants in support of the development of science-based international standards for hydrogen fuel quality (ISO TC197 WG-12); and (2) Validate the ASTM test method for determining low levels of non-hydrogen constituents.

  19. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere V. On the Nature of the Corona

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2013-07-01

    Full Text Available The E-corona is the site of numerous emission lines associated with high ionization states (i.e. FeXIV-FeXXV. Modern gaseous models of the Sun require that these states are produced by atomic irradiation, requiring the sequential removal of electrons to infinity, without an associated electron acceptor. This can lead to computed temperatures in the corona which are unrealistic (i.e. ∼30–100 MK contrasted to solar core values of ∼16 MK. In order to understand the emission lines of the E-corona, it is vital to recognize that they are superimposed upon the K-corona, which produces a continuous spectrum, devoid of Fraunhofer lines, arising from this same region of the Sun. It has been advanced that the K-corona harbors self-luminous condensed matter (Robitaille P.M. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere II. Continuous Emission and Condensed Matter Within the Corona. Progr. Phys., 2013, v. 3, L8–L10; Robitaille P.M. The Liquid Metallic Hydrogen Model of the Sun and the Solar Atmosphere III. Importance of Continuous Emission Spectra from Flares, Coronal Mass Ejections, Prominences, and Other Coronal Structures. Progr. Phys., 2013, v. 3, L11–L14. Condensed matter can possess elevated electron affinities which may strip nearby atoms of their electrons. Such a scenario accounts for the high ionization states observed in the corona: condensed matter acts to harness electrons, ensuring the electrical neutrality of the Sun, despite the flow of electrons and ions in the solar winds. Elevated ionization states reflect the presence of materials with high electron affinities in the corona, which is likely to be a form of metallic hydrogen, and does not translate into elevated temperatures in this region of the solar atmosphere. As a result, the many mechanisms advanced to account for coronal heating in the gaseous models of the Sun

  20. A unified numerical model of collisional depolarization and broadening rates due to hydrogen atom collisions

    CERN Document Server

    Derouich, M; Barklem, P S

    2015-01-01

    Interpretation of solar polarization spectra accounting for partial or complete frequency redistribution requires data on various collisional processes. Data for depolarization and polarization transfer are needed but often missing, while data for collisional broadening are usually more readily available. Recent work by Sahal-Br\\'echot and Bommier concluded that despite underlying similarities in the physics of collisional broadening and depolarization processes, relationships between them are not possible to derive purely analytically. We aim to derive accurate numerical relationships between the collisional broadening rates and the collisional depolarization and polarization transfer rates due to hydrogen atom collisions. Such relationships would enable accurate and efficient estimation of collisional data for solar applications. Using earlier results for broadening and depolarization processes based on general (i.e. not specific to a given atom), semi-classical calculations employing interaction potentials...

  1. Pt-modified molybdenum carbide for the hydrogen evolution reaction: From model surfaces to powder electrocatalysts

    Science.gov (United States)

    Kelly, Thomas G.; Lee, Kevin X.; Chen, Jingguang G.

    2014-12-01

    This work explores the opportunity to substantially reduce the cost of hydrogen evolution reaction (HER) electrocatalysts by supporting one monolayer (ML) of platinum (Pt) on low-cost molybdenum carbide (Mo2C) substrate. These efforts were primarily directed towards scaling a thin-film catalyst to high surface area particles. Electrochemical experiments investigated single-phase Mo2C thin films modified by different coverages of Pt for the HER. The ML Pt-Mo2C thin film showed Pt-like HER activity while displaying excellent stability under HER conditions. The promising results on thin films were then extended to more practical powder catalysts. Samples of various Pt loadings on Mo2C powders were synthesized using the co-impregnation method and were evaluated for HER activity. The ability to successfully link electrochemical activity on thin films and powder catalysts was thus demonstrated.

  2. Modelling of hydrogen sulfide dispersion from the geothermal power plants of Tuscany (Italy)

    Science.gov (United States)

    Renato, Somma; Domenico, Granieri; Claudia, Troise; Carlo, Terranova; Natale Giuseppe, De; Maria, Pedone

    2017-04-01

    The hydrogen sulfide (H2S) is one of the main gaseous substances contained in deep fluids exploited by geo-thermoelectric plant. Therefore, it is a "waste" pollutant product by plants for energy production. Hydrogen sulfide is perceived by humans at very low concentrations in the air ( 0,008 ppm, World Health Organization, hereafter WHO, 2003) but it becomes odorless in higher concentrations (> 100 ppm, WHO, 2003) and, for values close to the ones lethal (> 500 ppm), produces an almost pleasant smell. The typical concentration in urban areas is plants (out of 35 active) belonging to the geothermal districts of Larderello, Travale-Radicondoli and Monte Amiata, in Tuscany (Italy). DISGAS code has simulated scenarios consistent with the prevailing wind conditions, estimating reasonable H2S concentrations for each area, and for each active power plant. The results suggest that H2S plumes emitted from geothermal power plants are mainly concentrated around the stacks of emission (H2S concentration up to 1100 ug/m3) and rapidly dilute along the dominant local wind direction. Although estimated values of air H2S concentrations are orders of magnitude higher than in unpolluted areas, they do not indicate an immediate health risk for nearby communities, under the more frequent local atmospheric conditions. Starting from the estimated values, validated by measurements in the field, we make some considerations about the environmental impact of the H2S emission in all the geothermal areas of the Tuscany region. Furthermore, this study indicates the potential of DISGAS as a tool for an improved understanding of the atmospheric and environmental impacts of the H2S continuous degassing from geothermal plants but also its potential for reliable prediction of H2S pollution in case of unexpected events, like the blowout of a geothermal well or the malfunctioning of a geothermal plant resulting in an anomalous and not-controlled emission of harmful gas in the atmosphere.

  3. General model of depolarization and transfer of polarization of singly ionized atoms by collisions with hydrogen atoms

    Science.gov (United States)

    Derouich, M.

    2017-02-01

    Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the p-levels of ions for large number of values of the effective principal quantum number n* and the Unsöld energy Ep. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, n* and Ep are obtained, and are shown to reproduce the original data with accuracy clearly better than 10%. These relationships allow quick calculations of the depolarizing collisional rates of any simple ion which is very useful for the solar physics community. In addition, the depolarization rates associated to the complex ions and to the hyperfine levels can be easily derived from our results. In this work we have shown that by using powerful numerical approach and our collisional method, general model giving the depolarization of the ions can be obtained to be exploited for solar applications.

  4. Kinetic Models Study of Hydrogenation of Aromatic Hydrocarbons in Vacuum Gas Oil and Basrah Crude Oil Reaction

    Directory of Open Access Journals (Sweden)

    Muzher M. Ibraheem

    2013-05-01

    Full Text Available             The aim of this research is to study the kinetic reaction models for catalytic hydrogenation of aromatic content for Basrah crude oil (BCO and vacuum gas oil (VGO derived from Kirkuk crude oil which has the boiling point rang of (611-833K.            This work is performed using a hydrodesulphurization (HDS pilot plant unit located in AL-Basil Company. A commercial (HDS catalyst cobalt-molybdenum (Co-Mo supported in alumina (γ-Al2O3 is used in this work. The feed is supplied by North Refinery Company in Baiji. The reaction temperatures range is (600-675 K over liquid hourly space velocity (LHSV range of (0.7-2hr-1 and hydrogen pressure is 3 MPa with H2/oil ratio of 300 of Basrah Crude oil (BCO, while the corresponding conditions for vacuum gas oil (VGO are (583-643 K, (1.5-3.75 hr-1, 3.5 MPa and 250  respectively .            The results showed that the reaction kinetics is of second order for both types of feed. Activation energies are found to be 30.396, 38.479 kJ/mole for Basrah Crude Oil (BCO and Vacuum Gas Oil (VGO respectively.

  5. 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

  6. Multidimensional modeling of biofilm development and fluid dynamics in a hydrogen-based, membrane biofilm reactor (MBfR).

    Science.gov (United States)

    Martin, Kelly J; Picioreanu, Cristian; Nerenberg, Robert

    2013-09-01

    A two-dimensional, particle-based biofilm model coupled with mass transport and computational fluid dynamics was developed to simulate autotrophic denitrification in a spiral-wound membrane biofilm reactor (MBfR), where hydrogen is supplied via hollow-fiber membrane fabric. The spiral-wound configuration consists of alternating layers of plastic spacer net and membrane fabric that create rows of flow channels, with the top and bottom walls comprised of membranes. The transversal filaments of the spacer partially obstruct the channel flow, producing complex mixing and shear patterns that require multidimensional representation. This study investigated the effect of hydrogen and nitrate concentrations, as well as spacer configuration, on biofilm development and denitrification fluxes. The model results indicate that the cavity spacer filaments, which rest on the bottom membranes, cause uneven biofilm growth. Most biofilm resided on the bottom membranes, only in the wake of the filaments where low shear zones formed. In this way, filament configuration may help achieve a desired biofilm thickness. For the conditions tested in this study, the highest nitrate fluxes were attained by minimizing the filament diameter and maximizing the filament spacing. This lowered the shear stress at the top membranes, allowing for more biofilm growth. For the scenarios studied, biomass limitation at the top membranes hindered performance more significantly than diffusion limitation in the thick biofilms at the bottom membranes. The results also highlighted the importance of two-dimensional modeling to capture uneven biofilm growth on a substratum with geometrical complexity. Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. Hydrogen oxidation kinetics on model Pd/C electrodes: Electrochemical impedance spectroscopy and rotating disk electrode study

    Energy Technology Data Exchange (ETDEWEB)

    Pronkin, Sergey N., E-mail: sergey.pronkin@unistra.f [Laboratory of Materials, Surfaces and Catalytic Processes, UMR 7515 of CNRS-UdS-ECPM, 25 rue Becquerel, 67087 Strasbourg (France); Bonnefont, Antoine [Institut de Chimie de Strasbourg, UMR 7177, CNRS-Universite de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg (France); Ruvinskiy, Pavel S.; Savinova, Elena R. [Laboratory of Materials, Surfaces and Catalytic Processes, UMR 7515 of CNRS-UdS-ECPM, 25 rue Becquerel, 67087 Strasbourg (France)

    2010-03-30

    This work reports on the kinetics of the hydrogen oxidation reaction (HOR) on model Pd nanoparticles supported on a low surface area carbon substrate. Two Pd/C samples, with the average particle size 2.6 and 4.0 nm were used. The structure of the catalysts was characterized with the ex situ (electron microscopy) and in situ (electrochemical) methods. We utilized the electrochemical impedance spectroscopy (EIS) and the rotating disk electrode (RDE) voltammetry to study the kinetics of the HOR on Pd/C. The relevance of these techniques for elucidating the kinetics and the mechanism of the HOR on Pd/C was explored. The experimental results suggest that the catalytic activity of Pd in the HOR is more than 2 orders of magnitude lower than that of Pt, and does not depend on the particle size in the range from 2.6 to 4.0 nm. Computational modeling of the experimental steady-state (RDE) and non-steady-state (EIS) data shows that the reaction kinetics can be adequately described within Heyrovsky-Volmer mechanism, with the rate constants upsilon{sub 0H} = (8.8 +- 1.5) x 10{sup -10} mol cm{sup -2} s{sup -1} and upsilon{sub 0V} = (1.0 +- 0.3) x 10{sup -8} mol cm{sup -2} s{sup -1}. The model suggests that underpotentially deposited hydrogen H{sub UPD} is unlikely to be the active intermediate H{sub ad} of the HOR. It is concluded that the surface coverage of H{sub ad} deviates from that of H{sub UPD} with increasing overpotential, and the lateral interactions within H{sub ad} adlayer are weak.

  8. Hydrogen Spectrum

    Science.gov (United States)

    Murdin, P.

    2000-11-01

    The series of absorption or emission lines that are characteristic of the hydrogen atom. According to the Bohr theory of the hydrogen atom, devised by Danish physicist Neils Bohr (1885-1962) in 1913, the hydrogen atom can be envisaged as consisting of a central nucleus (a proton) around which a single electron revolves. The electron is located in one of a number of possible permitted orbits, each...

  9. Fuel Cell Power Model Version 2: Startup Guide, System Designs, and Case Studies. Modeling Electricity, Heat, and Hydrogen Generation from Fuel Cell-Based Distributed Energy Systems

    Energy Technology Data Exchange (ETDEWEB)

    Steward, D.; Penev, M.; Saur, G.; Becker, W.; Zuboy, J.

    2013-06-01

    This guide helps users get started with the U.S. Department of Energy/National Renewable Energy Laboratory Fuel Cell Power (FCPower) Model Version 2, which is a Microsoft Excel workbook that analyzes the technical and economic aspects of high-temperature fuel cell-based distributed energy systems with the aim of providing consistent, transparent, comparable results. This type of energy system would provide onsite-generated heat and electricity to large end users such as hospitals and office complexes. The hydrogen produced could be used for fueling vehicles or stored for later conversion to electricity.

  10. Applications of the Box-Wilson design model for bio-hydrogen production using Clostridium saccharoperbutylacetonicum N1-4 (ATCC 13564).

    Science.gov (United States)

    Alalayah, W M; Kalil, M S; Kadhum, A A H; Jahim, J; Zaharim, A; Alauj, N M; El-Shafie, A

    2010-07-15

    Box-Wilson design (BWD) model was applied to determine the optimum values of influencing parameters in anaerobic fermentation to produce hydrogen using Clostridium saccharoperbutylacetonicum N1-4 (ATCC 13564). The main focus of the study was to find the optimal relationship between the hydrogen yield and three variables including initial substrate concentration, initial medium pH and reaction temperature. Microbial growth kinetic parameters for hydrogen production under anaerobic conditions were determined using the Monod model with incorporation of a substrate inhibition term. The values of micro(max) (maximum specific growth rate) and K, (saturation constant) were 0.398 h(-1) and 5.509 g L(-1), respectively, using glucose as the substrate. The experimental substrate and biomass-concentration profiles were in good agreement with those obtained by the kinetic-model predictions. By varying the conditions of the initial substrate concentration (1-40 g L(-1)), reaction temperature (25-40 degrees C) and initial medium pH (4-8), the model predicted a maximum hydrogen yield of 3.24 mol H2 (mol glucose)(-1). The experimental data collected utilising this design was successfully fitted to a second-order polynomial model. An optimum operating condition of 10 g L(-1) initial substrate concentration, 37 degrees C reaction temperature and 6.0 +/- 0.2 initial medium pH gave 80% of the predicted maximum yield of hydrogen where as the experimental yield obtained in this study was 77.75% exhibiting a close accuracy between estimated and experimental values. This is the first report to predict bio-hydrogen yield by applying Box-Wilson Design in anaerobic fermentation while optimizing the effects of environmental factors prevailing there by investigating the effects of environmental factors.

  11. Polymer versus phosphine stabilized Rh nanoparticles as components of supported catalysts: implication in the hydrogenation of cyclohexene model molecule.

    Science.gov (United States)

    Ibrahim, M; Garcia, M A S; Vono, L L R; Guerrero, M; Lecante, P; Rossi, L M; Philippot, K

    2016-11-28

    The solution synthesis of rhodium nanoparticles (Rh NPs) was achieved from the organometallic complex [Rh(η(3)-C3H5)3] under mild reaction conditions in the presence of a polymer (PVP), a monophosphine (PPh3) and a diphosphine (dppb) as a stabilizer, leading to very small Rh NPs of 2.2, 1.3 and 1.7 nm mean size, with PVP, PPh3 and dppb, respectively. The surface properties of these nanoparticles were compared using a model catalysis reaction namely, hydrogenation of cyclohexene, first under colloidal conditions and then under supported conditions after their immobilization onto an amino functionalized silica-coated magnetite support. PVP-stabilized Rh NPs were the most active catalyst whatever the catalytic conditions as a result of a strong coordination of the phosphine ligands at the metal surface that blocks some surface atoms even after several recycles of the supported nanocatalysts and limit the reactivity of the metallic surface.

  12. Cryogenic role of central endogenous hydrogen sulfide in the rat model of endotoxic shock.

    Science.gov (United States)

    Fernández, Rodrigo A R; Soriano, Renato N; Francescato, Heloísa D C; Sabino, João P; Coimbra, Terezila M; Branco, Luiz G S

    2016-11-01

    Thermoregulatory responses to lipopolysaccharide (LPS) are affected by modulators that increase (propyretic) or decrease (cryogenic) body temperature (Tb). We tested the hypothesis that central hydrogen sulfide (H2S) acts as a thermoregulatory modulator and that H2S production in the anteroventral preoptic region of the hypothalamus (AVPO) is increased during hypothermia and decreased during fever induced by bacterial lipopolysaccharide (LPS, 2.5mg/kg i.p.) in rats kept at an ambient temperature of 25°C. Deep Tb was recorded before and after pharmacological inhibition of the enzyme cystathionine β-synthase (CBS - responsible for H2S endogenous production in the brain) combined or not with LPS administration. To further investigate the mechanisms responsible for these thermoregulatory adjustments, we also measured prostaglandin D2 (PGD2) production in the AVPO. LPS caused typical hypothermia followed by fever. Levels of AVPO H2S were significantly increased during hypothermia when compared to both euthermic and febrile rats. Intracerebroventricular (icv) microinjection of aminooxyacetate (AOA, a CBS inhibitor; 100 pmol) neither affected Tb nor basal PGD2 production during euthermia. In LPS-treated rats, AOA caused increased Tb values during hypothermia, along with enhanced PGD2 production. We conclude that the gaseous messenger H2S modulates hypothermia during endotoxic shock, acting as a cryogenic molecule. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Modelling of hydrogen sulfide dispersion from the geothermal power plants of Tuscany (Italy).

    Science.gov (United States)

    Somma, Renato; Granieri, Domenico; Troise, Claudia; Terranova, Carlo; De Natale, Giuseppe; Pedone, Maria

    2017-04-01

    We applied the Eulerian code DISGAS (DISpersion of GAS) to investigate the dispersion of the hydrogen sulfide (H2S) from 32 geothermal power plants (out of 35 active) belonging to the geothermal districts of Larderello, Travale-Radicondoli and Monte Amiata, in Tuscany (Italy). An updated geographic database, for use in a GIS environment, was realized in order to process input data required by the code and to handle the outputs. The results suggest that H2S plumes emitted from geothermal power plants are mainly concentrated around the stacks of emission (H2S concentration up to 1100μg/m(3)) and rapidly dilute along the dominant local wind direction. Although estimated values of air H2S concentrations are orders of magnitude higher than in unpolluted areas, they do not indicate an immediate health risk for nearby communities, under the more frequent local atmospheric conditions. Starting from the estimated values, validated by measurements in the field, we make some considerations about the environmental impact of the H2S emission in all the geothermal areas of the Tuscany region. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Hydrogen sulfide alleviates diabetic nephropathy in a streptozotocin-induced diabetic rat model.

    Science.gov (United States)

    Zhou, Xiang; Feng, Yu; Zhan, Zhoubing; Chen, Jianchang

    2014-10-17

    Accumulating evidence has demonstrated that hydrogen sulfide (H2S) plays critical roles in the pathogenesis of chronic kidney diseases. This study was designed to investigate whether H2S has protective effects against diabetic nephropathy. Diabetic rats were induced by intraperitoneal injection of streptozotocin and administrated with H2S donor NaHS for 12 weeks. Rat glomerular mesangial cells were pretreated with NaHS or MAPK inhibitors (U0126, SP600125, and SB203580) prior to high glucose exposure, and cell proliferation was determined. Our findings suggest that H2S can improve renal function and attenuate glomerular basement membrane thickening, mesangial matrix deposition, and renal interstitial fibrosis in diabetic rats. H2S was found to reduce high glucose-induced oxidative stress by activating the Nrf2 antioxidant pathway and to exert anti-inflammatory effects by inhibiting NF-κB signaling. In addition, H2S reduced high glucose-induced mesangial cell proliferation by blockade of MAPK signaling pathways. Moreover, H2S was also found to inhibit the renin-angiotensin system in diabetic kidney. In conclusion, our study demonstrates that H2S alleviates the development of diabetic nephropathy by attenuating oxidative stress and inflammation, reducing mesangial cell proliferation, and inhibiting renin-angiotensin system activity.

  15. The tropospheric processing of acidic gases and hydrogen sulphide in volcanic gas plumes as inferred from field and model investigations

    Directory of Open Access Journals (Sweden)

    A. Aiuppa

    2007-01-01

    Full Text Available Improving the constraints on the atmospheric fate and depletion rates of acidic compounds persistently emitted by non-erupting (quiescent volcanoes is important for quantitatively predicting the environmental impact of volcanic gas plumes. Here, we present new experimental data coupled with modelling studies to investigate the chemical processing of acidic volcanogenic species during tropospheric dispersion. Diffusive tube samplers were deployed at Mount Etna, a very active open-conduit basaltic volcano in eastern Sicily, and Vulcano Island, a closed-conduit quiescent volcano in the Aeolian Islands (northern Sicily. Sulphur dioxide (SO2, hydrogen sulphide (H2S, hydrogen chloride (HCl and hydrogen fluoride (HF concentrations in the volcanic plumes (typically several minutes to a few hours old were repeatedly determined at distances from the summit vents ranging from 0.1 to ~10 km, and under different environmental conditions. At both volcanoes, acidic gas concentrations were found to decrease exponentially with distance from the summit vents (e.g., SO2 decreases from ~10 000 μg/m3at 0.1 km from Etna's vents down to ~7 μg/m3 at ~10 km distance, reflecting the atmospheric dilution of the plume within the acid gas-free background troposphere. Conversely, SO2/HCl, SO2/HF, and SO2/H2S ratios in the plume showed no systematic changes with plume aging, and fit source compositions within analytical error. Assuming that SO2 losses by reaction are small during short-range atmospheric transport within quiescent (ash-free volcanic plumes, our observations suggest that, for these short transport distances, atmospheric reactions for H2S and halogens are also negligible. The one-dimensional model MISTRA was used to simulate quantitatively the evolution of halogen and sulphur compounds in the plume of Mt. Etna. Model predictions support the hypothesis of minor HCl chemical processing during plume transport, at least in cloud-free conditions. Larger

  16. A multiphase mixture model for substrate concentration distribution characteristics and photo-hydrogen production performance of the entrapped-cell photobioreactor.

    Science.gov (United States)

    Guo, Cheng-Long; Cao, Hong-Xia; Pei, Hong-Shan; Guo, Fei-Qiang; Liu, Da-Meng

    2015-04-01

    A multiphase mixture model was developed for revealing the interaction mechanism between biochemical reactions and transfer processes in the entrapped-cell photobioreactor packed with gel granules containing Rhodopseudomonas palustris CQK 01. The effects of difference operation parameters, including operation temperature, influent medium pH value and porosity of packed bed, on substrate concentration distribution characteristics and photo-hydrogen production performance were investigated. The results showed that the model predictions were in good agreement with the experimental data reported. Moreover, the operation temperature of 30 °C and the influent medium pH value of 7 were the most suitable conditions for photo-hydrogen production by biodegrading substrate. In addition, the lower porosity of packed bed was beneficial to enhance photo-hydrogen production performance owing to the improvement on the amount of substrate transferred into gel granules caused by the increased specific area for substrate transfer in the elemental volume.

  17. Development of design and simulation model and safety study of large-scale hydrogen production using nuclear power.

    Energy Technology Data Exchange (ETDEWEB)

    Gelbard, Fred; Oh, Seungmin (Purdue University, West Lafayette, IN); Rodriguez, Salvador B.; Revankar, Shripad T. (Purdue University, West Lafayette, IN); Gauntt, Randall O.; Cole, Randall K., Jr.; Espinosa, Flor (University of New Mexico, Albuquerque, NM); Drennen, Thomas E.; Tournier, Jean-Michel (University of New Mexico, Albuquerque, NM); Hogan, Kevin (Texas A& M University, College Station, TX); Archuleta, Louis (OMICRON Safety and Risk, Inc., Albuquerque, NM); Malczynski, Leonard A.; Vierow, Karen (Texas A& M University, College Station, TX); McFadden, Katherine Letizia; Martin, William Joseph; El-Genk, Mohamed S. (University of New Mexico, Albuquerque, NM); Louie, David L. Y. (OMICRON Safety and Risk, Inc., Albuquerque, NM)

    2007-10-01

    Before this LDRD research, no single tool could simulate a very high temperature reactor (VHTR) that is coupled to a secondary system and the sulfur iodine (SI) thermochemistry. Furthermore, the SI chemistry could only be modeled in steady state, typically via flow sheets. Additionally, the MELCOR nuclear reactor analysis code was suitable only for the modeling of light water reactors, not gas-cooled reactors. We extended MELCOR in order to address the above deficiencies. In particular, we developed three VHTR input models, added generalized, modular secondary system components, developed reactor point kinetics, included transient thermochemistry for the most important cycles [SI and the Westinghouse hybrid sulfur], and developed an interactive graphical user interface for full plant visualization. The new tool is called MELCOR-H2, and it allows users to maximize hydrogen and electrical production, as well as enhance overall plant safety. We conducted validation and verification studies on the key models, and showed that the MELCOR-H2 results typically compared to within less than 5% from experimental data, code-to-code comparisons, and/or analytical solutions.

  18. Exposure of Microcystis aeruginosa to Hydrogen Peroxide under Light: Kinetic Modeling of Cell Rupture and Simultaneous Microcystin Degradation.

    Science.gov (United States)

    Huo, Xiangchen; Chang, De-Wei; Tseng, Jing-Hua; Burch, Michael D; Lin, Tsair-Fuh

    2015-05-01

    The effect of hydrogen peroxide on the cell integrity of a cyanobacterium, Microcystis aeruginosa, and on the release and degradation of microcystins (MCs) under simulated sunlight was investigated. The cyanobacterium was exposed to H2O2 in the range of 0-60 mg·L(-1) for 3.5 h. Production of OH radical in the solution was estimated by a chemical probe method. More than 99% (2 log) of the M. aeruginosa cells were ruptured or damaged by 3 h for all the treatments. Loss of cell integrity over time revealed two distinct phases. Cells retained their integrity during the initial lag phase and rapidly ruptured following first-order reaction afterward. A linear relationship was found between the duration of the lag phase and the steady-state concentration of OH radical. Release of MCs was closely correlated with the loss of cell integrity. Sequential reaction models were developed to simulate the release and degradation of MCs. These models were able to quantitatively describe the kinetics of all reactions under different H2O2 doses and extended exposure time. In particular, the models successfully predicted the concentration change of MCs using independently measured parameters. These models provide a simple and quantitative means to estimate the interaction of oxidants and cells and the consequent release of metabolites during oxidation treatment of cyanobacterium-laden waters.

  19. The dependence of gamma-ray burst X-ray column densities on the model for Galactic hydrogen

    CERN Document Server

    Arcodia, Riccardo; Salvaterra, Ruben

    2016-01-01

    We study the X-ray absorption of a complete sample of 99 bright Swift gamma-ray bursts. Over the last few years, a strong correlation between the intrinsic X-ray absorbing column density (N_H(z)) and the redshift was found. This absorption excess in high-z GRBs is now thought to be due to the overlooked contribution of the absorption along the intergalactic medium, by means of both intervening objects and the diffuse warm-hot intergalactic medium along the line of sight. In this work we neglect the absorption along the IGM, because our purpose is to study the eventual effect of a radical change in the Galactic absorption model on the N_H(z) distribution. Therefore, we derive the intrinsic absorbing column densities using two different Galactic absorption models, the Leiden Argentine Bonn HI survey and the more recent model including molecular hydrogen. We find that, if on the one hand the new Galactic model considerably affects the single column density values, on the other hand there is no drastic change in ...

  20. Cryogenic hydrogen release research.

    Energy Technology Data Exchange (ETDEWEB)

    LaFleur, Angela Christine [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    The objective of this project was to devolop a plan for modifying the Turbulent Combustion Laboratory (TCL) with the necessary infrastructure to produce a cold (near liquid temperature) hydrogen jet. The necessary infrastructure has been specified and laboratory modifications are currently underway. Once complete, experiments from this platform will be used to develop and validate models that inform codes and standards which specify protection criteria for unintended releases from liquid hydrogen storage, transport, and delivery infrastructure.

  1. Hydrogen Bibliography

    Energy Technology Data Exchange (ETDEWEB)

    1991-12-01

    The Hydrogen Bibliography is a compilation of research reports that are the result of research funded over the last fifteen years. In addition, other documents have been added. All cited reports are contained in the National Renewable Energy Laboratory (NREL) Hydrogen Program Library.

  2. Hydrogen exchange

    DEFF Research Database (Denmark)

    Jensen, Pernille Foged; Rand, Kasper Dyrberg

    2016-01-01

    Hydrogen exchange (HX) monitored by mass spectrometry (MS) is a powerful analytical method for investigation of protein conformation and dynamics. HX-MS monitors isotopic exchange of hydrogen in protein backbone amides and thus serves as a sensitive method for probing protein conformation...... and dynamics along the entire protein backbone. This chapter describes the exchange of backbone amide hydrogen which is highly quenchable as it is strongly dependent on the pH and temperature. The HX rates of backbone amide hydrogen are sensitive and very useful probes of protein conformation......, as they are distributed along the polypeptide backbone and form the fundamental hydrogen-bonding networks of basic secondary structure. The effect of pressure on HX in unstructured polypeptides (poly-dl-lysine and oxidatively unfolded ribonuclease A) and native folded proteins (lysozyme and ribonuclease A) was evaluated...

  3. Hydrogen carriers

    Science.gov (United States)

    He, Teng; Pachfule, Pradip; Wu, Hui; Xu, Qiang; Chen, Ping

    2016-12-01

    Hydrogen has the potential to be a major energy vector in a renewable and sustainable future energy mix. The efficient production, storage and delivery of hydrogen are key technical issues that require improvement before its potential can be realized. In this Review, we focus on recent advances in materials development for on-board hydrogen storage. We highlight the strategic design and optimization of hydrides of light-weight elements (for example, boron, nitrogen and carbon) and physisorbents (for example, metal-organic and covalent organic frameworks). Furthermore, hydrogen carriers (for example, NH3, CH3OH-H2O and cycloalkanes) for large-scale distribution and for on-site hydrogen generation are discussed with an emphasis on dehydrogenation catalysts.

  4. Modelling and simulation of the fuel cell energy source for the Hydro-Gen vehicle; Modelisation et simulation de la source d'energie a pile a combustible du vehicule Hydro-Gen

    Energy Technology Data Exchange (ETDEWEB)

    Schott, P.; Baurens, P. [CEA Grenoble, Dept. d' Etudes des Materiaux, DEM, 38 (France); Poirot, J.Ph. [PSA/DRIA/SEE, 78 - Velizy Villacoublay (France)

    2000-07-01

    A fuel cell generating set is a complex system in which the interactions between the different elements are chemical, hydraulic, thermal, mechanical and electric. The implementation and the optimization of such a system cannot be limited to the study of each element; the system analysis and then the modelling and the dynamical simulation are necessarily required. The bond-graphs theory is particularly well adapted to the multiplicity of the involved phenomena. In this article is presented the modelling used for the generating set of the Hydro-Gen plan. Some representative examples are given as well as the first qualitative results of the simulations. (O.M.)

  5. Photoelectrochemical hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Rocheleau, R.; Misra, A.; Miller, E. [Univ. of Hawaii, Honolulu, HI (United States)

    1998-08-01

    A significant component of the US DOE Hydrogen Program is the development of a practical technology for the direct production of hydrogen using a renewable source of energy. High efficiency photoelectrochemical systems to produce hydrogen directly from water using sunlight as the energy source represent one of the technologies identified by DOE to meet this mission. Reactor modeling and experiments conducted at UH provide strong evidence that direct solar-to-hydrogen conversion efficiency greater than 10% can be expected using photoelectrodes fabricated from low-cost, multijunction (MJ) amorphous silicon solar cells. Solar-to-hydrogen conversion efficiencies as high as 7.8% have been achieved using a 10.3% efficient MJ amorphous silicon solar cell. Higher efficiency can be expected with the use of higher efficiency solar cells, further improvement of the thin film oxidation and reduction catalysts, and optimization of the solar cell for hydrogen production rather than electricity production. Hydrogen and oxygen catalysts developed under this project are very stable, exhibiting no measurable degradation in KOH after over 13,000 hours of operation. Additional research is needed to fully optimize the transparent, conducting coatings which will be needed for large area integrated arrays. To date, the best protection has been afforded by wide bandgap amorphous silicon carbide films.

  6. Modeling of a trickling bioreactor for the simultaneous removal of hydrogen sulfide and carbon disulfide

    Energy Technology Data Exchange (ETDEWEB)

    Lobo, R.; Viveros-Garcia, T.; Revah, S. [Universidad Autonoma Metropolitana-Iztapalapa, Mexico D.F. (Mexico)

    1996-12-31

    A model is presented for a trickle biofilm reactor based on liquid falling film hydrodynamics and linear residence times. It is shown that mass transfer resistance is high. Performance of pseudo homogeneous and heterogeneous models is discussed. It is shown that the use of superficial residence times reduces the heterogeneous model to a pseudo homogeneous one and masks parametric response. 8 refs., 2 figs., 1 tab.

  7. Modeling low-temperature serpentinization reactions to estimate molecular hydrogen production with implications for potential microbial life on Saturn's moon Enceladus.

    Science.gov (United States)

    Zwicker, Jennifer; Smrzka, Daniel; Taubner, Ruth-Sophie; Bach, Wolfgang; Rittmann, Simon; Schleper, Christa; Peckmann, Jörn

    2017-04-01

    Serpentinization of ultramafic rocks attracts much interest in research on the origin of life on Earth and the search for life on extraterrestrial bodies including icy moons like Enceladus. Serpentinization on Earth occurs in peridotite-hosted systems at slow-spreading mid-ocean ridges, and produces large amounts of molecular hydrogen and methane. These reduced compounds can be utilized by diverse chemosynthetic microbial consortia as a metabolic energy source. Although many hydrothermal vents emit hot and acidic fluids today, it is more likely that life originated in the Archean at sites producing much cooler and more alkaline fluids that allowed for the synthesis and stability of essential organic molecules necessary for life. Therefore, a detailed understanding of water-rock interaction processes during low-temperature serpentinization is of crucial importance in assessing the life-sustaining potential of these environments. In the course of serpentinization, the metasomatic hydration of olivine and pyroxene produces various minerals including serpentine minerals, magnetite, brucite, and carbonates. Hydrogen production only occurs if ferrous iron within iron-bearing minerals is oxidized and incorporated as ferric iron into magnetite. The PHREEQC code was used to model the pH- and temperature-dependent dissolution of olivine and pyroxene to form serpentine, magnetite and hydrogen under pressure and temperature conditions that may exist on Saturn's icy moon Enceladus. Various model setups at 25 and 50°C were run to assess the influence of environmental parameters on hydrogen production. The results reveal that hydrogen production rates depend on the composition of the initial mineral assemblage and temperature. The current assumption is that there is a gaseous phase between Enceladus' ice sheet and subsurface ocean. To test various scenarios, model runs were conducted with and without the presence of a gas phase. The model results show that hydrogen production is

  8. Modeling and Simulation of the Hydrogenation of α-Methylstyrene on Catalytically Active Metal Foams as Tubular Reactor Packing

    Directory of Open Access Journals (Sweden)

    Farzad Lali

    2016-01-01

    Full Text Available This work presents a one-dimensional reactor model for a tubular reactor packed with a catalytically active foam packing with a pore density of 30 PPI in cocurrent upward flow in the example of hydrogenation reaction of α-methylstyrene to cumene. This model includes material, enthalpy, and momentum balances as well as continuity equations. The model was solved within the parameter space applied for experimental studies under assumption of a bubbly flow. The method of orthogonal collocation on finite elements was applied. For isothermal and polytropic processes and steady state conditions, axial profiles for concentration, temperature, fluid velocities, pressure, and liquid holdup were computed and the conversions for various gas and liquid flow rates were validated with experimental results. The obtained results were also compared in terms of space time yield and catalytic activity with experimental results and stirred tank and also with random packed bed reactor. The comparison shows that the application of solid foams as reactor packing is advantageous compared to the monolithic honeycombs and random packed beds.

  9. High-resolution kinetics and modeling of hydrogen peroxide degradation in live cells

    DEFF Research Database (Denmark)

    Altintas, Ali; Davidsen, Kristian; Garde, Christian

    2016-01-01

    - and intra-cellular peroxide we have developed a mathematical model that describes two distinct kinetic processes, an initial rapid degradation in the first 10–20 min followed by a slower process. Using this model, a qualitative comparison allowed us to assign the dependence of temporal events to genetic...

  10. Hydrodynamic analysis of a three-fluidized bed reactor cold flow model for chemical looping hydrogen generation. Pressure characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Zhipeng; Xiang, Wenguo; Chen, Shiyi; Wang, Dong [Southeast Univ., Nanjing (China). School of Energy and Environment

    2013-07-01

    Chemical looping hydrogen generation (CLHG) can produce pure hydrogen with inherent separation of CO{sub 2} from fossils fuel. The process involves a metal oxide, as an oxygen carrier, such as iron oxide. The CLHG system consists of three reactors: a fuel reactor (FR), a steam reactor (SR) and an air reactor (AR). In the FR, the fuel gases react with iron oxides (hematite Fe{sub 2}O{sub 3}, magnetite Fe{sub 3}O{sub 4}, wuestite FeO), generating reduced iron oxides (FeO or even Fe), and with full conversion of gaseous fuels, pure CO{sub 2} can be obtained after cooling the flue gas from the fuel reactor; in the SR, FeO and Fe reacts with steam to generate magnetite (Fe{sub 3}O{sub 4}) and H{sub 2}, the latter representing the final target product of the process; in the AR, the magnetite is oxidized back to hematite which is used in another cycle. A cold flow model of three-fluidized bed for CLHG corresponding to 50 KW hot units has been built. A major novelty of this facility is the compact fuel reactor, which integrates a bubble and a fast fluidized bed to avoid the incomplete conversion of the fuel gas caused by the thermodynamics equilibrium. In order to study the pressure characteristics and the solids concentration of the system, especially in the fuel reactor, the gas velocity of three reactors, gas flow of L-type value, total solids inventory (TSI) and the secondary air of fuel reactor were varied. Results show that the pressure and the solids concentration are strongly influenced by the fluidizing-gas velocity of three reactors. Moreover, the entrainment of the upper part of fuel reactor increases as the total solids inventory increases, and the operating range of the FR can be changed by introducing secondary air or increasing the total solids inventory.

  11. Optimizing the impact of temperature on bio-hydrogen production from food waste and its derivatives under no pH control using statistical modelling

    Science.gov (United States)

    Arslan, C.; Sattar, A.; Ji, C.; Sattar, S.; Yousaf, K.; Hashim, S.

    2015-11-01

    The effect of temperature on bio-hydrogen production by co-digestion of sewerage sludge with food waste and its two derivatives, i.e. noodle waste and rice waste, was investigated by statistical modelling. Experimental results showed that increasing temperature from mesophilic (37 °C) to thermophilic (55 °C) was an effective mean for increasing bio-hydrogen production from food waste and noodle waste, but it caused a negative impact on bio-hydrogen production from rice waste. The maximum cumulative bio-hydrogen production of 650 mL was obtained from noodle waste under thermophilic temperature condition. Most of the production was observed during the first 48 h of incubation, which continued until 72 h of incubation. The decline in pH during this interval was 4.3 and 4.4 from a starting value of 7 under mesophilic and thermophilic conditions, respectively. Most of the glucose consumption was also observed during 72 h of incubation and the maximum consumption was observed during the first 24 h, which was the same duration where the maximum pH drop occurred. The maximum hydrogen yields of 82.47 mL VS-1, 131.38 mL COD-1, and 44.90 mL glucose-1 were obtained from thermophilic food waste, thermophilic noodle waste and mesophilic rice waste, respectively. The production of volatile fatty acids increased with an increase in time and temperature in food waste and noodle waste reactors whereas they decreased with temperature in rice waste reactors. The statistical modelling returned good results with high values of coefficient of determination (R2) for each waste type and 3-D response surface plots developed by using models developed. These plots developed a better understanding regarding the impact of temperature and incubation time on bio-hydrogen production trend, glucose consumption during incubation and volatile fatty acids production.

  12. Optimizing the impact of temperature on bio-hydrogen production from food waste and its derivatives under no pH control using statistical modelling

    Directory of Open Access Journals (Sweden)

    A. Sattar

    2015-08-01

    Full Text Available The effect of temperature on bio-hydrogen production by co-digestion of sewerage sludge with food waste and its two derivatives, i.e. noodle waste and rice waste, was investigated by statistical modelling. Experimental results showed that increasing temperature from mesophilic (37 °C to thermophilic (55 °C was an effective mean for increasing bio-hydrogen production from food waste and noodle waste, but it caused a negative impact on bio-hydrogen production from rice waste. The maximum cumulative bio-hydrogen production of 650 mL was obtained from noodle waste under mesophilic temperature condition. Most of the production was observed during 48 h of incubation that continued till 72 h of incubation, and a decline in pH during this interval was 4.3 and 4.4 from a starting value of 7 under mesophilic and thermophilic conditions, respectively. Most of glucose consumption was also observed during 72 h of incubation and the maximum consumption was observed during the first 24 h, which was the same duration where the maximum pH drop occurred. The maximum hydrogen yields of 82.47 mL VS−1, 131.38 mL COD−1, and 44.90 mL glucose−1 were obtained from mesophilic food waste, thermophilic noodle waste and mesophilic rice waste respectively. The production of volatile fatty acids increased with an increase in time and temperature from food waste and noodle waste reactors whereas it decreased with temperature in rice waste reactors. The statistical modelling returned good results with high values of coefficient of determination (R2 for each waste type when it was opted for the study of cumulative hydrogen production, glucose consumption and volatile fatty acid production. The 3-D response surface plots developed by the statistical models helped a lot in developing better understanding of the impact of temperature and incubation time.

  13. Hydrogen embrittlement of structural steels.

    Energy Technology Data Exchange (ETDEWEB)

    Somerday, Brian P.

    2010-06-01

    Carbon-manganese steels are candidates for the structural materials in hydrogen gas pipelines, however it is well known that these steels are susceptible to hydrogen embrittlement. Decades of research and industrial experience have established that hydrogen embrittlement compromises the structural integrity of steel components. This experience has also helped identify the failure modes that can operate in hydrogen containment structures. As a result, there are tangible ideas for managing hydrogen embrittement in steels and quantifying safety margins for steel hydrogen containment structures. For example, fatigue crack growth aided by hydrogen embrittlement is a key failure mode for steel hydrogen containment structures subjected to pressure cycling. Applying appropriate structural integrity models coupled with measurement of relevant material properties allows quantification of safety margins against fatigue crack growth in hydrogen containment structures. Furthermore, application of these structural integrity models is aided by the development of micromechanics models, which provide important insights such as the hydrogen distribution near defects in steel structures. The principal objective of this project is to enable application of structural integrity models to steel hydrogen pipelines. The new American Society of Mechanical Engineers (ASME) B31.12 design code for hydrogen pipelines includes a fracture mechanics-based design option, which requires material property inputs such as the threshold for rapid cracking and fatigue crack growth rate under cyclic loading. Thus, one focus of this project is to measure the rapid-cracking thresholds and fatigue crack growth rates of line pipe steels in high-pressure hydrogen gas. These properties must be measured for the base materials but more importantly for the welds, which are likely to be most vulnerable to hydrogen embrittlement. The measured properties can be evaluated by predicting the performance of the pipeline

  14. United polarizable multipole water model for molecular mechanics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Rui; Wang, Qiantao; Ren, Pengyu, E-mail: pren@mail.utexas.edu [Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Wang, Lee-Ping; Pande, Vijay S. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  15. Acute Lethality of Inhaled Hydrogen Cyanide in the Laboratory Rat: Impact of Concentration x Time Profile and Evaluation of the Predictivity of Toxic Load Models

    Science.gov (United States)

    2013-05-03

    Naval Medical Research Unit Dayton Acute Lethality of Inhaled Hydrogen Cyanide in the Laboratory Rat : Impact of Concentration × Time Profile and...Cyanide in the Laboratory Rat : Impact of Concentration x Time Profile and Evaluation of the Predictivity of “Toxic Load” Models. 5a. Contract

  16. The immune response of rainbow trout to Flavobacterium psychrophilum following immersion-challenge model with and without hydrogen peroxide pre-treatment

    DEFF Research Database (Denmark)

    Henriksen, Maya Maria Mihályi; Madsen, Lone; Kania, P. W.;

    2013-01-01

    , no commercial vaccine is currently available and the disease is treated with antibiotics. Injection-based challenges with F. psychrophilum are standardized but the route of infection does not reflect a natural situation. Therefore, we established an immersion-based model investigating if hydrogen peroxide (H2O2...

  17. Modeling the temporal and spatial variations of the vertical structure of Jupiter's atmosphere using observations of the 3-0 hydrogen quadrupole lines

    Science.gov (United States)

    Cunningham, C. C.; Hunten, D. M.; Tomasko, M. G.

    1986-01-01

    An observational program was established in 1983 to monitor the spatial and temporal variations in the Jovian atmosphere over short and long time scales. The program involves tracking several different longitudes as they rotate around the planet from one limb to another. This tracking experiment was done at many different wavelengths including the 3-0 S(1) and S(0) hydrogen quadrupole lines as well as several broad band methane absorptions. The June 1983 hydrogen quadrupole data was reduced and equivalent widths were measured for approximately 25 east-west positions across the planet at 7 different latitudes for both wavelengths. The data for the South Tropical Zone (20 deg. S) was modeled extensively and the effects of the various model parameters on the value of the calculated equivalent widths of both lines was measured as a longitude rotated from the east (or morning) limb to the west (or evening) limb. The value of the equivalent width is also quite sensitive to the height of the NH3 cloud top and to the value used for the single scattering albedo. A combination of these parameters changing on a diurnal time scale could also explain these observations. This gradual increase from one limb to the other appears in the data for both the North and South Equatorial Belts as well as the equatorial region and the North Tropical Zone. Models that used only normal hydrogen and models that used only equilibrium hydrogen were studied.

  18. Modeling of Plasma-Assisted Conversion of Liquid Ethanol into Hydrogen Enriched Syngas in the Nonequilibrium Electric Discharge Plasma-Liquid System

    CERN Document Server

    Levko, Dmitry; Naumov, Vadim; Chernyak, Valery; Yukhymenko, Vitaly; Prysiazhnevych, Irina; Olszewski, Sergey

    2008-01-01

    In this work we report recent results of our experimental and theoretical studies related to plasma conversion of liquid ethanol into hydrogen-enriched syngas in the plasma-liquid system with the electric discharge in a gas channel with liquid wall using available diagnostics and numerical modeling.

  19. Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability

    Indian Academy of Sciences (India)

    SUDIP PAN; RANAJIT SAHA; ASHUTOSH GUPTA; PRATIM K CHATTARAJ

    2017-07-01

    The theoretical calculation at the M05-2X/6-311+G(d,p) level reveals that the B–B bond length in [N ₄ ₋B ₂ ₋N ₄] ²⁻ system (1.506 Å) is slightly smaller than that of typical B=B bond in B ₂H ₂ (1.518 Å). These systems interact with each M ⁺ (M = Li, Na, K) ion very strongly with a binding energy of 213.5 (Li), 195.2 (Na) and 180.3 (K) kcal/mol. Additionally, the relief of the Coulomb repulsion due to the presence of counterion, M ⁺, the B–B bond contracts to 1.484–1.488Å in [N ₄ ₋B ₂ ₋N ₄]M ₂. We have further extended our study to [N ₄ ₋B ₂ ₋N ₄ ₋B ₂ ₋N ₄] ⁴⁻ and [N ₄ ₋B ₂ ₋N ₄-B ₂ ₋N ₄ ₋B ₂ ₋N ₄] ⁶⁻ systems. The B–B bond length is found to be 1.496Å in the former case, whereas the same is found to be 1.493Å and 1.508 Å, respectively, for the two B–B bonds present in the latter one. The M ⁺ counter-ions stabilize such negatively charged systems and thus, create a possibility to design a long 1-D nanowire. Their utilities as probable hydrogen and noble gas (Ng) binding templates are explored taking [N ₄ ₋B ₂2 ₋N ₄ ₋B ₂ ₋N ₄]Li ₄ system as a reference. It is found that each Li center binds with three H ₂ molecules with an average binding energy of 2.1 kcal/mol, whereas each Ng (Ar–Rn) atom interacts with Li center having a binding energy of 1.8–2.1 kcal/mol. The H ₂ molecules interact with Li centers mainly through equal contribution from orbital and electrostatic interaction, whereas the orbital interaction is found to be major term (ca. 51–58%) in Ng-Li interaction followed by dispersion (ca. 24–27%) and electrostatic interaction (ca. 17–24%).

  20. Photoelectrochemical hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Rocheleau, R.E.; Miller, E.; Misra, A. [Univ. of Hawaii, Honolulu, HI (United States)

    1996-10-01

    The large-scale production of hydrogen utilizing energy provided by a renewable source to split water is one of the most ambitious long-term goals of the U.S. Department of Energy`s Hydrogen Program. One promising option to meet this goal is direct photoelectrolysis in which light absorbed by semiconductor-based photoelectrodes produces electrical power internally to split water into hydrogen and oxygen. Under this program, direct solar-to-chemical conversion efficiencies as high as 7.8 % have been demonstrated using low-cost, amorphous-silicon-based photoelectrodes. Detailed loss analysis models indicate that solar-to-chemical conversion greater than 10% can be achieved with amorphous-silicon-based structures optimized for hydrogen production. In this report, the authors describe the continuing progress in the development of thin-film catalytic/protective coatings, results of outdoor testing, and efforts to develop high efficiency, stable prototype systems.

  1. Conceptual design model of the sulfur-iodine S-I thermochemical water splitting process for hydrogen production using nuclear heat source

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez Rodriguez, Daniel; Parra, Lazaro Garcia, E-mail: dgr@instec.cu, E-mail: lgarcia@instec.cu [Departamento de Ingenieria Nuclear, Instituto Superior de Ciencias y Tecnologias Aplicadas, La Habana (Cuba)

    2011-07-01

    Hydrogen is the most indicated candidate for its implementation as energy carrier in a future sustainable scenario. The current hydrogen production is based on fossils fuels; they have a huge contribution to the atmosphere pollution. Thermochemical water-splitting cycles do not have this issue because they use solar or nuclear heat; their environment impact is smaller than conventional fuels. The software based on chemical process simulation (CPS) can be used to simulate the thermochemical water splitting cycle Sulfur-Iodine for hydrogen production. In the paper is developed a model for Sulfur-Iodine process in order to analyze his sensibility and calculate the efficiency and the influence of many parameters on this value. (author)

  2. Acetylene (C2H2) and hydrogen cyanide (HCN) from IASI satellite observations: global distributions, validation, and comparison with model

    Science.gov (United States)

    Duflot, V.; Wespes, C.; Clarisse, L.; Hurtmans, D.; Ngadi, Y.; Jones, N.; Paton-Walsh, C.; Hadji-Lazaro, J.; Vigouroux, C.; De Mazière, M.; Metzger, J.-M.; Mahieu, E.; Servais, C.; Hase, F.; Schneider, M.; Clerbaux, C.; Coheur, P.-F.

    2015-09-01

    We present global distributions of C2H2 and hydrogen cyanide (HCN) total columns derived from the Infrared Atmospheric Sounding Interferometer (IASI) for the years 2008-2010. These distributions are obtained with a fast method allowing to retrieve C2H2 abundance globally with a 5 % precision and HCN abundance in the tropical (subtropical) belt with a 10 % (25 %) precision. IASI data are compared for validation purposes with ground-based Fourier transform infrared (FTIR) spectrometer measurements at four selected stations. We show that there is an overall agreement between the ground-based and space measurements with correlation coefficients for daily mean measurements ranging from 0.28 to 0.81, depending on the site. Global C2H2 and subtropical HCN abundances retrieved from IASI spectra show the expected seasonality linked to variations in the anthropogenic emissions and seasonal biomass burning activity, as well as exceptional events, and are in good agreement with previous spaceborne studies. Total columns simulated by the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4) are compared to the ground-based FTIR measurements at the four selected stations. The model is able to capture the seasonality in the two species in most of the cases, with correlation coefficients for daily mean measurements ranging from 0.50 to 0.86, depending on the site. IASI measurements are also compared to the distributions from MOZART-4. Seasonal cycles observed from satellite data are reasonably well reproduced by the model with correlation coefficients ranging from -0.31 to 0.93 for C2H2 daily means, and from 0.09 to 0.86 for HCN daily means, depending on the considered region. However, the anthropogenic (biomass burning) emissions used in the model seem to be overestimated (underestimated), and a negative global mean bias of 1 % (16 %) of the model relative to the satellite observations was found for C2H2 (HCN).

  3. Model for transport of glucose across membrane and production of hydrogen by photosynthetic bacteria%光合细菌的葡萄糖跨膜传输及代谢产氢模型

    Institute of Scientific and Technical Information of China (English)

    谢学旺; 董舟; 朱恂; 廖强

    2012-01-01

    Based on single photosynthetic bacterial cell in a batch reactor for bio-production of H2, a model was established for transport of glucose across membrane and production of hydrogen. The concentration distribution of glucose and hydrogen in the bioreactor was estimated, and the effect of light wavelength and intensity on glucose concentration in outside of cells as well as concentration profiles of hydrogen was investigated. The results showed that substantial agreement was achieved between the experimental results and model prediction values; and at wavelength and intensity of light 590 nm and 8000 lx respectively, the concentration of glucose was the lowest, and concentration of hydrogen was the highest outside cells.

  4. Hydrogen sulfide functions as a neuromodulator to regulate striatal neurotransmission in a mouse model of Parkinson's disease.

    Science.gov (United States)

    Wang, Min; Zhu, Jun; Pan, Yang; Dong, Jingde; Zhang, Lili; Zhang, Xiangrong; Zhang, Li

    2015-03-01

    Hydrogen sulfide (H2S), a novel endogenous gasotransmitter, has been considered a neuromodulator to enhance hippocampal long-term potentiation and exerts neuroprotective effects against neurotoxin-induced neurodegeneration in rodent models of Parkinson's disease (PD). However, whether H2S can function as a neuromodulator to regulate the levels of nigrostriatal neurotransmitters and then impact the vulnerability of dopaminergic (DA) neurons in response to neurotoxins remains unknown. For this study, we prepared a 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine plus probenecid (MPTP/p)-induced mouse subacute model of PD to explore the modulatory effect of H2S on monoamine and amino acid neurotransmitters in the striatum of MPTP-treated mice. This study shows that NaHS (an H2S donor, 5.6 mg/kg/day, i.p.) administration improves the survival rate and significantly ameliorates the weight loss of MPTP-treated mice. NaHS treatment attenuated MPTP-induced neuronal damage, restored the diminution of DA neurons, and suppressed the overactivation of astrocytes in the mouse striatum. Additionally, NaHS upregulated striatal serotonin levels and modulated the balance of excitatory glutamate and the inhibitory γ-aminobutyric acid system in response to MPTP challenge. The current study indicates that H2S may function as an effective neuromodulator to regulate striatal neurotransmission and provides insight into the potential of H2S for PD therapy.

  5. Modeling Sulfides, pH and Hydrogen Sulfide Gas in the Sewers of San Francisco

    DEFF Research Database (Denmark)

    Vollertsen, Jes; Revilla, Nohemy; Hvitved-Jacobsen, Thorkild

    2015-01-01

    An extensive measuring campaign targeted on sewer odor problems was undertaken in San Francisco. It was assessed whether a conceptual sewer process model could reproduce the measured concentrations of total sulfide in the wastewater and H2S gas in the sewer atmosphere, and to which degree...... such simulations have potential for further improving odor and sulfide management. The campaign covered measurement of wastewater sulfide by grab sampling and diurnal sampling, and H2S gas in the sewer atmosphere was logged. The tested model was based on the Wastewater Aerobic/Anaerobic Transformations in Sewers...... (WATS) sewer process concept, which never had been calibrated to such an extensive dataset. The study showed that the model was capable of reproducing the general levels of wastewater sulfide, wastewater pH, and sewer H2S gas. It could also reproduce the general variability of these parameters, albeit...

  6. Modeling Sulfides, pH and Hydrogen Sulfide Gas in the Sewers of San Francisco.

    Science.gov (United States)

    Vollertsen, Jes; Revilla, Nohemy; Hvitved-Jacobsen, Thorkild; Nielsen, Asbjørn Haaning

    2015-11-01

    An extensive measuring campaign targeted on sewer odor problems was undertaken in San Francisco. It was assessed whether a conceptual sewer process model could reproduce the measured concentrations of total sulfide in the wastewater and H2S gas in the sewer atmosphere, and to which degree such simulations have potential for further improving odor and sulfide management. The campaign covered measurement of wastewater sulfide by grab sampling and diurnal sampling, and H2S gas in the sewer atmosphere was logged. The tested model was based on the Wastewater Aerobic/Anaerobic Transformations in Sewers (WATS) sewer process concept, which never had been calibrated to such an extensive dataset. The study showed that the model was capable of reproducing the general levels of wastewater sulfide, wastewater pH, and sewer H2S gas. It could also reproduce the general variability of these parameters, albeit with some uncertainty. It was concluded that the model could be applied for the purpose in mind.

  7. Effects of hydrogen peroxide in a keratinocyte-fibroblast co-culture model of wound healing.

    Science.gov (United States)

    Loo, Alvin Eng Kiat; Halliwell, Barry

    2012-06-29

    Recently, there has been renewed interest in the role of reactive oxygen species (ROS), especially H(2)O(2), in wound healing. We previously showed that H(2)O(2) stimulates healing in a keratinocyte scratch wound model. In this paper, we used a more complex and physiologically relevant model that involves co-culturing primary keratinocytes and fibroblasts. We found that the two main cell types within the skin have different sensitivities to H(2)O(2) and to the widely used "antioxidant"N-acetyl-l-cysteine (NAC). Keratinocytes were very resistant to the toxicity of H(2)O(2) (250 and 500 μM) or NAC (5 mM). However, the viability of fibroblasts was decreased by both compounds. Using the co-culture model, we also found that H(2)O(2) increases re-epithelialization while NAC retards it. Our data further illustrate the possible role of ROS in wound healing and the co-culture model should be useful for screening agents that may influence the wound healing process. Copyright © 2012 Elsevier Inc. All rights reserved.

  8. A pH-control model for heterotrophic and hydrogen-based autotrophic denitrification.

    Science.gov (United States)

    Tang, Youneng; Zhou, Chen; Ziv-El, Michal; Rittmann, Bruce E

    2011-01-01

    This work presents a model to predict the alkalinity, pH, and Langelier Saturation Index (LSI) in heterotrophic and H(2)-based autotrophic denitrification systems. The model can also be used to estimate the amount of acid, e.g. HCl, added to the influent (method 1) or the pH set point in the reactor (method 2: pH can be maintained stable by CO(2)-sparge using a pH-control loop) to prevent the pH from exceeding the optimal range for denitrification and to prevent precipitation from occurring. The model was tested with two pilot plants carrying out denitrification of groundwater with high hardness: a heterotrophic system using ethanol as the electron donor and an H(2)-based autotrophic system. The measured alkalinity, pH, and LSI were consistent with the model for both systems. This work also quantifies: (1) how the alkalinity and pH in Stage-1 significantly differ from those in Stage-2; (2) how the pH and LSI differ significantly in the two denitrification systems while the alkalinity increase is about the same; and (3) why CO(2) addition is the preferred method for autotrophic system, while HCl addition is the preferred method for the heterotrophic system.

  9. Gaseous toroid around Saturn. [Saturnian ring system for atomic hydrogen trapping in Titan atmospheric model

    Science.gov (United States)

    Mcdonough, T. R.

    1974-01-01

    The trapping of Titan's escaping atmosphere in the Saturnian system by a toroidal ring is discussed. The radius of the toroid is comparable to Titan's orbit, or about ten times larger than the visible rings. Theoretical atmospheric models are formulated that consider Saturn's gravitational attraction and magnetospheric properties in forming this toroid and in protecting toroid particles from direct ionization by solar wind particles.

  10. Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.

    Science.gov (United States)

    Orben, Claudia M; Dittrich, Birger

    2014-06-01

    For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.

  11. A hydrogen-solar energy model for the Brazil: energy demand forecasting and economical aspects; Um modelo a hidrogenio-solar para o Brasil: projecoes de demanda de energia e aspectos economicos

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Samuel N.M. de [Univesidade Estadual de Campins (UNICAMP), SP (Brazil). Dept. de Energia; Lima, Lutero C. de; Mendes, Nathan [Uberlandia Univ., MG (Brazil). Dept. de Engenharia Mecanica

    1994-07-01

    This study proposes the introduction of hydrogen-solar renewable and clean fuel for replacing the present fossil fuels. The hydrogen can be produced by electric energy from using photovoltaic cells. The Brazil can be considered a suitable country for this system due to the high insulation in various areas of the country. Forecast for total energy demand, fossil energy, hydrogen prices and total cost of the project is performed by using mathematical modelling.

  12. Model development of plasma implanted hydrogenic diffusion and trapping in ion beam damaged tungsten

    Science.gov (United States)

    Barton, J. L.; Wang, Y. Q.; Doerner, R. P.; Tynan, G. R.

    2016-10-01

    A Cu ion beam is used to induce controlled levels of damage (10-3, 10-2, and 10-1 dpa) in room temperature W samples. A single 5 MeV beam energy yielding a peaked damage profile 0.8 μm into the material, or three beam energies (0.5, 2, and 5 MeV) producing a relatively uniform damage profile from the near surface up to 0.8 μm were used. The W samples were then exposed to a D plasma ion fluence of 1024 ions m-2 at 380 K, and the resulting D retention was measured using the D(3He,p)4He reaction analysis (NRA) and thermal desorption spectroscopy (TDS). We observe that within experimental error there is no significant difference in retention whether the damage profile is peaked or uniform. The increase in retention is observed to increase proportional to \\text{dp}{{\\text{a}}0.66} estimated from the dpa peak calculated from the SRIM program. A simplified retention model is proposed that provides concentration profiles that can be directly compared to NRA data and total retention measurements. Taking the trapping energies due to three defect types calculated from density functional theory (DFT), the only free-parameters are three defect densities of in-grain monovacancies, dislocations, and grain boundary vacancies, and we assume these defects to be the dominant trapping locations. The model can fit D retention data in a pristine W sample within the experimental error of the measurements, and in subsequent modeling these intrinsic defect densities are then fixed. We model the retention profile after ion damage by adding the SRIM predicted vacancy profile to the intrinsic monovacancy defect density. Since the increase in retention, and therefore the increase in vacancy production, does not increase linearly with dpa, a correction factor is multiplied to the predicted vacancy profile to fit the data. A new diffusion coefficient is calculated with the model that is a function of the concentration of trapped atoms. This calculation may resolve discrepancies of various

  13. Modeling Grain Alignment by Radiative Torques and Hydrogen Formation Torques in Reflection Nebula

    CERN Document Server

    Hoang, Thiem; Andersson, B-G

    2014-01-01

    Reflection nebulae--dense cores--illuminated by surrounding stars offer a unique opportunity to directly test our quantitative model of grain alignment based on radiative torques (RATs) and to explore new effects arising from additional torques. In this paper, we first perform detailed modeling of grain alignment by RATs for the IC 63 reflection nebula illuminated both by a nearby $\\gamma$ Cas star and the diffuse interstellar radiation field. We calculate linear polarization $p$ of background stars by radiatively aligned grains and explore the variation of fractional polarization (p/A$_V)$ with visual extinction $A_{V}$ across the cloud. We show that the variation of $p/A_{V}$ from the surface of the dayside toward the IC 63 center can be described by a power law $p/A_{V}\\propto A_{V}^{\\eta}$, having a shallow slope $\\eta \\sim- 0.1$ for $A_{V} 4$. We then consider the effects of additional torques due to H$_{2}$ formation and model grain alignment by joint action of RATs and H$_2$ torques. We find that p/A$_...

  14. Evaluation of a diffusion/trapping model for hydrogen ingress in high-strength alloys. Final technical report, November 1988-November 1990

    Energy Technology Data Exchange (ETDEWEB)

    Pound, B.G.

    1990-11-14

    The objective of this research was to obtain the hydrogen ingress and trapping characteristics for a range of microstructures and so identify the dominant type of irreversible trap in different alloys. A diffusion/trapping model was used in conjunction with a potentiostatic pulse technique to study the ingress of hydrogen in three precipitation-hardened alloys (Inconel 718, Incoloy 925, and 18Ni maraging steel), two work-hardened alloys (Inconel 625 and Hastelloy C-276), titanium (pure and grade 2), and copper-enriched AISI 4340 steel in 1 mol/L acetic acid-1 mol/L sodium acetate containing 15 ppm arsenic oxide. In all cases except pure titanium, the data were shown to fit the interface-control form of the model and values were determined for the irreversible trapping constants (k) and the flux of hydrogen into the alloys. The density of irreversible trap defects were calculated from k and generally found to be in close agreement with the concentration of a specific heterogeneity in each alloy. Moreover, the trapping constants for the alloys were found to be consistent with their relative susceptibilities to hydrogen embrittlement.

  15. Purdue Hydrogen Systems Laboratory

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-12-28

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

  16. Estimation of hydrogen sulfide emission rates at several wastewater treatment plants through experimental concentration measurements and dispersion modeling.

    Science.gov (United States)

    Llavador Colomer, Fernando; Espinós Morató, Héctor; Mantilla Iglesias, Enrique

    2012-07-01

    The management and operation of wastewater treatment plants (WWTP) usually involve the release into the atmosphere of malodorous substances with the potential to reduce the quality of life of people living nearby. In this type of facility, anaerobic degradation processes contribute to the generation of hydrogen sulfide (H2S), often at quite high concentrations; thus, the presence of this chemical compound in the atmosphere can be a good indicator of the occurrence and intensity of the olfactory impact in a specific area. The present paper describes the experimental and modelling work being carried out by CEAM-UMH in the surroundings of several wastewater treatment plants located in the Valencia Autonomous Community (Spain). This work has permitted the estimation of H2S emission rates at different WWTPs under different environmental and operating conditions. Our methodological approach for analyzing and describing the most relevant aspects of the olfactory impact consisted of several experimental campaigns involving intensive field measurements using passive samplers in the vicinity of several WWTPs, in combination with numerical simulation results from a diagnostic dispersion model. A meteorological tower at each WWTP provided the input values for the dispersion code, ensuring a good fit of the advective component and therefore more confidence in the modelled concentration field in response to environmental conditions. Then, comparisons between simulated and experimental H2S concentrations yielded estimates of the global emission rate for this substance at several WWTPs at different time periods. The results obtained show a certain degree of temporal and spatial (between-plant) variability (possibly due to both operational and environmental conditions). Nevertheless, and more importantly, the results show a high degree of uniformity in the estimates, which consistently stay within the same order of magnitude.

  17. Session 4: Atr catalyst for natural gas conversion to hydrogen: performance, simulation, and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Baumann, F.; Duisberg, M.; Sextl, G.; Wieland, S. [Umicore AG and Co. KG, Hanau (Germany); Deutschmann, O. [Karlsruhe Univ., Institute for Chemical Technology (Germany); Maier, L. [Heidelberg Univ., IWR (Germany); Schmidt, L.D. [Minnesota Univ., Chem. Engineering and Mat. Sciences Minneapolis (United States)

    2004-07-01

    A non-pyrophoric precious metal based auto-thermal reforming catalyst was developed and, the performance of the catalyst at different operational conditions was measured. Additionally, the physical properties of the catalytic layer such as precious metal loading, the BET surface, and the dispersion were determined. A profound knowledge of the ATR process is required to improve the performance of the catalyst. Therefore, a detailed reaction mechanism consisting of 42 reactions among six stable gas-phase and further 23 adsorbed species was developed for the simultaneous description of the partial oxidation, heated steam reforming, water-gas shift reactions and the undesired methanation. A variety of numerical simulations of the ATR process at various conditions were performed using the CFD code DETCHEM(CHANNEL), which models the flow field in monolithic channels and the chemical processes in the gas phase and on the surface including diffusion and reactions in the wash coat structure. The results demonstrate the applicability of the developed mechanism for Umicore's ATR catalyst. The simulation offers an insight into the processes occurring in the catalytic reactor. The figure, for instance, reveals the surface coverage of the reacting species along the catalytic channel wall. In the first centimetre of the catalyst the concentrations vary drastically. The initially high oxygen coverage, leading to total oxidation and heat release, decreases rapidly. Farther downstream the processes on the catalyst are predominated by steam reforming; oxygen on the surface now comes from re-adsorbed water. Thus, the verified model allows the localization of different reaction zones. This information can be generated for different operation conditions such as start up or load alternation. Thus the model is a valuable tool for further improvement of the catalyst performance by 'designing' new formulations. (authors)

  18. Thermophilic anaerobic fermentation of olive pulp for hydrogen and methane production: modelling of the anaerobic digestion process

    DEFF Research Database (Denmark)

    Gavala, Hariklia N.; Skiadas, Ioannis V.; Ahring, Birgitte Kiær;

    2006-01-01

    The present study investigates the thermophilic biohydrogen and methane production from olive pulp, which is the semi-solid. residue coming from the two-phase processing of olives. It focussed on: a) production of methane from the raw olive pulp; b) anaerobic bio-production of hydrogen from...... were performed. The hydrogen potential of the olive pulp amounted to 1.6 mmole H-2 per g TS. The methane potential of the raw olive pulp and hydrogen-effluent was as high as 19 mmole CH4 per g TS suggesting that: a) olive pulp is a suitable substrate for methane production; and b) biohydrogen...

  19. Fabrication and Modeling of Ambipolar Hydrogenated Amorphous Silicon Thin Film Transistors.

    Science.gov (United States)

    1986-08-01

    that over 150 die can be fabricated on a single 2in Si wafer. Individual die are 4 -- ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ - -- rM M- ri- PA NX RA "’K Kno ’--tx...Kusian, and B. Bullemer, "An Ambipolar Amorphous- Silicon Field-Effect Transistor," Siemens Forsch.-u. Entwickl.-Ber., vol. 14, no. 3, pp. 114-119...1985. 99. H. Pfleiderer, W. Kusian, and B. Bullemer, "An Ambipolar Field-Effect Transistor Model," Siemens Forsch.-u. Entwicki.-Ber., vol. 14, no. 2, pp

  20. Assessment of predictive models for the failure of titanium and ferrous alloys due to hydrogen effects. Report for the period of June 16 to September 15, 1981

    Energy Technology Data Exchange (ETDEWEB)

    Archbold, T.F.; Bower, R.B.; Polonis, D.H.

    1982-04-01

    The 1977 version of the Simpson-Puls-Dutton model appears to be the most amenable with respect to utilizing known or readily estimated quantities. The Pardee-Paton model requires extensive calculations involving estimated quantities. Recent observations by Koike and Suzuki on vanadium support the general assumption that crack growth in hydride forming metals is determined by the rate of hydride formation, and their hydrogen atmosphere-displacive transformation model is of potential interest in explaining hydrogen embrittlement in ferrous alloys as well as hydride formers. The discontinuous nature of cracking due to hydrogen embrittlement appears to depend very strongly on localized stress intensities, thereby pointing to the role of microstructure in influencing crack initiation, fracture mode and crack path. The initiation of hydrogen induced failures over relatively short periods of time can be characterized with fair reliability using measurements of the threshold stress intensity. The experimental conditions for determining K/sub Th/ and ..delta..K/sub Th/ are designed to ensure plane strain conditions in most cases. Plane strain test conditions may be viewed as a conservative basis for predicting delayed failure. The physical configuration of nuclear waste canisters may involve elastic/plastic conditions rather than a state of plane strain, especially with thin-walled vessels. Under these conditions, alternative predictive tests may be considered, including COD and R-curve methods. The double cantilever beam technique employed by Boyer and Spurr on titanium alloys offers advantages for examining hydrogen induced delayed failure over long periods of time. 88 references. (DLC)

  1. Hydrogen transfer experiments and modelization in clay rocks for radioactive waste deep geological repository; Experimentation et modelisation du transfert d'hydrogene a travers des argiles de centre de stockage de dechets radioactifs

    Energy Technology Data Exchange (ETDEWEB)

    Boulin, P

    2008-10-15

    Gases will be generated by corrosion of high radioactive waste containers in deep geological repositories. A gas phase will be generated. Gas pressure will build up and penetrated the geological formation. If gases do not penetrate the geological barrier efficiently, the pressure build up may create a risk of fracturing and of creation of preferential pathways for radionuclide migration. The present work focuses on Callovo-Oxfordian argillites characterisation. An experiment, designed to measure very low permeabilities, was used with hydrogen/helium and analysed using the Dusty Gas Model. Argillites close to saturation have an accessible porosity to gas transfer that is lower than 0,1% to 1% of the porosity. Analysis of the Knudsen effect suggests that this accessible network should be made of 50 nm to 200 nm diameter pores. The permeabilities values were integrated to an ANDRA operating model. The model showed that the maximum pressure expected near the repository would be 83 bar. (author)

  2. Biomass accumulation modelling in a highly loaded biotrickling filter for hydrogen sulphide removal.

    Science.gov (United States)

    Mannucci, Alberto; Munz, Giulio; Mori, Gualtiero; Lubello, Claudio

    2012-07-01

    A pilot scale test on a biotrickling filter packed with polyurethane foam cubes was carried out for 110 d at high volumetric mass load (up to 280 g m(bed)(-3) h(-1)) with the aim of studying the accumulation of solids in the treatment of H(2)S. Removal rate up to 245 g m(bed)(-3) h(-1) was obtained; however, an accumulation of gypsum, elemental sulphur and, above all, inert biomass was identified as the cause of an increased pressure drop over the long term. A mathematical model was applied and calibrated with the experimental results to describe the accumulation of biomass. The model was capable of describing the accumulation of solids and, corresponding to a solids retention time of 50 d, the observed yield resulted in 0.07 g of solids produced g(-1) H(2)S removed. Respirometric tests showed that heterotrophic activity is inhibited at low pH (pH < 2.3), and the contribution to biomass removal through decay was negligible.

  3. Effect of grain size on the behavior of hydrogen/helium retention in tungsten: a cluster dynamics modeling

    Science.gov (United States)

    Zhao, Zhe; Li, Yonggang; Zhang, Chuanguo; Pan, Guyue; Tang, Panfei; Zeng, Zhi

    2017-08-01

    Reducing ion retention in materials is a key factor in the management of tritium inventory, the selection of compatible plasma-facing materials (PFMs), and thus the future development of fusion reactors. In this work, by introducing the cellular sink strength of grain boundaries (GBs) into the cluster dynamics model, the behavior of hydrogen (H) and helium (He) retention in W with different grain sizes is studied under various irradiation conditions systematically. It is found that the H/He retention increases dramatically with decreasing grain size at typical service temperatures, due to the enhancement of H/He capture ratio by GBs. Generally, He retention exists in three forms: He in GBs, in dislocations and in clusters (He m V n , He n and He n I). Our further study shows that, under the irradiation of low energy and low fluence ions, the contribution of He in clusters is negligible. The total He retention is thus dominated by the competing absorption of GBs and dislocations, that is, changing from the dislocation-based to grain boundary-based retention with decreasing grain size. H retention also presents the same behavior. In view of these grain size-related behaviors of H/He retention in W, it is suggested that coarse-grained crystals should be selected for W-based PFMs in practice.

  4. FT-IR and computer modeling study of hydrogen bonding in N-alkyl acrylamide-toluene binary mixtures

    Science.gov (United States)

    Rumyantsev, Misha; Kazantsev, Oleg A.; Kamorina, Sofia I.; Kamorin, Denis M.; Sivokhin, Alexey P.

    2016-10-01

    Degree of hydrogen bonding driven self-association of N-(n-butyl)acrylamide, N-(n-octyl)acrylamide, N-(sec-octyl)acrylamide and N-(tert-octyl)acrylamide in toluene was investigated using IR spectroscopy and computer modeling methods. Consistent results were demonstrated in the treatment of the Amide-I (νC=O), Amide-II (δN-H and νC-N) and Amide-A (νN-H) absorption bands in IR spectra. Thus, the content of non-bonded (free) amide groups decreases from 83-98% to 8-20% and the content of linear polyassociates increases to 80-90% with an increase in monomer concentration from 0.5 wt% to 50 wt%. The content of cyclic dimers was equal to the value between 5 and 10% regardless of the initial monomer concentration. Dependences of the association degree and the content of the linear polyassociates on the concentration were found to be similar for all of the studied amides.

  5. Reaction Mechanisms of Metals with Hydrogen Sulfide and Thiols in Model Wine. Part 1: Copper-Catalyzed Oxidation.

    Science.gov (United States)

    Kreitman, Gal Y; Danilewicz, John C; Jeffery, David W; Elias, Ryan J

    2016-05-25

    Sulfidic off-odors as a result of hydrogen sulfide (H2S) and low-molecular-weight thiols are commonly encountered in wine production. These odors are usually removed by the process of Cu(II) fining, a process that remains poorly understood. The present study aims to elucidate the underlying mechanisms by which Cu(II) interacts with H2S and thiol compounds (RSH) under wine-like conditions. Copper complex formation was monitored along with H2S, thiol, oxygen, and acetaldehyde concentrations after the addition of Cu(II) (50 or 100 μM) to air-saturated model wine solutions containing H2S, cysteine, 6-sulfanylhexan-1-ol, or 3-sulfanylhexan-1-ol (300 μM each). The presence of H2S and thiols in excess to Cu(II) led to the rapid formation of ∼1.4:1 H2S/Cu and ∼2:1 thiol/Cu complexes, resulting in the oxidation of H2S and thiols and reduction of Cu(II) to Cu(I), which reacted with oxygen. H2S was observed to initially oxidize rather than form insoluble copper sulfide. The proposed reaction mechanisms provide insight into the extent to which H2S can be selectively removed in the presence of thiols in wine.

  6. Platelets can neutralize hydrogen peroxide in an acute toxicity model with cells involved in granulation tissue formation.

    Science.gov (United States)

    Kandler, Barbara; Maitz, Philipp; Fischer, Michael B; Watzek, Georg; Gruber, Reinhard

    2005-04-01

    Platelets play a key role in the replacement of the blood clot with granulation tissue during the early steps of bone regeneration. We hypothesized that activated platelets can neutralize locally produced reactive oxygen species, thereby protecting cells involved in granulation tissue formation. The potential of platelet-released supernatant (PRS) to neutralize hydrogen peroxide (H(2)O(2)) was tested in an acute toxicity model with osteogenic, inflammatory, and endothelial cells. In the human fetal osteoblastic cell line 1.19 (hFOB), considerable morphological changes, cell shedding, and dysfunction of the respiratory chain were observed when cells were exposed to 3 mM H(2)O(2). Caspase-3 and poly-(ADP-ribose)-polymerase were not activated, suggesting that cell death occurred by necrosis. Preincubation of osteogenic cells, leukocytes, or endothelial cells with PRS decreased the acute toxicity of H(2)O(2). The capacity of platelets to release H(2)O(2)-detoxifying activity was retained for up to 72 h. Aminotriazole, an inhibitor of catalase, decreased the cytoprotective activity of PRS, whereas blocking of glutathione peroxidase by mercaptosuccinate had no effect. These results suggest that platelet-released catalase can rapidly neutralize cytotoxic amounts of H(2)O(2), a process that may play a role during the early stages of bone regeneration.

  7. Hydrogen-Rich Syngas Production from Gasification and Pyrolysis of Solar Dried Sewage Sludge: Experimental and Modeling Investigations

    Science.gov (United States)

    Ghrib, Amina; Friaa, Athar; Ouerghi, Aymen; Naoui, Slim; Belayouni, Habib

    2017-01-01

    Solar dried sewage sludge (SS) conversion by pyrolysis and gasification processes has been performed, separately, using two laboratory-scale reactors, a fixed-bed pyrolyzer and a downdraft gasifier, to produce mainly hydrogen-rich syngas. Prior to SS conversion, solar drying has been conducted in order to reduce moisture content (up to 10%). SS characterization reveals that these biosolids could be appropriate materials for gaseous products production. The released gases from SS pyrolysis and gasification present relatively high heating values (up to 9.96 MJ/kg for pyrolysis and 8.02  9.96 MJ/kg for gasification) due to their high contents of H2 (up to 11 and 7 wt%, resp.) and CH4 (up to 17 and 5 wt%, resp.). The yields of combustible gases (H2 and CH4) show further increase with pyrolysis. Stoichiometric models of both pyrolysis and gasification reactions were determined based on the global biomass formula, CαHβOγNδSε, in order to assist in the products yields optimization. PMID:28856162

  8. Stochastic modelling suggests that an elevated superoxide anion - hydrogen peroxide ratio can drive extravascular phagocyte transmigration by lamellipodium formation.

    Science.gov (United States)

    Kundu, Siddhartha

    2016-10-21

    Chemotaxis, integrates diverse intra- and inter-cellular molecular processes into a purposeful patho-physiological response; the operatic rules of which, remain speculative. Here, I surmise, that superoxide anion induced directional motility, in a responding cell, results from a quasi pathway between the stimulus, surrounding interstitium, and its biochemical repertoire. The epochal event in the mounting of an inflammatory response, is the extravascular transmigration of a phagocyte competent cell towards the site of injury, secondary to the development of a lamellipodium. This stochastic-to-markovian process conversion, is initiated by the cytosolic-ROS of the damaged cell, but is maintained by the inverse association of a de novo generated pool of self-sustaining superoxide anions and sub-critical hydrogen peroxide levels. Whilst, the exponential rise of O2(.-) is secondary to the focal accumulation of higher order lipid raft-Rac1/2-actin oligomers; O2(.-) mediated inactivation and redistribution of ECSOD, accounts for the minimal concentration of H2O2 that the phagocyte experiences. The net result of this reciprocal association between ROS/ RNS members, is the prolonged perturbation and remodeling of the cytoskeleton and plasma membrane, a prelude to chemotactic migration. The manuscript also describes the significance of stochastic modeling, in the testing of plausible molecular hypotheses of observable phenomena in complex biological systems.

  9. Hydrogen-Rich Syngas Production from Gasification and Pyrolysis of Solar Dried Sewage Sludge: Experimental and Modeling Investigations.

    Science.gov (United States)

    Ben Hassen Trabelsi, Aïda; Ghrib, Amina; Zaafouri, Kaouther; Friaa, Athar; Ouerghi, Aymen; Naoui, Slim; Belayouni, Habib

    2017-01-01

    Solar dried sewage sludge (SS) conversion by pyrolysis and gasification processes has been performed, separately, using two laboratory-scale reactors, a fixed-bed pyrolyzer and a downdraft gasifier, to produce mainly hydrogen-rich syngas. Prior to SS conversion, solar drying has been conducted in order to reduce moisture content (up to 10%). SS characterization reveals that these biosolids could be appropriate materials for gaseous products production. The released gases from SS pyrolysis and gasification present relatively high heating values (up to 9.96 MJ/kg for pyrolysis and 8.02  9.96 MJ/kg for gasification) due to their high contents of H2 (up to 11 and 7 wt%, resp.) and CH4 (up to 17 and 5 wt%, resp.). The yields of combustible gases (H2 and CH4) show further increase with pyrolysis. Stoichiometric models of both pyrolysis and gasification reactions were determined based on the global biomass formula, CαHβOγNδSε, in order to assist in the products yields optimization.

  10. A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials.

    Science.gov (United States)

    Frankcombe, Terry J; Kroes, Geert-Jan

    2011-08-01

    A new predictive computational method for classifying clathrate hydrate promoter molecules is presented, based on the interaction energies between potential promoters and the water networks of sII and sH clathrates. The motivation for this work is identifying promoters for storing hydrogen compactly in clathrate hydrates. As a first step towards achieving this goal, we have developed a general method aimed at distinguishing between molecules that form sII clathrate hydrates and molecules that can-together with a weakly interacting help gas-form sH clathrate hydrates. The new computational method calculates differences in estimated formation energies of the sII and the sH clathrate hydrate. Model interaction potentials have been used, including the electrostatic interactions with newly calculated partial charges for all the considered potential promoter molecules. The methodology can discriminate between the clathrate structure types (sII or sH) formed by each potential promoter with good selectivity, i.e., better than achieved with a simple van der Waals diameter criterion.

  11. Aqueous Alteration and Hydrogen Generation on Parent Bodies of Unequilibrated Ordinary Chondrites: Thermodynamic Modeling for the Semarkona Composition

    Science.gov (United States)

    Zolotov, M. Y.; Mironenko, M. V.; Shock, E. L.

    2005-01-01

    Ordinary chondrites are the most abundant class of meteorites that could represent rocky parts of solar system bodies. However, even the most primitive unequilibrated ordinary chondrites (UOC) reveal signs of mild alteration that affected the matrix and peripheral zones of chondrules. Major chemical changes include oxidation of kamacite, alteration of glass, removal of alkalis, Al, and Si from chondrules, and formation of phases enriched in halogens, alkalis, and hydrogen. Secondary mineralogical changes include formation of magnetite, ferrous olivine, fayalite, pentlandite, awaruite, smectites, phosphates, carbonates, and carbides. Aqueous alteration is consistent with the oxygen isotope data for magnetite. The presence of secondary magnetite, Ni-rich metal alloys, and ferrous silicates in UOC implies that H2O was the oxidizing agent. However, oxidation by H2O means that H2 is produced in each oxidative pathway. In turn, production of H2, and its redistribution and possible escape should have affected total pressure, as well as the oxidation state of gas, aqueous and mineral phases in the parent body. Here we use equilibrium thermodynamic modeling to explore water-rock reactions in UOC. The chemical composition of gas, aqueous, and mineral phases is considered.

  12. Classical trajectory Monte Carlo model calculations for the antiproton-induced ionization of atomic hydrogen at low impact energy

    CERN Document Server

    Sarkadi, L

    2015-01-01

    The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The results of the calculations are compared with the predictions of quantum mechanical descriptions: The semi-classical time-dependent close-coupling theory, the fully quantal, time-independent close-coupling theory, and the continuum-distorted-wave-eikonal-initial-state model. In the analysis particular emphasis was put on the role of the nucleus-nucleus (NN) interaction played in the ionization process. For low-energy electron ejection CTMC predicts a large NN interaction effect on FDCS, in agreement with the quantum mechanical descriptions. By examining individual particle trajectories it was found that the relative motion between the electron and the nuclei is coupled very weakly with that between the nuclei, consequently the two motions can be treated independently. A simple ...

  13. Carbon dioxide (hydrogen sulfide) membrane separations and WGS membrane reactor modeling for fuel cells

    Science.gov (United States)

    Huang, Jin

    Acid-gas removal is of great importance in many environmental or energy-related processes. Compared to current commercial technologies, membrane-based CO2 and H2S capture has the advantages of low energy consumption, low weight and space requirement, simplicity of installation/operation, and high process flexibility. However, the large-scale application of the membrane separation technology is limited by the relatively low transport properties. In this study, CO2 (H2S)-selective polymeric membranes with high permeability and high selectivity have been studied based on the facilitated transport mechanism. The membrane showed facilitated effect for both CO2 and H2S. A CO2 permeability of above 2000 Barrers, a CO2/H2 selectivity of greater than 40, and a CO2/N2 selectivity of greater than 200 at 100--150°C were observed. As a result of higher reaction rate and smaller diffusing compound, the H2S permeability and H2S/H2 selectivity were about three times higher than those properties for CO2. The novel CO2-selective membrane has been applied to capture CO 2 from flue gas and natural gas. In the CO2 capture experiments from a gas mixture with N2 and H2, a permeate CO 2 dry concentration of greater than 98% was obtained by using steam as the sweep gas. In CO2/CH4 separation, decent CO 2 transport properties were obtained with a feed pressure up to 500 psia. With the thin-film composite membrane structure, significant increase on the CO2 flux was achieved with the decrease of the selective layer thickness. With the continuous removal of CO2, CO2-selective water-gas-shift (WGS) membrane reactor is a promising approach to enhance CO conversion and increase the purity of H2 at process pressure under relatively low temperature. The simultaneous reaction and transport process in the countercurrent WGS membrane reactor was simulated by using a one-dimensional non-isothermal model. The modeling results show that a CO concentration of less than 10 ppm and a H2 recovery of greater

  14. Study and modeling of the reduction of sulfur dioxide, nitrogen oxides and hydrogen chloride by dry injection technologies

    Energy Technology Data Exchange (ETDEWEB)

    Wang Wuyin

    1997-05-01

    The potential and mechanism to reduce acid gases, such as sulfur dioxide (SO{sub 2}), nitrogen oxides (NO{sub x}) and hydrogen chloride (HCl), by dry Ca-based sorbents have been studied to improve the efficiency of the process and sorbent utilization. Several natural limestones were tested for SO{sub 2} removal. Calcium conversion as high as 45 % was achieved in the first 0.3 s at 1000 deg C, 1000 ppm SO{sub 2} and Ca/S=1. A SO{sub 2} removal efficiency of 95 % was reached at Ca/S=2. Two models for estimating the sulfation of CaO at high temperature are presented. Short-residence-time sulfation is described by a pore size distribution model and long-residence-time sulfation by a particle expansion model. The pore size distribution model explains the effects of particle size, pore size distribution and partial pressure of SO{sub 2}, suggesting these three factors be the most important for CaO conversion. For particles larger than 1-2 {mu}m in furnace sorbent injection, pore diameters of 50-300 Aa are desirable. When large particles or long residence times are used, as in fluidized bed combustion, the particle expansion model shows the particle size and the sorbent type to be the main factors affecting the reaction. By using the selected limestone and additives the simultaneous SO{sub 2}/NO{sub x} removal was also measured. Several ammonium salts as well as urea were tested. Urea was found to give the highest NO{sub x} removal efficiency. To fully utilize the unreacted Ca-based sorbents, the spent sorbents from SO{sub 2} reduction processes were tested in a fixed-bed reactor to measure the capacity for HCl removal at 150-600 deg C. The results showed that all spent materials could react with HCl to some extent. After being calcined and slaked, they even showed the same reactivity as pure Ca(OH){sub 2}. A shrinking core model was derived for fixed-bed reactor. For the best sorbent tested, the multiple sorbent utilization reached about 80 %. 100 refs, 42 figs, 12 tabs

  15. Study of negative hydrogen ion beam optics using the 3D3V PIC model

    Energy Technology Data Exchange (ETDEWEB)

    Miyamoto, K., E-mail: kmiyamot@naruto-u.ac.jp [Naruto University of Education, 748 Nakashima, Takashima, Naruto-cho, Naruto-shi, Tokushima, 772-8502 (Japan); Nishioka, S.; Goto, I.; Hatayama, A. [Faculty of Science and Technology, Keio University, 3-14-1, Hiyoshi, Kohoku-ku, Yokohama, 223-8522 (Japan); Hanada, M.; Kojima, A. [Japan Atomic Energy Agency, 801-1,Mukoyama, Naka, 319-0913 (Japan)

    2015-04-08

    The mechanism of negative ion extraction under real conditions with the complex magnetic field is studied by using the 3D PIC simulation code. The extraction region of the negative ion source for the negative ion based neutral beam injection system in fusion reactors is modelled. It is shown that the E x B drift of electrons is caused by the magnetic filter and the electron suppression magnetic field, and the resultant asymmetry of the plasma meniscus. Furthermore, it is indicated that that the asymmetry of the plasma meniscus results in the asymmetry of negative ion beam profile including the beam halo. It could be demonstrated theoretically that the E x B drift is not significantly weakened by the elastic collisions of the electrons with neutral particles.

  16. Hydrogen peroxide generation in a model paediatric parenteral amino acid solution.

    Science.gov (United States)

    Brawley, V; Bhatia, J; Karp, W B

    1993-12-01

    1. Parenteral amino acid solutions undergo photooxidation, which may be an important factor in total parenteral nutrition-associated hepatic dysfunction. Light-exposed parenteral solutions containing amino acids, in addition to vitamins and trace minerals, generate free radicals, which, in turn, may contribute to this type of injury. This study examined the characteristics of H2O2 production in a parenteral amino acid solution modelled on a commercially available paediatric parenteral amino acid solution. 2. The solution was exposed to light in the presence of riboflavin-5'-monophosphate (riboflavin), and peroxide formation in the presence and absence of catalase (H2O2 formation) was assayed using potassium iodide/molybdate. 3. Peak H2O2 production occurred at a light intensity of 8 microW cm-2 nm-1 in the 425-475 nm waveband and was linear to 2 h of light exposure. H2O2 production reached 500 mumol/l at 24 h. 4. H2O2 was directly related to a riboflavin concentration of up to 20 mumol/l and was maximal at 30 mumol/l. 5. H2O2 production was greatest in the amino acid/riboflavin solution at a pH of between 5 and 6. 6. Under the conditions of light exposure intensity, light exposure time, riboflavin concentration and pH found during the administration of parenteral nutrition in neonatal intensive care units, net H2O2 production occurs in solutions modelled on a paediatric parenteral amino acid preparation.

  17. Electrochemical hydrogen Storage Systems

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Digby Macdonald

    2010-08-09

    halides. To enable a closed-loop cycle, our task was then to be able to hydrogenate the organotin halides back to their hydride form. In addition to this experimental work, a parallel project was carried out to develop a new model of electrochemical impedance spectroscopy (EIS) that could be used to define the mechanisms of the electrochemical hydrogenation reactions. The EIS technique is capable of probing complex chemical and electrochemical reactions, and our model was written into a computer code that allowed the input of experimental EIS data and the extraction of kinetic parameters based on a best-fit analysis of theoretical reaction schemes. Finally, electrochemical methods for hydrogenating organic and metallo-organic materials have been explored.

  18. Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Kimichi, E-mail: ki-suzuki@aist.go.jp [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Kayanuma, Megumi [Institut de Chimie, UMR 7177 CNRS/Universite de Strasbourg, 4 rue Blaise Pascal 67000, Strasbourg (France); Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan); Ogawa, Hiroshi [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Nishihara, Hirotomo; Kyotani, Takashi [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Nagashima, Umpei [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

    2011-09-15

    Research highlights: > The stable hydrogen adsorption sites on C{sub 36}H{sub 12} were evaluated at 300 K using path integral molecular dynamics. > In the static MO calculation and conventional MD simulation, five stable adsorption sites of hydrogen atom were found. > In path integral simulation, only four stable adsorption sites were obtained. > The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials. - Abstract: To settle the hydrogen adsorption sites on buckybowl C{sub 36}H{sub 12}, which is picked up from zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under semi-empirical PM3 method. In the static PM3 calculation and classical simulation the five stable adsorption sites of hydrogen atom are optimized inside a buckybowl C{sub 36}H{sub 12}, which are labeled as {alpha}-, {beta}{sub 1}-, {beta}{sub 2}-, {gamma}-, and {delta}-carbons from edge to innermost carbon. In PIMD simulation, meanwhile, stable adsorption site is not appeared on {delta}-carbon, but on only {alpha}-, {beta}{sub 1}-, {beta}{sub 2}-, and {gamma}-carbons. This result is due to the fact that the adsorbed hydrogen atom can easily go over the barrier for hydrogen transferring from {delta}- to {beta}{sub 1}-carbons by thermal and nuclear quantum fluctuations. The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials.

  19. Hydrogen fracture toughness tester completion

    Energy Technology Data Exchange (ETDEWEB)

    Morgan, Michael J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-09-30

    The Hydrogen Fracture Toughness Tester (HFTT) is a mechanical testing machine designed for conducting fracture mechanics tests on materials in high-pressure hydrogen gas. The tester is needed for evaluating the effects of hydrogen on the cracking properties of tritium reservoir materials. It consists of an Instron Model 8862 Electromechanical Test Frame; an Autoclave Engineering Pressure Vessel, an Electric Potential Drop Crack Length Measurement System, associated computer control and data acquisition systems, and a high-pressure hydrogen gas manifold and handling system.

  20. 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.

  1. Diffusion-trapping modelling of hydrogen recycling in tungsten under ELM-like heat loads

    Science.gov (United States)

    Schmid, K.

    2016-02-01

    The recycling of D ions impinging onto a W divertor surface is a key input parameter into the power and momentum balance at the target boundary during SOL modeling. It is described by the ratio R of the flux of recombining D2 molecules to the non-reflected incident ion flux. In steady-state plasmas where the surface is in equilibrium with the incident flux, R equals one due to particle conservation. However, during transient events such as edge localized modes (ELMs) the evolution of R with time is not straightforward to predict. Therefore, detailed diffusion-trapping calculations were performed taking into account the variations in power influx and particle energy during an ELM. They showed that in contrast to the naive expectation, that the ELM would deplete the surface and subsequently lead to ‘pumping’ (R \\ll 1) of the incident flux by the empty surface, R ≈ 1 or even R \\gt 1 occurs. This paper will first describe how the ELM was approximated in the 1D diffusion-trapping code and then discuss the evolution of R during an ELM and in the inter ELM phase. Also, an analytical picture of R will be developed which allows qualitatively understanding the evolution of R as calculated by the diffusion-trapping code.

  2. Observation and modeling of main sequence star chromospheres. 3: Differential analysis of hydrogen lines versus activity level in M dwarfs

    Science.gov (United States)

    Houdebine, E. R.; Doyle, J. G.; Koscielecki, M.

    1995-02-01

    We use the constraints at the extremes in magnetic activity level to simulate the effect of varying magnetic non-thermal heating in dM and dMe chromospheres by varying the transition region pressure and temperature minimum. We built four grids of model atmospheres with temperature minimum either at 2,660 K or 3,000 K, and a range of transition region pressure. We found that when decreasing the transition region pressure (i.e. the chromospheric temperature gradient), the Balmer lines change rapidly from emission to strong absorption, then the profiles weaken and become narrower until they disappear totally (zero Halpha stars). The Paschen and Brackett series exhibit a qualitatively similar behavior, but the `emission domain' is at a higher column mass. The Brackett lines never really develop a strong absorption. In opposition with other series, the Lyman lines show a monotonous decrease and even change to absorption for very low density models. These differences are useful spectral diagnostics for M dwarf atmospheres. All hydrogen series, except the Lyman series for intermediate and high pressures, are sensitive to the temperature minimum when large changes are considered. We also investigated the effect of the temperature break zone and found it is important only for high pressure atmospheres. Our grids of models successfully reproduce all type of observed Halpha profiles: (1) high activity with strong emission and weak self-reversal, (2) filled in intermediate activity with inner wings in emission and the core in absorption, (3) intermediate activity with strong and broad absorption, (4) low activity with weak and narrow absorption, (5) `zero activity' with an undetectable profile. We discuss the line characteristics over this wide range of physical conditions. We analyze the ionization fraction and electron density for our series of chromospheres. Changes in the ionization fraction are important throughout the pressure range. Heavy elements are the main electron

  3. The role of CFD combustion modeling in hydrogen safety management – IV: Validation based on non-homogeneous hydrogen–air experiments

    Energy Technology Data Exchange (ETDEWEB)

    Sathiah, Pratap, E-mail: pratap.sathiah78@gmail.com [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands); Komen, Ed, E-mail: komen@nrg.eu [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755 ZG Petten (Netherlands); Roekaerts, Dirk, E-mail: d.j.e.m.roekaerts@tudelft.nl [Delft University of Technology, Department of Process and Energy, Section Fluid Mechanics, Mekelweg 2, 2628 CD Delft (Netherlands)

    2016-12-15

    Highlights: • TFC combustion model is further extended to simulate flame propagation in non-homogeneous hydrogen–air mixtures. • TFC combustion model results are in good agreement with large-scale non-homogeneous hydrogen–air experiments. • The model is further extended to account for the non-uniform hydrogen–air–steam mixture for the presence of PARs on hydrogen deflagration. - Abstract: The control of hydrogen in the containment is an important safety issue in NPPs during a loss of coolant accident, because the dynamic pressure loads from hydrogen combustion can be detrimental to the structural integrity of the reactor safety systems and the reactor containment. In Sathiah et al. (2012b), we presented a computational fluid dynamics based method to assess the consequence of the combustion of uniform hydrogen–air mixtures. In the present article, the extension of this method to and its validation for non-uniform hydrogen–air mixture is described. The method is implemented in the CFD software ANSYS FLUENT using user defined functions. The extended code is validated against non-uniform hydrogen–air experiments in the ENACCEF facility. It is concluded that the maximum pressure and intermediate peak pressure were predicted within 12% and 18% accuracy. The eigen frequencies of the residual pressure wave phenomena were predicted within 4%. It is overall concluded that the current model predicts the considered ENACCEF experiments well.

  4. 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

  5. Contribution to the modelling of reversible electrolyser and hydrogen fuel cell for coupling to the photovoltaic generators; Contribution a la modelisation de systemes reversibles de types electrolyseur et pile a hydrogene en vue de leur couplage aux generateurs photovoltaiques

    Energy Technology Data Exchange (ETDEWEB)

    Rabih, S.

    2008-10-15

    A response to concerns raised by an energy mix which mainly consists of exhaustible fossil fuels harmful to the environment is to gradually substitute them by renewable energy sources, including solar or wind power. However, these intermittent flow energies set a recovery problem. They are often the source of electricity which inherits their fluctuations, which requires a transport network and which is an energy carrier not easy to store. In this context hydrogen synthesized from this renewable electricity, storing, it is considered as a stock carrier promising for the future. Various components and electrochemical processes are associated with this perspective: electrolysers, fuel cells, associations of these two functions combined in the system or integrated into a unitised reversible component. Our work is set in this perspective. It contributed to the development of advanced models of electrochemical components of electrolyser or fuel cells type, integrating reversibility for the study of their coupling to the photovoltaic generators. The models developed following a unified energetic approach use bond graph representation. After an analysis of the energy context, a state of the art of electrochemical components coupling hydrogen and electricity is presented, particularly on electrolysers and regenerative or unitised reversible fuel cells. Then, after a reminder of the principles of the Bond Graph representation, we exploit this formalism to develop an energetic model of a reversible component 'electrolyser and / or fuel cell' representative at macroscopic level of conversion reaction and dissipation phenomena, coupled in chemical, thermodynamic, electrical, thermal and fluid fields. Tests for characterization and validation conducted on small experimental devices are then described. They can illustrate the influence of operating parameters on the performance of these components. Finally, the Bond Graph model is used to study the modularity of

  6. Hydrogen vehicle fueling station

    Energy Technology Data Exchange (ETDEWEB)

    Daney, D.E.; Edeskuty, F.J.; Daugherty, M.A. [Los Alamos National Lab., NM (United States)] [and others

    1995-09-01

    Hydrogen fueling stations are an essential element in the practical application of hydrogen as a vehicle fuel, and a number of issues such as safety, efficiency, design, and operating procedures can only be accurately addressed by a practical demonstration. Regardless of whether the vehicle is powered by an internal combustion engine or fuel cell, or whether the vehicle has a liquid or gaseous fuel tank, the fueling station is a critical technology which is the link between the local storage facility and the vehicle. Because most merchant hydrogen delivered in the US today (and in the near future) is in liquid form due to the overall economics of production and delivery, we believe a practical refueling station should be designed to receive liquid. Systems studies confirm this assumption for stations fueling up to about 300 vehicles. Our fueling station, aimed at refueling fleet vehicles, will receive hydrogen as a liquid and dispense it as either liquid, high pressure gas, or low pressure gas. Thus, it can refuel any of the three types of tanks proposed for hydrogen-powered vehicles -- liquid, gaseous, or hydride. The paper discusses the fueling station design. Results of a numerical model of liquid hydrogen vehicle tank filling, with emphasis on no vent filling, are presented to illustrate the usefulness of the model as a design tool. Results of our vehicle performance model illustrate our thesis that it is too early to judge what the preferred method of on-board vehicle fuel storage will be in practice -- thus our decision to accommodate all three methods.

  7. Influence of the formation- and passivation rate of boron-oxygen defects for mitigating carrier-induced degradation in silicon within a hydrogen-based model

    Energy Technology Data Exchange (ETDEWEB)

    Hallam, Brett, E-mail: brett.hallam@unsw.edu.au; Abbott, Malcolm; Nampalli, Nitin; Hamer, Phill; Wenham, Stuart [School of Photovoltaics and Renewable Energy Engineering, Level 1 Tyree Energy Technologies Building, University of New South Wales, Kensington, NSW 2052 (Australia)

    2016-02-14

    A three-state model is used to explore the influence of defect formation- and passivation rates of carrier-induced degradation related to boron-oxygen complexes in boron-doped p-type silicon solar cells within a hydrogen-based model. The model highlights that the inability to effectively mitigate carrier-induced degradation at elevated temperatures in previous studies is due to the limited availability of defects for hydrogen passivation, rather than being limited by the defect passivation rate. An acceleration of the defect formation rate is also observed to increase both the effectiveness and speed of carrier-induced degradation mitigation, whereas increases in the passivation rate do not lead to a substantial acceleration of the hydrogen passivation process. For high-throughput mitigation of such carrier-induced degradation on finished solar cell devices, two key factors were found to be required, high-injection conditions (such as by using high intensity illumination) to enable an acceleration of defect formation whilst simultaneously enabling a rapid passivation of the formed defects, and a high temperature to accelerate both defect formation and defect passivation whilst still ensuring an effective mitigation of carrier-induced degradation.

  8. Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

    Science.gov (United States)

    Lindoy, Lachlan P.; Kolmann, Stephen J.; D'Arcy, Jordan H.; Crittenden, Deborah L.; Jordan, Meredith J. T.

    2015-11-01

    Finite temperature quantum and anharmonic effects are studied in H2-Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H2. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H2 molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔUads, and enthalpy, ΔHads, for H2 adsorption onto Li+-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H2-Li+-benzene are the "helicopter" and "ferris wheel" H2 rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔUads and ΔHads are -13.3 ± 0.1 and -14.5 ± 0.1 kJ mol-1, respectively.

  9. Postconditioning with inhaled hydrogen promotes survival of retinal ganglion cells in a rat model of retinal ischemia/reperfusion injury.

    Science.gov (United States)

    Wang, Ruobing; Wu, Jiangchun; Chen, Zeli; Xia, Fangzhou; Sun, Qinglei; Liu, Lin

    2016-02-01

    Retinal ischemia/reperfusion (I/R) injury plays a crucial role in the pathophysiology of various ocular diseases. Intraperitoneal injection or ocular instillation with hydrogen (H2)-rich saline was recently shown to be neuroprotective in the retina due to its anti-oxidative and anti-inflammatory effects. Our study aims to explore whether postconditioning with inhaled H2 can protect retinal ganglion cells (RGCs) in a rat model of retinal I/R injury. Retinal I/R injury was performed on the right eyes of rats and was followed by inhalation of 67% H2 mixed with 33% oxygen immediately after ischemia for 1h daily for one week. RGC density was counted using haematoxylin and eosin (HE) staining and retrograde labeling with cholera toxin beta (CTB). Visual function was assessed using flash visual evoked potentials (FVEP) and pupillary light reflex (PLR). Potential biomarkers of retinal oxidative stress and inflammatory responses were measured, including the expression of 4-Hydroxynonenalv (4-HNE), interleukin-1 beta (IL1-β) and tumor necrosis factor alpha (TNF-α). HE and CTB tracing showed that the survival rate of RGCs in the H2-treated group was significantly higher than the rate in the I/R group. Rats with H2 inhalation showed better visual function in assessments of FVEP and PLR. Moreover, H2 treatment significantly decreased the number of 4-HNE-stained cells in the ganglion cell layer and inhibited the retinal overexpression of IL1-β and TNF-α that was induced by retinal I/R injury. Our results demonstrate that postconditioning with inhaled high-dose H2 appears to confer neuroprotection against retinal I/R injury via anti-oxidative, anti-inflammatory and anti-apoptosis pathways.

  10. Hydrogen improves glycemic control in type1 diabetic animal model by promoting glucose uptake into skeletal muscle.

    Directory of Open Access Journals (Sweden)

    Haruka Amitani

    Full Text Available Hydrogen (H(2 acts as a therapeutic antioxidant. However, there are few reports on H(2 function in other capacities in diabetes mellitus (DM. Therefore, in this study, we investigated the role of H(2 in glucose transport by studying cultured mouse C2C12 cells and human hepatoma Hep-G2 cells in vitro, in addition to three types of diabetic mice [Streptozotocin (STZ-induced type 1 diabetic mice, high-fat diet-induced type 2 diabetic mice, and genetically diabetic db/db mice] in vivo. The results show that H(2 promoted 2-[(14C]-deoxy-d-glucose (2-DG uptake into C2C12 cells via the translocation of glucose transporter Glut4 through activation of phosphatidylinositol-3-OH kinase (PI3K, protein kinase C (PKC, and AMP-activated protein kinase (AMPK, although it did not stimulate the translocation of Glut2 in Hep G2 cells. H(2 significantly increased skeletal muscle membrane Glut4 expression and markedly improved glycemic control in STZ-induced type 1 diabetic mice after chronic intraperitoneal (i.p. and oral (p.o. administration. However, long-term p.o. administration of H(2 had least effect on the obese and non-insulin-dependent type 2 diabetes mouse models. Our study demonstrates that H(2 exerts metabolic effects similar to those of insulin and may be a novel therapeutic alternative to insulin in type 1 diabetes mellitus that can be administered orally.

  11. Numerical modeling of hydrogen diffusion in structural steels under cathodic overprotection and its effects on fatigue crack propagation

    Energy Technology Data Exchange (ETDEWEB)

    Silva Diniz, D.; Almeida Silva, A. [Federal University of Campina Grande, Campina Grande-PB (Brazil); Andrade Barbosa, J.M. [Federal University of Pernambuco, Recife-PE (Brazil); Palma Carrasco, J.

    2012-05-15

    This paper presents a numerical simulation of the effect of hydrogen atomic diffusion on fatigue crack propagation on structural steels. The simulation was performed with a specimen type CT of API 5CT P110 steel, loaded in the tensile opening mode, in plane strain state and under the effects of a cyclic mechanical load and the hydrogen concentration at the crack tip. As hydrogen source, a cathodic protection system was considered, commonly used in subsea pipelines. The equations of evolution of variables at the crack tip form a non-linear system of ordinary differential equations that was solved by means of the 4th order Runge-Kutta method. The solid-solid diffusion through the lattice ahead of the crack tip was simulated using the finite difference method. The simulations results show that under these conditions, the fatigue crack evolution process is enhanced by the hydrogen presence in the material, and that the start time of the crack propagation decreases as its concentration increases. These results show good correlation and consistency with macroscopic observations, providing a better understanding of hydrogen embrittlement in fatigue crack propagation processes in structural steels. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Metallic Hydrogen

    Science.gov (United States)

    Silvera, Isaac; Zaghoo, Mohamed; Salamat, Ashkan

    2015-03-01

    Hydrogen is the simplest and most abundant element in the Universe. At high pressure it is predicted to transform to a metal with remarkable properties: room temperature superconductivity, a metastable metal at ambient conditions, and a revolutionary rocket propellant. Both theory and experiment have been challenged for almost 80 years to determine its condensed matter phase diagram, in particular the insulator-metal transition. Hydrogen is predicted to dissociate to a liquid atomic metal at multi-megabar pressures and T =0 K, or at megabar pressures and very high temperatures. Thus, its predicted phase diagram has a broad field of liquid metallic hydrogen at high pressure, with temperatures ranging from thousands of degrees to zero Kelvin. In a bench top experiment using static compression in a diamond anvil cell and pulsed laser heating, we have conducted measurements on dense hydrogen in the region of 1.1-1.7 Mbar and up to 2200 K. We observe a first-order phase transition in the liquid phase, as well as sharp changes in optical transmission and reflectivity when this phase is entered. The optical signature is that of a metal. The mapping of the phase line of this transition is in excellent agreement with recent theoretical predictions for the long-sought plasma phase transition to metallic hydrogen. Research supported by the NSF, Grant DMR-1308641, the DOE Stockpile Stewardship Academic Alliance Program, Grant DE-FG52-10NA29656, and NASA Earth and Space Science Fellowship Program, Award NNX14AP17H.

  13. On determination of the degree of dissociation of hydrogen in non-equilibrium plasmas by means of emission spectroscopy: I. The collision-radiative model and numerical experiments

    Energy Technology Data Exchange (ETDEWEB)

    Lavrov, B P [Faculty of Physics, St Petersburg State University, St Petersburg 198504 (Russian Federation); Pipa, A V [Faculty of Physics, St Petersburg State University, St Petersburg 198504 (Russian Federation); Roepcke, J [INP-Greifswald, Friedrich-Ludwig-Jahn-Str. 19, 17489 Greifswald (Germany)

    2006-02-15

    A new spectroscopic method of determination of the degree of dissociation of hydrogen is proposed. The method is based on measurements of the relative intensities of two atomic lines of the Balmer series, H{sub {alpha}} and H{sub {beta}}, and of one molecular line, the (2-2)Q1 line of the Fulcher-{alpha} system. These intensities are related to two plasma parameters: (i) the ratio of atomic and molecular hydrogen densities [H]/[H{sub 2}], connected with the degree of dissociation of hydrogen and (ii) the artificial parameter T{sub e}{sup eff}, characterizing a tail of an electron energy distribution function (EEDF) in the threshold region of electron impact excitation cross sections. The link between measured relative line intensities and plasma parameters was found in the framework of a most simple collision-radiative model taking into account only the direct and dissociative electron impact excitation and spontaneous decay of excited states. Numerical simulations made it possible to analyse main peculiarities and to estimate the range of the applicability of the method concerning numerical values of [H]/[H{sub 2}] and T{sub e}{sup eff}. For the first time, the fine structure of Balmer lines was taken into account in the spectroscopic determination of the degree of dissociation of hydrogen in non-equilibrium plasmas. The rate coefficients for electron impact excitation of the d{sup 3}{pi}{sub v}{sup -}, v = 2, N = 1 rovibronic level of the hydrogen molecule were calculated with a Maxwellian EEDF for electron temperatures T{sub e} 0.5-100 eV. Earlier calculated values of the emission rate coefficients for direct and dissociative electron impact excitation of H{sub {alpha}} and H{sub {beta}} lines were extended for electron temperatures up to 100 eV.

  14. 氢原子斯塔克效应的结构平衡模型仿真%Structural Equation Modeling Simulation of Hydrogen Atom Stark Effect

    Institute of Scientific and Technical Information of China (English)

    周志祥

    2015-01-01

    斯塔克效应常应用于原子分子结构的研究,对氢原子进行结构平衡模型数学建模和仿真,可以准确分析氢原子在外电场作用下能级和光谱特性.传统的氢原子斯塔克效应结构平衡采用双线间隔分离模型,对原始读数和测量值的等价分析具有随机性,不能有效实现结构平衡.提出一种基于固有电偶极矩外电场分析的氢原子斯塔克效应的结构平衡模型.首先分析氢原子的原子特性,进行斯塔克效应数学建模,分析氢原子的晶体反应谱线分裂特征模型,光谱的发射是由于价电子的跃迁形成,电场一定会改变原子内部电荷的分布,得出斯塔克效应下的结构平衡和模型的能级分裂,其裂距与电场强度成正比,采用固有电偶极矩外电场分析,实现数学模型构建,并通过Matlab进行仿真实现.实验结果表明,模型能有效反映氢原子斯塔库克效应下的光谱特征,基于固有电偶极矩外电场分析,外电场能耗降低,性能稳定.%The study of Stark effect applied to atomic and molecular structure, structural balance model for mathematical modeling and Simulation of the hydrogen atom, can accurate analysis of the hydrogen atom in the level in the external elec-tric field and spectral characteristics. The traditional hydrogen atomic Stark effect structure equilibrium separation model adopts double spaced, randomness is equivalent to the original reading and analysis of the measured value, can not effec-tively to achieve structural balance. Put forward a kind of intrinsic electric dipole moment equilibrium structure analysis of external electric field of the hydrogen atom Stark effect model based on. The first atomic properties analysis of atomic and hydrogen, Stark effect on mathematical modeling, analysis of crystal reaction of hydrogen atomic spectral line splitting fea-ture model, spectral emission is due to transition of the valence electron, electric field distribution will

  15. Development of performance model and optimization strategy for standalone operation of CPV-hydrogen system utilizing multi-junction solar cell

    KAUST Repository

    Burhan, Muhammad

    2017-09-16

    Despite highest energy potential, solar energy is only available during diurnal period with varying intensity. Therefore, owing to solar intermittency, solar energy systems need to operate in standalone configuration for steady power supply which requires reliable and sustainable energy storage. Hydrogen production has proved to be the most reliable and sustainable energy storage option for medium and long term operation. However, at the first priority, solar energy must be captured with high efficiency, in order to reduce the overall size of the system and energy storage. Multi-junction solar cells (MJCs) provide highest energy efficiency among all of the photovoltaic technologies and the concentrated photovoltaic (CPV) system concept makes their use cost effective. However, literature is lacking the performance model and optimization strategy for standalone operation of the CPV-hydrogen system. In addition, there is no commercial tool available that can analyze CPV performance, utilizing multi-junction solar cell. This paper proposes the performance model for the CPV-hydrogen systems and the multi-objective optimization strategy for its standalone operation and techno-economic analysis, using micro genetic algorithm (micro-GA). The electrolytic hydrogen production with compression storage and fuel cell, is used as energy storage system. The CPV model is verified for the experimental data of InGaP/InGaAs/Ge triple junction solar cell. An optimal CPV system design is provided for uninterrupted power supply, even under seasonal weather variations. Such approach can be easily integrated with commercial tools and the presented performance data can be used for the design of individual components of the system.

  16. Hydrogen isotope separation by cryogenic distillation: system modelization and design; La separation des isotopes de l`hydrogene par distillation cryogenique: modelisation et conception des installations

    Energy Technology Data Exchange (ETDEWEB)

    Latge, C.; Boisset-Baticle, L.; Buvat, J.C. [CEA Centre d`Etudes de Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. d`Etudes des Reacteurs

    1994-12-31

    The design of fusion reactor systems involves high safety constraints, especially concerning tritium quantity retained in the reactor processes. It is thus necessary to carefully design the separation cascade in order to minimize the tritium inventory. A simulation code has been developed which describes precisely the packed column, based on a mass transfer model and on an automatic optimization procedure for isotopic separation cascades. 4 figs., 5 refs.

  17. Microscopic models for proton transfer in water and strongly hydrogen-bonded complexes with a single-well proton potential

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2004-01-01

    A new mechanism and formalism for proton transfer in donor-acceptor comple